{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# ParquetDB with the Jarvis Dataset DFT_3D\n",
    "\n",
    "This tutorial demonstrates how to use the **ParquetDB** package to create, manage, and query a dataset from the Jarvis project (specifically the `dft_3d` dataset). We'll cover:\n",
    "\n",
    "- Downloading and unzipping the dataset\n",
    "- Loading and cleaning the dataset using Pandas\n",
    "- Creating a ParquetDB database\n",
    "- Inspecting the database schema\n",
    "- Performing a full table read\n",
    "- Reading the data in batches\n",
    "\n",
    "Let's get started!"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "!pip install parquetdb\n",
    "!pip install jarvis-tools"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import os\n",
    "import json\n",
    "import time\n",
    "import zipfile\n",
    "import pandas as pd\n",
    "import pyarrow as pa\n",
    "from glob import glob\n",
    "\n",
    "# Import the ParquetDB package\n",
    "from jarvis.db.figshare import data\n",
    "from parquetdb import ParquetDB, config\n",
    "\n",
    "\n",
    "# Change the data directory to the one you want to use\n",
    "data_dir = config.data_dir"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Downloading the Jarvis Dataset\n",
    "\n",
    "The following function downloads the Jarvis dataset and unzips any downloaded zip files. The dataset is stored in a specified directory."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Obtaining 3D dataset 76k ...\n",
      "Reference:https://www.nature.com/articles/s41524-020-00440-1\n",
      "Other versions:https://doi.org/10.6084/m9.figshare.6815699\n",
      "Loading the zipfile...\n",
      "Loading completed.\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "[{'jid': 'JVASP-90856',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'TiCuSiAs',\n",
       "  'formation_energy_peratom': -0.42762,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.566933224304235, 0.0, -0.0],\n",
       "    [0.0, 3.566933224304235, -0.0],\n",
       "    [-0.0, -0.0, 9.397075454186664]],\n",
       "   'coords': [[2.6751975000000003, 2.6751975000000003, 7.376101754328542],\n",
       "    [0.8917325, 0.8917325, 2.0209782456714573],\n",
       "    [0.8917325, 2.6751975000000003, 4.69854],\n",
       "    [2.6751975000000003, 0.8917325, 4.69854],\n",
       "    [0.8917325, 2.6751975000000003, 0.0],\n",
       "    [2.6751975000000003, 0.8917325, 0.0],\n",
       "    [2.6751975000000003, 2.6751975000000003, 2.8894795605846353],\n",
       "    [0.8917325, 0.8917325, 6.507600439415366]],\n",
       "   'elements': ['Ti', 'Ti', 'Cu', 'Cu', 'Si', 'Si', 'As', 'As'],\n",
       "   'abc': [3.56693, 3.56693, 9.39708],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -3.37474,\n",
       "  'epsx': 76.23,\n",
       "  'epsy': 76.23,\n",
       "  'epsz': 54.0402,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0423,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90856.xml target='_blank' >JVASP-90856</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.956,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1080455',\n",
       "  'search': '-As-Cu-Si-Ti'},\n",
       " {'jid': 'JVASP-86097',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'DyB6',\n",
       "  'formation_energy_peratom': -0.41596,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.089078911208881, 0.0, 0.0],\n",
       "    [-0.0, 4.089078911208881, -0.0],\n",
       "    [0.0, -0.0, 4.089078911208881]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.8121488741123271, 2.04454, 2.04454],\n",
       "    [2.04454, 3.276931125887674, 2.04454],\n",
       "    [2.04454, 0.8121488741123271, 2.04454],\n",
       "    [3.276931125887674, 2.04454, 2.04454],\n",
       "    [2.04454, 2.04454, 0.8121488741123271],\n",
       "    [2.04454, 2.04454, 3.276931125887674]],\n",
       "   'elements': ['Dy', 'B', 'B', 'B', 'B', 'B', 'B'],\n",
       "   'abc': [4.08908, 4.08908, 4.08908],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1000,\n",
       "  'optb88vdw_total_energy': -5.79186,\n",
       "  'epsx': 140.9742,\n",
       "  'epsy': 140.9742,\n",
       "  'epsz': 140.9742,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '613601,613595,150623',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0456,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86097.xml target='_blank' >JVASP-86097</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.522,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86097.zip,https://ndownloader.figshare.com/files/25258037',\n",
       "   'OPT-Bandst,JVASP-86097.zip,https://ndownloader.figshare.com/files/24011081',\n",
       "   'DFT-SCF,JVASP-86097.zip,https://ndownloader.figshare.com/files/23566679'],\n",
       "  'nat': 7,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568319',\n",
       "  'search': '-B-Dy'},\n",
       " {'jid': 'JVASP-64906',\n",
       "  'spg_number': '119',\n",
       "  'spg_symbol': 'I-4m2',\n",
       "  'formula': 'Be2OsRu',\n",
       "  'formation_energy_peratom': 0.04847,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.833590720595598,\n",
       "     1.833590720595598,\n",
       "     3.4849681632445244],\n",
       "    [1.833590720595598, -1.833590720595598, 3.4849681632445244],\n",
       "    [1.833590720595598, 1.833590720595598, -3.4849681632445244]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.83359, 0.0, 1.742485],\n",
       "    [0.0, 0.0, 3.48497],\n",
       "    [0.0, 1.83359, 1.742485]],\n",
       "   'elements': ['Be', 'Be', 'Os', 'Ru'],\n",
       "   'abc': [4.34386, 4.34386, 4.34386],\n",
       "   'angles': [130.0642, 130.0642, 73.3042],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.65924,\n",
       "  'epsx': 215.4488,\n",
       "  'epsy': 215.4488,\n",
       "  'epsz': 159.4368,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 23.94,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.3183,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Be',\n",
       "    'a',\n",
       "    '-1.504',\n",
       "    '0.001',\n",
       "    '0.001',\n",
       "    '0.001',\n",
       "    '-1.504',\n",
       "    '0.001',\n",
       "    '0.001',\n",
       "    '0.001',\n",
       "    '3.009'],\n",
       "   ['Be',\n",
       "    'd',\n",
       "    '-0.62',\n",
       "    '0.001',\n",
       "    '0.001',\n",
       "    '0.001',\n",
       "    '-0.62',\n",
       "    '0.001',\n",
       "    '0.001',\n",
       "    '0.001',\n",
       "    '1.239'],\n",
       "   ['Os',\n",
       "    'b',\n",
       "    '11.97',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '11.97',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-23.94'],\n",
       "   ['Ru',\n",
       "    'c',\n",
       "    '6.036',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '6.036',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-12.071']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64906.xml target='_blank' >JVASP-64906</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '119',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 10.96,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64906.zip,https://ndownloader.figshare.com/files/24863975',\n",
       "   'OPT-Bandst,JVASP-64906.zip,https://ndownloader.figshare.com/files/23975597',\n",
       "   'DFT-SCF,JVASP-64906.zip,https://ndownloader.figshare.com/files/23489243'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-3eaf68dd483bf4f4',\n",
       "  'search': '-Be-Os-Ru'},\n",
       " {'jid': 'JVASP-98225',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'KBi',\n",
       "  'formation_energy_peratom': -0.4414,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.472,\n",
       "  'atoms': {'lattice_mat': [[7.2963518353359165, 0.0, 0.0],\n",
       "    [0.0, 12.357041682775112, -5.2845586858227165],\n",
       "    [0.0, -0.0387593429993432, 14.224638121809875]],\n",
       "   'coords': [[0.915242849989437, 6.855852122669934, 9.072691488805011],\n",
       "    [4.624926092686879, 4.410242674901673, 10.692815115124906],\n",
       "    [6.319598907313122, 10.588762674901673, 8.050535115124907],\n",
       "    [2.6714239073131205, 7.908037325098326, -1.7527351151248998],\n",
       "    [2.160203276580653, 0.46740047015408986, 5.445837057504562],\n",
       "    [5.808378276580651, 5.672359529845909, 6.136522942495441],\n",
       "    [5.136146723419349, 11.850879529845914, 3.4942429424954384],\n",
       "    [1.4879717234193466, 6.645920470154087, 2.8035570575045634],\n",
       "    [0.9767510926868789, 1.7295173250983271, 0.8895448848751],\n",
       "    [4.149189130241182, 3.7835217605140947, 3.289715069117776],\n",
       "    [6.795335869758818, 9.962041760514095, 0.6474350691177748],\n",
       "    [3.147160869758816, 8.534758239485901, 5.650364930882219],\n",
       "    [2.732932150010564, 0.6773321226699319, 11.714971488805013],\n",
       "    [6.3811071500105605, 5.462427877330069, -0.13261148880500784],\n",
       "    [4.56341784998944, 11.640947877330065, -2.774891488805006],\n",
       "    [0.5010141302411835, 2.3562382394859105, 8.292644930882215],\n",
       "    [2.57977406359738, 10.129401145455988, 8.824521146549861],\n",
       "    [6.227949063597383, 8.367398854544012, -2.5267211465498614],\n",
       "    [2.8191403695947996, 4.588088605622105, -0.30548283747092936],\n",
       "    [6.467315369594803, 1.5516713943778946, 11.887842837470933],\n",
       "    [4.477209630405198, 7.730191394377894, 9.245562837470933],\n",
       "    [0.8290346304051991, 10.766608605622105, -2.947762837470929],\n",
       "    [0.44432405371819356, 3.3442489732904943, 4.068158750100403],\n",
       "    [3.2038509462818063, 9.5227689732905, 1.4258787501003996],\n",
       "    [6.852025946281809, 8.974031026709499, 4.871921249899597],\n",
       "    [2.125497471695336, 4.814663054405411, 6.181902909761823],\n",
       "    [5.773672471695338, 1.3250969455945911, 5.40045709023818],\n",
       "    [5.170852528304662, 7.503616945594589, 2.7581770902381804],\n",
       "    [1.5226775283046639, 10.99318305440541, 3.5396229097618233],\n",
       "    [1.0684009364026184, 3.950881145455989, 11.46680114654986],\n",
       "    [4.092499053718192, 2.7955110267095065, 7.514201249899595],\n",
       "    [4.716575936402617, 2.188878854544011, 0.11555885345013912]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi'],\n",
       "   'abc': [7.29635, 13.439606, 14.224693],\n",
       "   'angles': [113.3104, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.42496,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '55065',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98225.xml target='_blank' >JVASP-98225</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.145,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 32,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-31104',\n",
       "  'search': '-Bi-K'},\n",
       " {'jid': 'JVASP-10',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'VSe2',\n",
       "  'formation_energy_peratom': -0.71026,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.6777483798834445,\n",
       "     -2.9059452409270157,\n",
       "     -1.1e-15],\n",
       "    [1.6777483798834438, 2.9059452409270126, -7e-16],\n",
       "    [-6.5e-15, -8e-16, 6.220805465667012]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.67775, -0.9686519372999812, 4.6529213966213625],\n",
       "    [1.67775, 0.9686519372999813, 1.5678886033786343]],\n",
       "   'elements': ['V', 'Se', 'Se'],\n",
       "   'abc': [3.355502, 3.355502, 6.22081],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[136.4, 27.8, 17.5, 0.0, -5.5, 0.0],\n",
       "   [27.8, 136.4, 17.5, 0.0, 5.5, 0.0],\n",
       "   [17.5, 17.5, 40.7, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 54.3, 0.0, -5.5],\n",
       "   [-5.5, 5.5, 0.0, 0.0, 13.7, 0.0],\n",
       "   [0.0, 0.0, 0.0, -5.5, 0.0, 13.7]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.87823,\n",
       "  'epsx': 47.029,\n",
       "  'epsy': 47.029,\n",
       "  'epsz': 28.1625,\n",
       "  'mepsx': 79.071,\n",
       "  'mepsy': 78.7247,\n",
       "  'mepsz': 18.006,\n",
       "  'modes': [-0.22, -0.1, -0.1, 142.22, 142.22, 192.04, 192.04, 213.17, 335.68],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 89.678,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '86520,652160,652163,652158',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 54.202007359999996,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 44.92431191,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 9.27769545,\n",
       "  'max_ir_mode': 342.84,\n",
       "  'min_ir_mode': 204.14,\n",
       "  'n-Seebeck': 18.273333333333333,\n",
       "  'p-Seebeck': 17.486666666666665,\n",
       "  'n-powerfact': 657.17,\n",
       "  'p-powerfact': 614.0833333333334,\n",
       "  'ncond': 2033190.9766666666,\n",
       "  'pcond': 2045950.9833333334,\n",
       "  'nkappa': 2798132623333333.0,\n",
       "  'pkappa': 2811808060000000.0,\n",
       "  'ehull': 0.0156,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['V',\n",
       "    'a',\n",
       "    '22.568',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '22.559',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-45.127'],\n",
       "   ['Se',\n",
       "    'd',\n",
       "    '44.839',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '44.839',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-89.678']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-10.xml target='_blank' >JVASP-10</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 83.78,\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.718,\n",
       "  'poisson': 0.23,\n",
       "  'raw_files': ['FD-ELAST,JVASP-10.zip,https://ndownloader.figshare.com/files/22974773',\n",
       "   'DFPT,JVASP-10.zip,https://ndownloader.figshare.com/files/22941365',\n",
       "   'OPT-LOPTICS,JVASP-10.zip,https://ndownloader.figshare.com/files/24034247',\n",
       "   'OPT-Bandst,JVASP-10.zip,https://ndownloader.figshare.com/files/23711741',\n",
       "   'TBMBJ,JVASP-10.zip,https://ndownloader.figshare.com/files/23569880',\n",
       "   'DFT-SCF,JVASP-10.zip,https://ndownloader.figshare.com/files/23125367'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 48.79,\n",
       "  'shear_modulus_gv': 33.05,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-694',\n",
       "  'search': '-Se-V'},\n",
       " {'jid': 'JVASP-14014',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'TbMnSi',\n",
       "  'formation_energy_peratom': -0.45468,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.157436115454804, -0.0, 0.0],\n",
       "    [-0.0, 7.038494037846648, 0.0],\n",
       "    [0.0, 0.0, 7.411178065479046]],\n",
       "   'coords': [[1.03936, 3.5297113203186985, 1.381352071214105],\n",
       "    [3.11808, 3.5087786796813027, 6.0298279287858945],\n",
       "    [1.03936, 0.010466320318697958, 2.3242379287858976],\n",
       "    [3.11808, 7.028023679681302, 5.086942071214105],\n",
       "    [3.11808, 6.059336864438079, 0.4466885362013862],\n",
       "    [1.03936, 0.97915313556192, 6.964491463798615],\n",
       "    [3.11808, 2.5400918644380797, 3.258901463798613],\n",
       "    [1.03936, 4.498398135561922, 4.1522785362013845],\n",
       "    [1.03936, 5.578951622271025, 6.610139899915862],\n",
       "    [3.11808, 1.4595383777289754, 0.8010401000841395],\n",
       "    [1.03936, 2.059706622271025, 4.506630100084138],\n",
       "    [3.11808, 4.978783377728976, 2.9045498999158594]],\n",
       "   'elements': ['Tb',\n",
       "    'Tb',\n",
       "    'Tb',\n",
       "    'Tb',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si'],\n",
       "   'abc': [4.15744, 7.03849, 7.41118],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 9.175,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -4.35889,\n",
       "  'epsx': 164.13,\n",
       "  'epsy': 162.8481,\n",
       "  'epsz': 180.9021,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 8.916000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '88060,88271',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 12.21,\n",
       "  'p-Seebeck': 12.536666666666667,\n",
       "  'n-powerfact': 221.95666666666668,\n",
       "  'p-powerfact': 238.83,\n",
       "  'ncond': 569668.7399999999,\n",
       "  'pcond': 570793.0333333333,\n",
       "  'nkappa': 877742133333333.4,\n",
       "  'pkappa': 875854566666666.9,\n",
       "  'ehull': 0.0817,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14014.xml target='_blank' >JVASP-14014</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 7.41,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-14014.zip,https://ndownloader.figshare.com/files/24239606',\n",
       "   'OPT-Bandst,JVASP-14014.zip,https://ndownloader.figshare.com/files/23787488',\n",
       "   'DFT-SCF,JVASP-14014.zip,https://ndownloader.figshare.com/files/23199686'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-20597',\n",
       "  'search': '-Mn-Si-Tb'},\n",
       " {'jid': 'JVASP-64664',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4NaBi',\n",
       "  'formation_energy_peratom': 0.09202,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.1858714074842, 5.1858714074842],\n",
       "    [5.1858714074842, 0.0, 5.1858714074842],\n",
       "    [5.1858714074842, 5.1858714074842, -0.0]],\n",
       "   'coords': [[6.461249579137594, 3.9104904208624456, 3.9104904208624456],\n",
       "    [6.461249579137594, 6.461249579137594, 6.461249579137594],\n",
       "    [3.9104904208624456, 6.461249579137594, 3.9104904208624456],\n",
       "    [3.9104904208624456, 3.9104904208624456, 6.461249579137594],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.592935, 2.592935, 2.592935]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Na', 'Bi'],\n",
       "   'abc': [7.333928, 7.333928, 7.333928],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[14.9, 10.7, 10.7, 0.0, -0.0, -0.0],\n",
       "   [10.7, 14.9, 10.7, -0.0, 0.0, 0.0],\n",
       "   [10.7, 10.7, 14.9, -0.0, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, -0.8, -0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, -0.8, -0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, -0.0, -0.8]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': 0.26552,\n",
       "  'epsx': 117.2598,\n",
       "  'epsy': 117.2598,\n",
       "  'epsz': 117.2598,\n",
       "  'mepsx': 198.1112,\n",
       "  'mepsy': 196.7643,\n",
       "  'mepsz': 197.8337,\n",
       "  'modes': [-48.59,\n",
       "   -42.32,\n",
       "   -32.1,\n",
       "   -19.51,\n",
       "   -0.42,\n",
       "   12.37,\n",
       "   16.12,\n",
       "   18.98,\n",
       "   24.27,\n",
       "   43.39,\n",
       "   44.02,\n",
       "   55.38,\n",
       "   71.72,\n",
       "   79.4,\n",
       "   84.54,\n",
       "   86.01,\n",
       "   86.69,\n",
       "   102.26,\n",
       "   103.21,\n",
       "   134.99],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -19.19,\n",
       "  'p-Seebeck': -20.04,\n",
       "  'n-powerfact': 593.76,\n",
       "  'p-powerfact': 639.71,\n",
       "  'ncond': 1612079.8,\n",
       "  'pcond': 1593110.8,\n",
       "  'nkappa': 2200108999999999.8,\n",
       "  'pkappa': 2187118100000000.0,\n",
       "  'ehull': 0.5443,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64664.xml target='_blank' >JVASP-64664</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.651,\n",
       "  'poisson': 0.53,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64664.zip,https://ndownloader.figshare.com/files/23078546',\n",
       "   'OPT-LOPTICS,JVASP-64664.zip,https://ndownloader.figshare.com/files/24862892',\n",
       "   'OPT-Bandst,JVASP-64664.zip,https://ndownloader.figshare.com/files/23974586',\n",
       "   'TBMBJ,JVASP-64664.zip,https://ndownloader.figshare.com/files/23686613',\n",
       "   'DFT-SCF,JVASP-64664.zip,https://ndownloader.figshare.com/files/23488403'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 12.1,\n",
       "  'shear_modulus_gv': 0.36,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-b978a07ef71bc858',\n",
       "  'search': '-Ba-Bi-Na'},\n",
       " {'jid': 'JVASP-22556',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'SrFeO3',\n",
       "  'formation_energy_peratom': -2.07159,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.790914410660539, -0.0, 0.0],\n",
       "    [0.0, 3.790914410660539, 0.0],\n",
       "    [-0.0, -0.0, 3.790914410660539]],\n",
       "   'coords': [[1.8954512090900095, 1.8954512090900095, 1.8954512090900095],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.8954512090900095, 0.0, 0.0],\n",
       "    [0.0, 1.8954512090900095, 0.0],\n",
       "    [0.0, 0.0, 1.8954512090900095]],\n",
       "   'elements': ['Sr', 'Fe', 'O', 'O', 'O'],\n",
       "   'abc': [3.79091, 3.79091, 3.79091],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -4.76022,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '163228,91062,92335',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 19.67,\n",
       "  'p-Seebeck': 19.52,\n",
       "  'n-powerfact': 1396.62,\n",
       "  'p-powerfact': 1377.11,\n",
       "  'ncond': 3608025.5,\n",
       "  'pcond': 3613968.0,\n",
       "  'nkappa': 4867717700000000.0,\n",
       "  'pkappa': 4870173000000001.0,\n",
       "  'ehull': 0.1769,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22556.xml target='_blank' >JVASP-22556</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.836,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-22556.zip,https://ndownloader.figshare.com/files/23836967',\n",
       "   'DFT-SCF,JVASP-22556.zip,https://ndownloader.figshare.com/files/23286167'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-510624',\n",
       "  'search': '-Fe-O-Sr'},\n",
       " {'jid': 'JVASP-86726',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'LuNi4Sn',\n",
       "  'formation_energy_peratom': -0.42539,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.284492173131309,\n",
       "     1.636192e-10,\n",
       "     2.4736525652019936],\n",
       "    [1.428164057864698, 4.039456881219389, 2.4736525652019936],\n",
       "    [4.62785e-10, 3.272383e-10, 4.947304128800708]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [3.5697033635034026, 2.5241654833985705, 3.7116924351185876],\n",
       "    [2.856326248769586, 0.506423549804137, 4.947299999999932],\n",
       "    [1.4295670242234522, 2.5241654833986114, 4.947299999999932],\n",
       "    [3.5697033635035176, 2.5241654833986513, 6.182907564881475],\n",
       "    [1.4281625, 1.009865, 2.47365]],\n",
       "   'elements': ['Lu', 'Ni', 'Ni', 'Ni', 'Ni', 'Sn'],\n",
       "   'abc': [4.947302, 4.947305, 4.9473],\n",
       "   'angles': [60.0, 60.0, 60.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -1.73501,\n",
       "  'epsx': 233.2762,\n",
       "  'epsy': 233.2761,\n",
       "  'epsz': 233.2761,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '104808',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86726.xml target='_blank' >JVASP-86726</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 10.249,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86726.zip,https://ndownloader.figshare.com/files/25255523',\n",
       "   'OPT-Bandst,JVASP-86726.zip,https://ndownloader.figshare.com/files/24010148',\n",
       "   'DFT-SCF,JVASP-86726.zip,https://ndownloader.figshare.com/files/23568230'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568552',\n",
       "  'search': '-Lu-Ni-Sn'},\n",
       " {'jid': 'JVASP-28634',\n",
       "  'spg_number': '156',\n",
       "  'spg_symbol': 'P3m1',\n",
       "  'formula': 'MoW3Se2S6',\n",
       "  'formation_energy_peratom': -0.79449,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.689,\n",
       "  'atoms': {'lattice_mat': [[3.2250494729190726, 2.216578e-10, 2.163e-13],\n",
       "    [-1.6125242360333125, 2.7929740932668943, -8.4754501616e-06],\n",
       "    [6.6135e-12, -9.7386036979e-05, 34.14068378844537]],\n",
       "   'coords': [[3.3331503072417233e-06, 1.861868507360062, 3.190565845255339],\n",
       "    [1.720645329120365e-06, 1.8618419173578264, 16.11731553791094],\n",
       "    [1.6125266666992013, 0.9309797713114704, 9.644053887616348],\n",
       "    [1.6125282795110936, 0.9311030112510961, 22.358497813508436],\n",
       "    [1.0839411358820857e-07, 1.8620086168441785, 11.365372952217298],\n",
       "    [1.72075776056115e-06, 1.8619286649350955, 7.922761002615763],\n",
       "    [1.7212190459660412e-06, 1.862139345903825, 23.921581375012806],\n",
       "    [1.6125266664825295, 0.9308822987062703, 1.6359747231198958],\n",
       "    [1.6125282790104898, 0.9308460900354278, 14.552676498651088],\n",
       "    [1.6125282790006994, 0.9308693780833789, 4.747167403641291],\n",
       "    [1.6125282790324404, 0.9308491592502112, 17.68147375687738],\n",
       "    [1.721047021509036e-06, 1.8620523641611562, 20.794221872213367]],\n",
       "   'elements': ['Mo', 'W', 'W', 'W', 'Se', 'Se', 'S', 'S', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [3.22505, 3.225043, 34.14068],\n",
       "   'angles': [90.0003, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -5.50471,\n",
       "  'epsx': 11.7026,\n",
       "  'epsy': 11.7027,\n",
       "  'epsz': 7.1954,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.08716,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 11.30212238,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 11.2164655,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 0.89634793,\n",
       "  'max_ir_mode': 0.04,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1568,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28634.xml target='_blank' >JVASP-28634</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '156',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.388,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-28634.zip,https://ndownloader.figshare.com/files/22950776',\n",
       "   'OPT-LOPTICS,JVASP-28634.zip,https://ndownloader.figshare.com/files/24276881',\n",
       "   'OPT-Bandst,JVASP-28634.zip,https://ndownloader.figshare.com/files/23871710',\n",
       "   'DFT-SCF,JVASP-28634.zip,https://ndownloader.figshare.com/files/23310200'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1027115',\n",
       "  'search': '-Mo-S-Se-W'},\n",
       " {'jid': 'JVASP-98550',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'Ba4CeMn3O12',\n",
       "  'formation_energy_peratom': -2.76746,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.517,\n",
       "  'atoms': {'lattice_mat': [[5.587070827330502,\n",
       "     -0.006443663978878,\n",
       "     8.473581541003853],\n",
       "    [2.5373192932596913, 4.977690990539769, 8.473581542763228],\n",
       "    [-0.0105307188315544, -0.0064436553469877, 10.149720526368277]],\n",
       "   'coords': [[2.293331224575608, 1.403272153708204, 7.658761796800382],\n",
       "    [1.0635718253359185, 0.6507916126411767, 3.5518825962614167],\n",
       "    [5.8205287754243935, 3.5615378462917975, 19.438118203199622],\n",
       "    [7.050288174664081, 4.314018387358823, 23.544997403738584],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [3.3595177182812725, 2.055663662293671, 11.219376285804735],\n",
       "    [4.754342281718726, 2.9091463377063302, 15.877503714195264],\n",
       "    [4.05693, 2.4824050000000004, 13.54844],\n",
       "    [5.121740633723343, 1.5392011874685831, 17.10446048385541],\n",
       "    [4.9201034996119075, 3.0105729540268578, 11.925186416761084],\n",
       "    [2.4436721756932043, 3.010572954029419, 12.66672664814497],\n",
       "    [3.1937565003880914, 1.9542370459731422, 15.17169358323892],\n",
       "    [5.670187824306795, 1.9542370459705813, 14.430153351855031],\n",
       "    [1.8058283565800572, 1.1049743128143998, 10.77283822720079],\n",
       "    [4.320949502500912, 4.15926342413289, 14.430153351850985],\n",
       "    [3.7017626103440384, 3.8598356871939594, 17.104460483853565],\n",
       "    [3.792910497499086, 0.8055465758671105, 12.66672664814901],\n",
       "    [6.308031643419941, 3.8598356871856008, 16.32404177279921],\n",
       "    [4.412097389655961, 1.1049743128060403, 9.992419516146436],\n",
       "    [2.9921193662766554, 3.425608812531415, 9.992419516144592]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ce',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [10.149727, 10.149727, 10.149728],\n",
       "   'angles': [33.4584, 33.4584, 33.4584],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.61828,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.8130000000000006,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '99661',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98550.xml target='_blank' >JVASP-98550</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 6.138,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-566188',\n",
       "  'search': '-Ba-Ce-Mn-O'},\n",
       " {'jid': 'JVASP-89265',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'Fe2SiO4',\n",
       "  'formation_energy_peratom': -1.78124,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.927781968323723, -0.0, 0.0],\n",
       "    [-0.0, 6.00787069204336, 0.0],\n",
       "    [0.0, 0.0, 10.300965906181538]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 3.003935, 0.0],\n",
       "    [2.46389, 3.003935, 5.150485],\n",
       "    [0.07785401451556691, 4.5059024999999995, 7.478463570711747],\n",
       "    [2.541744014515568, 1.5019675, 7.972991429288252],\n",
       "    [4.8499259854844325, 1.5019675, 2.822506429288248],\n",
       "    [2.386035985484434, 4.5059024999999995, 2.327978570711751],\n",
       "    [2.46389, 0.0, 5.150485],\n",
       "    [2.8066239453999344, 4.5059024999999995, 9.316236874507661],\n",
       "    [0.3427339453999353, 1.5019675, 6.135218125492339],\n",
       "    [2.121156054600065, 1.5019675, 0.9847331254923398],\n",
       "    [4.585046054600066, 4.5059024999999995, 4.165751874507661],\n",
       "    [1.2916630151497903, 4.5059024999999995, 4.18165001479992],\n",
       "    [3.7555530151497876, 1.5019675, 0.968834985200082],\n",
       "    [1.0629119321291705, 2.8050803324179596, 6.862554703099291],\n",
       "    [3.4651162478831297, 4.5059024999999995, 0.5468279283806323],\n",
       "    [1.00122624788313, 1.5019675, 4.6036570716193665],\n",
       "    [1.46266375211687, 1.5019675, 9.754142071619366],\n",
       "    [3.9265537521168707, 4.5059024999999995, 5.697312928380632],\n",
       "    [3.5268019321291693, 5.809015332417961, 8.588900296900707],\n",
       "    [1.0629119321291705, 0.19885466758203957, 6.862554703099291],\n",
       "    [1.4009780678708315, 2.8050803324179596, 1.712069703099289],\n",
       "    [3.864868067870831, 3.202789667582038, 3.4384152969007147],\n",
       "    [1.4009780678708315, 0.19885466758203957, 1.712069703099289],\n",
       "    [3.864868067870831, 5.809015332417961, 3.4384152969007147],\n",
       "    [3.5268019321291693, 3.202789667582038, 8.588900296900707],\n",
       "    [1.172226984850211, 4.5059024999999995, 9.332135014799915],\n",
       "    [3.636116984850213, 1.5019675, 6.119319985200083]],\n",
       "   'elements': ['Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.92778, 6.00787, 10.30097],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.51566,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 31.022,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '4353,10116,10117,10118,26375,15628,54029,54030,54031,54032,54033,54034,68761,68762,64901,10408,10409,10410,10411,10412,10413,10414,10415,34111,15830,64730,34817,158572',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1528,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89265.xml target='_blank' >JVASP-89265</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.438,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-510587',\n",
       "  'search': '-Fe-O-Si'},\n",
       " {'jid': 'JVASP-97915',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Ba14Na14LiN6',\n",
       "  'formation_energy_peratom': -0.34176,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[10.725911963093319,\n",
       "     1.15996857e-08,\n",
       "     6.192607624601491],\n",
       "    [3.5753036689213147, 10.112486758693379, 6.19260762460149],\n",
       "    [1.20088783e-08, 8.4915595e-09, 12.385216217541235]],\n",
       "   'coords': [[6.5828120004973405, 9.049173525484713, 18.577829999988325],\n",
       "    [3.5753010514999386, 6.9225405764871075, 6.1926100000116735],\n",
       "    [1.503755474512182, 1.0633164745083343, 9.780637257984603],\n",
       "    [7.71839799950266, 1.0633164745152865, 6.192610000011675],\n",
       "    [1.5037554744853214, 1.063316474489341, 2.604582741992223],\n",
       "    [8.629897883034918, 2.964208867833152, 9.823009531082981],\n",
       "    [12.797454525487817, 9.049173525491664, 14.989802742015394],\n",
       "    [8.629897883064116, 2.964208867853797, 14.947430468917023],\n",
       "    [10.725908948500061, 3.189949423512888, 18.57782999998832],\n",
       "    [4.192021302640285, 2.9642088678255933, 12.385219999974721],\n",
       "    [5.671312116935886, 7.148281132146202, 9.82300953108298],\n",
       "    [5.671312116965085, 7.14828113216685, 14.947430468917025],\n",
       "    [12.797454525514683, 9.049173525510657, 22.165857258007776],\n",
       "    [10.109188697359716, 7.148281132174405, 12.385220000025285],\n",
       "    [1.78765, 5.056245, 9.288915],\n",
       "    [0.0, 0.0, 6.19261],\n",
       "    [5.362955, 0.0, 3.096305],\n",
       "    [1.78765, 5.056245, 3.096305],\n",
       "    [7.1506050000000005, 5.056245, 6.19261],\n",
       "    [4.704392675570753, 3.326510406307029, 8.148252945496647],\n",
       "    [1.3171212520923818, 3.326510406307204, 6.192609938073975],\n",
       "    [3.5753032537538196, 0.13295867995369726, 6.192609938073975],\n",
       "    [12.984088747907615, 6.785979593692794, 18.57783006192603],\n",
       "    [9.59681732442925, 6.785979593692968, 16.622187054503353],\n",
       "    [5.362955, 0.0, 9.288915],\n",
       "    [4.704392675570936, 3.3265104063071598, 4.236966930650987],\n",
       "    [10.725906746246178, 9.979531320046297, 18.577830061926022],\n",
       "    [9.59681732442907, 6.785979593692841, 20.533473069349014],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.1415411146327124, 1.5142993569290604, 12.385219999998819],\n",
       "    [9.655138693955124, 1.5142993569294132, 8.047240331543476],\n",
       "    [12.159668885367287, 8.598190643070936, 12.38522000000118],\n",
       "    [9.65513869395649, 1.514299356930378, 16.723199668456523],\n",
       "    [4.646071306044872, 8.598190643070584, 16.723199668456523],\n",
       "    [4.64607130604351, 8.59819064306962, 8.047240331543476]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Li',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N'],\n",
       "   'abc': [12.385216, 12.385219, 12.38522],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.03824,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '418457',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97915.xml target='_blank' >JVASP-97915</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.887,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 35,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-645662',\n",
       "  'search': '-Ba-Li-N-Na'},\n",
       " {'jid': 'JVASP-90228',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'Ag2IO6',\n",
       "  'formation_energy_peratom': 0.01013,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.140164879556414,\n",
       "     0.3718366767311976,\n",
       "     2.6490934348058945],\n",
       "    [1.7744180851376485, 4.838490976920333, 2.6490933997374855],\n",
       "    [0.4934612210752001, 0.3718367213762913, 5.761552875939102]],\n",
       "   'coords': [[5.840330350089424, 4.400855944377956, 8.719239742666579],\n",
       "    [1.5677096499105765, 1.1813140556220447, 2.340490257333422],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [5.343840961552421, 1.5276723352889017, 6.683805549314905],\n",
       "    [5.061285257368676, 4.715653958735667, 5.2640024382665525],\n",
       "    [2.611684597580764, 3.5652129195578373, 7.4854581787647305],\n",
       "    [2.064199038447579, 4.054497664711098, 4.375924450685094],\n",
       "    [2.3467547426313233, 0.8665160412643337, 5.795727561733448],\n",
       "    [4.796355402419236, 2.0169570804421633, 3.57427182123527]],\n",
       "   'elements': ['Ag', 'Ag', 'I', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [5.794583, 5.794586, 5.794586],\n",
       "   'angles': [57.709, 57.709, 57.709],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.23,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -2.00088,\n",
       "  'epsx': 50.5182,\n",
       "  'epsy': 49.7161,\n",
       "  'epsz': 52.7987,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.207,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2661,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90228.xml target='_blank' >JVASP-90228</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.588,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079032',\n",
       "  'search': '-Ag-I-O'},\n",
       " {'jid': 'JVASP-42300',\n",
       "  'spg_number': '22',\n",
       "  'spg_symbol': 'F222',\n",
       "  'formula': 'Li4Mn3Cr3O12',\n",
       "  'formation_energy_peratom': -2.05294,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.194393535053021,\n",
       "     0.034577392554407,\n",
       "     -4.9523273114e-06],\n",
       "    [2.153028708704779, 4.72735668147013, -3.73465553323e-05],\n",
       "    [1.5206886157882826, -2.3464718870801353, 8.330436594087969]],\n",
       "   'coords': [[3.6732448988732833, 2.380530215504582, 5.502696701978383],\n",
       "    [5.193876311132487, 0.03429007131463216, 2.8277125714853355],\n",
       "    [6.271234242557119, 2.398459409613626, 6.996595587491081],\n",
       "    [6.271270104830859, 2.398432869531506, 1.3337774703605898],\n",
       "    [5.378151883903601e-07, 4.846880103678535e-06, -2.115291884346028e-06],\n",
       "    [3.673790567668163, 2.380980931723728, 2.7317770846794502],\n",
       "    [5.194452704066079, 0.034589247186752735, 5.598607228775306],\n",
       "    [2.597190874908288, 0.01717372911304514, 6.91969658579075],\n",
       "    [2.597153150870907, 0.017272669356119895, 1.4107403587577083],\n",
       "    [6.270904523304587, 2.3982087151147162, 4.165199861774409],\n",
       "    [6.177470505108368, -1.0899410105266008, 6.930104440241803],\n",
       "    [5.743059974786426, 3.722138250680813, -3.224388905821086e-05],\n",
       "    [5.322378901759863, 3.3876158353667525, 2.7174533721758465],\n",
       "    [4.622000516001338, 1.3295608386665565, 4.165186699317892],\n",
       "    [4.298524104763828, 1.0243493989639103, 1.4002514113893196],\n",
       "    [1.6043539434347287, 1.0397907151950012, -4.855893766486058e-06],\n",
       "    [3.6023233096085394, -1.0591004795298327, 5.612910135894753],\n",
       "    [3.0488247572303835, 3.7375577066082135, 1.400287603159241],\n",
       "    [2.0252442228007785, 1.3743427495308833, 2.717509905725492],\n",
       "    [6.786616427361317, 1.1282908100382625, 5.612943178487972],\n",
       "    [4.211296068525138, 1.1589074421240635, 6.930149791722771],\n",
       "    [7.9198239146424205, 3.4668979982931516, 4.165177556346575]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.194505, 5.194562, 8.787187],\n",
       "   'angles': [99.8631, 80.138, 65.1321],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -5.60926,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 12.447,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.094,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42300.xml target='_blank' >JVASP-42300</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '22',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.401,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-42300.zip,https://ndownloader.figshare.com/files/23375951'],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-780881',\n",
       "  'search': '-Cr-Li-Mn-O'},\n",
       " {'jid': 'JVASP-86968',\n",
       "  'spg_number': '162',\n",
       "  'spg_symbol': 'P-31m',\n",
       "  'formula': 'CdAs2O6',\n",
       "  'formation_energy_peratom': -1.32124,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.122,\n",
       "  'atoms': {'lattice_mat': [[4.927229198330356, -0.0, -0.0],\n",
       "    [-2.463614599165178, 4.267105721364658, -0.0],\n",
       "    [-0.0, 0.0, 4.907865140811081]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.463619130279976, 1.4223685776300137, 2.453935],\n",
       "    [8.697200235449998e-07, 2.844741422369986, 2.453935],\n",
       "    [1.5377693514912303, 2.6634915195695825, 3.4939970076764726],\n",
       "    [1.8516975389272166, 0.0, 3.4939970076764726],\n",
       "    [-0.9258468904184459, 1.6036184804304177, 3.4939970076764726],\n",
       "    [3.0755324610727843, 0.0, 1.4138729923235283],\n",
       "    [-1.5377631095815543, 2.6634915195695825, 1.4138729923235283],\n",
       "    [0.9258506485087703, 1.6036184804304177, 1.4138729923235283]],\n",
       "   'elements': ['Cd', 'As', 'As', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [4.92723, 4.927231, 4.90787],\n",
       "   'angles': [90.0, 90.0, 119.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.86453,\n",
       "  'epsx': 4.4559,\n",
       "  'epsy': 4.4559,\n",
       "  'epsz': 4.1607,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 103.683,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '280576',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Cd',\n",
       "    'a',\n",
       "    '16.942',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '16.942',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-33.884'],\n",
       "   ['As',\n",
       "    'd',\n",
       "    '-10.207',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-10.207',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '20.413'],\n",
       "   ['O',\n",
       "    'k',\n",
       "    '-75.148',\n",
       "    '0.0',\n",
       "    '74.86',\n",
       "    '0.0',\n",
       "    '103.683',\n",
       "    '-0.0',\n",
       "    '74.86',\n",
       "    '-0.0',\n",
       "    '-28.535']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86968.xml target='_blank' >JVASP-86968</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '162',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.765,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86968.zip,https://ndownloader.figshare.com/files/25257092',\n",
       "   'OPT-Bandst,JVASP-86968.zip,https://ndownloader.figshare.com/files/24011225',\n",
       "   'DFT-SCF,JVASP-86968.zip,https://ndownloader.figshare.com/files/23568728'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-7128',\n",
       "  'search': '-As-Cd-O'},\n",
       " {'jid': 'JVASP-90532',\n",
       "  'spg_number': '146',\n",
       "  'spg_symbol': 'R3',\n",
       "  'formula': 'FeOF',\n",
       "  'formation_energy_peratom': -1.66274,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.839493559425439,\n",
       "     9.711650542e-07,\n",
       "     -8.2659482e-09],\n",
       "    [-2.4197477394300204, 1.3970411289521494, 4.689348110583432],\n",
       "    [2.419747734687513, -4.1911243580215105, -4.1329757e-09]],\n",
       "   'coords': [[-1.4324738438342609e-06,\n",
       "     9.635214985706803e-15,\n",
       "     2.0149231408373645],\n",
       "    [2.4197489497299296, -1.397041397039986, 0.19261762517413927],\n",
       "    [4.8394980999474875, -2.794082794080012, 0.10256105513719573],\n",
       "    [0.820065459249423, -1.4590573053434988, 1.0476432082211025],\n",
       "    [3.2732963843432072, -2.7513949061928953, 1.0476432085960317],\n",
       "    [3.165875922602159, 0.019332211536363858, 1.047643208493562],\n",
       "    [1.7303197115187419, -2.843688295216548, 3.5694481310448922],\n",
       "    [1.5116210688316956, -0.07665548033371948, 3.5694481313471575],\n",
       "    [4.017291607491182, -1.270776224449703, 3.5694481311485746]],\n",
       "   'elements': ['Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'F', 'F', 'F'],\n",
       "   'abc': [4.83949, 5.458655, 4.839491],\n",
       "   'angles': [116.3138, 59.9999, 116.3138],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.997,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.18969,\n",
       "  'epsx': 75.5312,\n",
       "  'epsy': 75.5312,\n",
       "  'epsz': 39.8148,\n",
       "  'mepsx': 151.5199,\n",
       "  'mepsy': 150.9435,\n",
       "  'mepsz': 71.2467,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 6.789,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1782,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90532.xml target='_blank' >JVASP-90532</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '146',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.758,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-779233',\n",
       "  'search': '-F-Fe-O'},\n",
       " {'jid': 'JVASP-50332',\n",
       "  'spg_number': '71',\n",
       "  'spg_symbol': 'Immm',\n",
       "  'formula': 'Na2CuO2',\n",
       "  'formation_energy_peratom': -1.21362,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-2.2512310528422197,\n",
       "     1.4964955426496451,\n",
       "     4.920792210337369],\n",
       "    [2.2512310528422197, -1.4964955426496451, 4.920792210337369],\n",
       "    [2.2512310528422197, 1.4964955426496451, -4.920792210337369]],\n",
       "   'coords': [[-4.440892098500626e-16, 1.4965000000000002, 1.829505848654832],\n",
       "    [2.2512299999999996, 2.220446049250313e-16, 3.0912841513451674],\n",
       "    [2.25123, 0.0, 0.0],\n",
       "    [-2.995779554969662e-17, 4.5050477593819154e-17, 3.6119088481191337],\n",
       "    [-2.5280240817503404e-17, -4.427332147658153e-17, 6.229671151880869]],\n",
       "   'elements': ['Na', 'Na', 'Cu', 'O', 'O'],\n",
       "   'abc': [5.614421, 5.614421, 5.614421],\n",
       "   'angles': [132.722, 149.0824, 57.5646],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.801,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -2.00788,\n",
       "  'epsx': 3.5354,\n",
       "  'epsy': 5.4108,\n",
       "  'epsz': 4.9229,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.762,\n",
       "  'max_efg': 47.622,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -33.303333333333335,\n",
       "  'p-Seebeck': -36.169999999999995,\n",
       "  'n-powerfact': 1482.9866666666667,\n",
       "  'p-powerfact': 1695.6266666666668,\n",
       "  'ncond': 367206.9733333334,\n",
       "  'pcond': 368838.5,\n",
       "  'nkappa': 556113501000000.25,\n",
       "  'pkappa': 552257340666666.56,\n",
       "  'ehull': 0.0494,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Na',\n",
       "    'j',\n",
       "    '17.282',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-21.112',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '3.831'],\n",
       "   ['Cu',\n",
       "    'd',\n",
       "    '-10.721',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '23.915',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-13.194'],\n",
       "   ['O',\n",
       "    'i',\n",
       "    '43.722',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-47.622',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '3.9']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50332.xml target='_blank' >JVASP-50332</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '71',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.544,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-50332.zip,https://ndownloader.figshare.com/files/24828422',\n",
       "   'OPT-Bandst,JVASP-50332.zip,https://ndownloader.figshare.com/files/23944910',\n",
       "   'DFT-SCF,JVASP-50332.zip,https://ndownloader.figshare.com/files/23420855'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-755974',\n",
       "  'search': '-Cu-Na-O'},\n",
       " {'jid': 'JVASP-86205',\n",
       "  'spg_number': '204',\n",
       "  'spg_symbol': 'Im-3',\n",
       "  'formula': 'SmSb12Os4',\n",
       "  'formation_energy_peratom': -0.12737,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[7.709535704177289,\n",
       "     2.46207e-11,\n",
       "     -2.7257318539859394],\n",
       "    [-3.8547673520343277, 6.676653550671134, -2.7257318539859394],\n",
       "    [2.33229e-11, 4.03965e-11, 8.177196562089774]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [5.805486760789274, 1.2151626988120623, -0.03300084149112335],\n",
       "    [-1.950716760789273, 5.461487301187939, 2.758740841491122],\n",
       "    [4.556341443695525, 3.3787434264232967, 1.7335662281400663],\n",
       "    [4.502680201491125, 1.0413752757073091, 4.459289610667305],\n",
       "    [2.004381857763656, 1.0413752757073134, 2.6927334439660875],\n",
       "    [-0.7015714436955238, 3.297906573576702, 0.9921737718599344],\n",
       "    [1.3494816451866534, 4.420118702130613, 3.7179088323969203],\n",
       "    [2.505288354813346, 2.2565312978693877, -0.99216883239692],\n",
       "    [0.10034018286290075, 2.2565312978693934, 5.484467210039711],\n",
       "    [1.8503881422363442, 5.635274724292687, 0.03300655603391],\n",
       "    [-0.6479102014911259, 5.635274724292692, -1.733549610667306],\n",
       "    [3.7544298171371002, 4.420118702130606, -2.7587272100397127],\n",
       "    [-1.927385, 3.338325, -1.362865],\n",
       "    [1.927385, 3.338325, 1.3628699999999996],\n",
       "    [0.0, 0.0, 4.0886],\n",
       "    [3.85477, 0.0, -1.362865]],\n",
       "   'elements': ['Sm',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Os',\n",
       "    'Os',\n",
       "    'Os',\n",
       "    'Os'],\n",
       "   'abc': [8.177201, 8.177195, 8.1772],\n",
       "   'angles': [109.4712, 109.4712, 109.4713],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -3.63017,\n",
       "  'epsx': 62.026,\n",
       "  'epsy': 62.026,\n",
       "  'epsz': 62.026,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '156468',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0176,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86205.xml target='_blank' >JVASP-86205</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '204',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.359,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86205.zip,https://ndownloader.figshare.com/files/25258820',\n",
       "   'OPT-Bandst,JVASP-86205.zip,https://ndownloader.figshare.com/files/24011504',\n",
       "   'DFT-SCF,JVASP-86205.zip,https://ndownloader.figshare.com/files/23566922'],\n",
       "  'nat': 17,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-569082',\n",
       "  'search': '-Os-Sb-Sm'},\n",
       " {'jid': 'JVASP-28704',\n",
       "  'spg_number': '156',\n",
       "  'spg_symbol': 'P3m1',\n",
       "  'formula': 'Mo3WSe6S2',\n",
       "  'formation_energy_peratom': -0.68238,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.502,\n",
       "  'atoms': {'lattice_mat': [[3.292134155794691, 0.0, 0.0],\n",
       "    [-1.6460670778973454, 2.8510786681143565, -3.615752048e-06],\n",
       "    [0.0, -0.0001768206441563, 34.978246270650075]],\n",
       "   'coords': [[-3.333192249432817e-06, 1.9006221514442776, 3.3812604639174624],\n",
       "    [1.6460616873716134, 0.9502508715042252, 9.762749001971004],\n",
       "    [1.6460633330735468, 0.9503896240230546, 23.030612603838875],\n",
       "    [-3.333321569428474e-06, 1.9006289304480894, 16.39474726076091],\n",
       "    [-4.979300344525569e-06, 1.9006052133503093, 11.448427700171008],\n",
       "    [-6.625730845482838e-06, 1.9007453621128296, 24.71453541152219],\n",
       "    [1.6460633334415635, 0.950222651396645, 14.699031748668927],\n",
       "    [1.6460649793044768, 0.9503204218772213, 18.09042459126296],\n",
       "    [-3.3332109042183654e-06, 1.9006086294403686, 8.077293623434242],\n",
       "    [-4.979630788911842e-06, 1.9007427054349981, 21.344539347786927],\n",
       "    [1.646063333573074, 0.9502137975630822, 1.8472195202636479],\n",
       "    [1.6460649794224915, 0.9503209178448528, 4.917273457402284]],\n",
       "   'elements': ['Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'W',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [3.29213, 3.292143, 34.97825],\n",
       "   'angles': [90.0003, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -4.84668,\n",
       "  'epsx': 12.7731,\n",
       "  'epsy': 12.7731,\n",
       "  'epsz': 7.8601,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.01533,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 12.59179634,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 12.33470203,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 0.25709431,\n",
       "  'max_ir_mode': 0.05,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0824,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28704.xml target='_blank' >JVASP-28704</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '156',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.106,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-28704.zip,https://ndownloader.figshare.com/files/22950854',\n",
       "   'OPT-LOPTICS,JVASP-28704.zip,https://ndownloader.figshare.com/files/24277469',\n",
       "   'OPT-Bandst,JVASP-28704.zip,https://ndownloader.figshare.com/files/23872085',\n",
       "   'DFT-SCF,JVASP-28704.zip,https://ndownloader.figshare.com/files/23310917'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1027404',\n",
       "  'search': '-Mo-S-Se-W'},\n",
       " {'jid': 'JVASP-60702',\n",
       "  'spg_number': '61',\n",
       "  'spg_symbol': 'Pbca',\n",
       "  'formula': 'PdSe8Cl2',\n",
       "  'formation_energy_peratom': -0.15071,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.197,\n",
       "  'atoms': {'lattice_mat': [[9.067075684180468, -0.0, 0.0],\n",
       "    [-0.0, 9.601395097069043, 0.0],\n",
       "    [0.0, 0.0, 13.805400088543228]],\n",
       "   'coords': [[4.53354, 0.0, 0.0],\n",
       "    [4.53354, 4.8007, 6.9027],\n",
       "    [0.0, 4.8007, 0.0],\n",
       "    [0.0, 0.0, 6.9027],\n",
       "    [0.8072390882313155, 3.6828209599683888, 5.156793763400852],\n",
       "    [3.7263009117686874, 8.48352095996839, 8.648606236599145],\n",
       "    [5.340779088231318, 5.91857904003161, 1.7459062365991496],\n",
       "    [6.38292565601711, 4.638328320777872, 5.292473473909358],\n",
       "    [5.331598865774766, 2.9923575120162003, 3.7493647009351645],\n",
       "    [3.7263009117686874, 3.6828209599683888, 12.059493763400857],\n",
       "    [0.8072390882313155, 8.48352095996839, 1.7459062365991496],\n",
       "    [8.269021134225236, 2.9923575120162003, 10.652064700935167],\n",
       "    [3.419101670035877, 1.5014776242586607, 6.5226450460131336],\n",
       "    [1.1144383299641225, 6.302177624258659, 7.282754953986862],\n",
       "    [7.217694343982891, 4.638328320777872, 12.195173473909362],\n",
       "    [5.64797832996412, 8.099922375741341, 7.282754953986862],\n",
       "    [5.331598865774766, 7.793057512016194, 3.1533352990648353],\n",
       "    [0.7980588657747695, 6.609042487983806, 3.1533352990648353],\n",
       "    [7.217694343982891, 9.439028320777865, 8.512926526090638],\n",
       "    [3.7354811342252314, 6.609042487983806, 10.056035299064833],\n",
       "    [3.7354811342252314, 1.8083424879838006, 10.652064700935167],\n",
       "    [2.6841543439828897, 0.1623716792221303, 12.195173473909362],\n",
       "    [1.1144383299641225, 1.5014776242586607, 13.42534504601314],\n",
       "    [8.259840911768684, 5.91857904003161, 8.648606236599145],\n",
       "    [1.8493856560171087, 4.963071679222134, 1.61022652609064],\n",
       "    [7.952641670035881, 3.299222375741338, 6.5226450460131336],\n",
       "    [7.952641670035881, 8.099922375741341, 0.38005495398686695],\n",
       "    [3.419101670035877, 6.302177624258659, 0.38005495398686695],\n",
       "    [5.340779088231318, 1.117879040031615, 5.156793763400852],\n",
       "    [0.7980588657747695, 1.8083424879838006, 3.7493647009351645],\n",
       "    [1.8493856560171087, 0.1623716792221303, 5.292473473909358],\n",
       "    [8.259840911768684, 1.117879040031615, 12.059493763400857],\n",
       "    [2.6841543439828897, 4.963071679222134, 8.512926526090638],\n",
       "    [8.269021134225236, 7.793057512016194, 10.056035299064833],\n",
       "    [5.64797832996412, 3.299222375741338, 13.42534504601314],\n",
       "    [6.38292565601711, 9.439028320777865, 1.61022652609064],\n",
       "    [3.5999350992576913, 6.326465855065342, 5.39956907265683],\n",
       "    [8.133475099257693, 3.2749341449346603, 1.503130927343168],\n",
       "    [8.133475099257693, 8.075634144934659, 5.39956907265683],\n",
       "    [0.9336049007423064, 1.525765855065341, 8.405830927343157],\n",
       "    [3.5999350992576913, 1.525765855065341, 1.503130927343168],\n",
       "    [5.4671449007423085, 3.2749341449346603, 8.405830927343157],\n",
       "    [0.9336049007423064, 6.326465855065342, 12.302269072656845],\n",
       "    [5.4671449007423085, 8.075634144934659, 12.302269072656845]],\n",
       "   'elements': ['Pd',\n",
       "    'Pd',\n",
       "    'Pd',\n",
       "    'Pd',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl'],\n",
       "   'abc': [9.06708, 9.6014, 13.8054],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 32.6,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [2.47, 2.11, 2.75], 'n': [1.96, 2.94, 0.6]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -1.72261,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 1.8333333333333333,\n",
       "  'avg_hole_mass': 2.4433333333333334,\n",
       "  'icsd': '418159',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 11.096555089999999,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 8.71523133,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 2.9076703,\n",
       "  'max_ir_mode': 0.22,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -226.62333333333333,\n",
       "  'p-Seebeck': 307.1933333333333,\n",
       "  'n-powerfact': 624.7066666666667,\n",
       "  'p-powerfact': 512.62,\n",
       "  'ncond': 12529.073333333334,\n",
       "  'pcond': 5415.06,\n",
       "  'nkappa': 43980392333333.336,\n",
       "  'pkappa': 33551649333333.332,\n",
       "  'ehull': 0.0016,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-60702.xml target='_blank' >JVASP-60702</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 88.81,\n",
       "  'spg': '61',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.471,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-60702.zip,https://ndownloader.figshare.com/files/22957850',\n",
       "   'TBMBJ,JVASP-60702.zip,https://ndownloader.figshare.com/files/23690639',\n",
       "   'DFT-SCF,JVASP-60702.zip,https://ndownloader.figshare.com/files/23470760'],\n",
       "  'nat': 44,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-567437',\n",
       "  'search': '-Cl-Pd-Se'},\n",
       " {'jid': 'JVASP-97799',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'BaGe2',\n",
       "  'formation_energy_peratom': -0.62743,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.56,\n",
       "  'atoms': {'lattice_mat': [[6.850665464204784, -0.0, 0.0],\n",
       "    [0.0, 9.151330054099736, 0.0],\n",
       "    [0.0, 0.0, 11.686961966899378]],\n",
       "   'coords': [[5.1380025, 9.015571681998049, 3.6048867284490216],\n",
       "    [5.1380025, 4.439906681998048, 2.2385932715509775],\n",
       "    [1.7126675, 4.711423318001952, 9.448366728449017],\n",
       "    [5.1380025, 1.4264111647486621, 10.599913491143838],\n",
       "    [1.7126675, 7.724918835251334, 1.0870465088561636],\n",
       "    [5.1380025, 6.002076164748666, 6.93052650885616],\n",
       "    [1.7126675, 3.149253835251337, 4.756433491143835],\n",
       "    [1.7126675, 0.13575831800195226, 8.082073271550982],\n",
       "    [1.7126675, 6.3566261378659155, 6.326499078469041],\n",
       "    [5.1380025, 2.7947038621340834, 5.360460921530961],\n",
       "    [1.7126675, 1.7809611378659171, 11.203940921530958],\n",
       "    [5.1380025, 7.370368862134084, 0.4830190784690388],\n",
       "    [6.426198775164288, 2.8170034387531317, 7.5908085806560655],\n",
       "    [1.7126675, 3.901389779469941, 1.0827016639418825],\n",
       "    [5.1380025, 5.249940220530058, 10.604258336058116],\n",
       "    [6.426198775164288, 7.392668438753133, 9.939631419343934],\n",
       "    [3.0008637751642877, 1.7586615612468675, 1.7473285806560686],\n",
       "    [3.8498062248357123, 2.8170034387531317, 7.5908085806560655],\n",
       "    [0.4244712248357132, 6.334326561246867, 4.096151419343931],\n",
       "    [0.4244712248357132, 1.7586615612468675, 1.7473285806560686],\n",
       "    [3.8498062248357123, 7.392668438753133, 9.939631419343934],\n",
       "    [3.0008637751642877, 6.334326561246867, 4.096151419343931],\n",
       "    [5.1380025, 0.6742752205300588, 6.926181663941883],\n",
       "    [1.7126675, 8.477054779469942, 4.760778336058116]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge'],\n",
       "   'abc': [6.85067, 9.15133, 11.68696],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.23022,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '157612,409260,84950',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97799.xml target='_blank' >JVASP-97799</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.124,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-2139',\n",
       "  'search': '-Ba-Ge'},\n",
       " {'jid': 'JVASP-28565',\n",
       "  'spg_number': '156',\n",
       "  'spg_symbol': 'P3m1',\n",
       "  'formula': 'Te2Mo2WSe2S2',\n",
       "  'formation_energy_peratom': -0.49933,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.051,\n",
       "  'atoms': {'lattice_mat': [[3.3542337275744103, 0.0, 0.0],\n",
       "    [-1.6771168637872051, 2.904850045503021, 0.0002624763854255],\n",
       "    [0.0, 0.0027191662067697, 29.227006366170723]],\n",
       "   'coords': [[-5.0099893711045645e-06, 1.9374119746394467, 11.94831264507309],\n",
       "    [-6.688290603288741e-06, 1.9377476972954468, 8.150615098141408],\n",
       "    [-1.6580662405689999e-06, 1.9379519097033724, 3.3490300691464197],\n",
       "    [1.6771150103183343, 0.9692941954341558, 10.050500960726987],\n",
       "    [-5.008258280331031e-06, 1.936878785405111, 17.025671765280375],\n",
       "    [1.6771133350408514, 0.9687200226452535, 15.351938290817891],\n",
       "    [1.6771150131173644, 0.9684726782402225, 18.696486851895656],\n",
       "    [1.6771150080851511, 0.9698269856828587, 1.8344011879564817],\n",
       "    [1.6771133320427993, 0.9694858957541488, 4.865445671361601]],\n",
       "   'elements': ['Te', 'Te', 'Mo', 'Mo', 'W', 'Se', 'Se', 'S', 'S'],\n",
       "   'abc': [3.35423, 3.354234, 29.22701],\n",
       "   'angles': [89.9909, 90.0, 120.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -4.61299,\n",
       "  'epsx': 13.2233,\n",
       "  'epsy': 13.2234,\n",
       "  'epsz': 7.7759,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 170.883,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.10301,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 13.51304039,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 12.87353416,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 0.64241578,\n",
       "  'max_ir_mode': 0.34,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1529,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Te',\n",
       "    'a',\n",
       "    '85.438',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '85.445',\n",
       "    '0.027',\n",
       "    '-0.0',\n",
       "    '0.027',\n",
       "    '-170.883'],\n",
       "   ['Mo',\n",
       "    'a',\n",
       "    '44.618',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '44.611',\n",
       "    '-0.004',\n",
       "    '-0.0',\n",
       "    '-0.004',\n",
       "    '-89.228'],\n",
       "   ['Mo',\n",
       "    'b',\n",
       "    '16.667',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '16.668',\n",
       "    '0.006',\n",
       "    '-0.0',\n",
       "    '0.006',\n",
       "    '-33.336'],\n",
       "   ['W',\n",
       "    'a',\n",
       "    '81.742',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '81.742',\n",
       "    '0.049',\n",
       "    '0.0',\n",
       "    '0.049',\n",
       "    '-163.484'],\n",
       "   ['Se',\n",
       "    'b',\n",
       "    '37.303',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '37.295',\n",
       "    '0.018',\n",
       "    '0.0',\n",
       "    '0.018',\n",
       "    '-74.598'],\n",
       "   ['S',\n",
       "    'b',\n",
       "    '32.006',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '32.009',\n",
       "    '0.007',\n",
       "    '-0.0',\n",
       "    '0.007',\n",
       "    '-64.015']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28565.xml target='_blank' >JVASP-28565</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '156',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.974,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-28565.zip,https://ndownloader.figshare.com/files/22950683',\n",
       "   'OPT-LOPTICS,JVASP-28565.zip,https://ndownloader.figshare.com/files/24276290',\n",
       "   'OPT-Bandst,JVASP-28565.zip,https://ndownloader.figshare.com/files/23871320',\n",
       "   'DFT-SCF,JVASP-28565.zip,https://ndownloader.figshare.com/files/23309768'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1026016',\n",
       "  'search': '-Mo-S-Se-Te-W'},\n",
       " {'jid': 'JVASP-86436',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'LiSbF6',\n",
       "  'formation_energy_peratom': -2.61531,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.907,\n",
       "  'atoms': {'lattice_mat': [[4.509029640475962,\n",
       "     0.0564034813585673,\n",
       "     3.028820493652016],\n",
       "    [1.643488701783796, 4.1992227516668, 3.0288204823793996],\n",
       "    [0.0815446486036011, 0.0564034838441564, 5.431247419233112]],\n",
       "   'coords': [[3.11703, 2.15601, 5.744445000000001],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.294920302236071, 3.791552809147488, 5.907123563408113],\n",
       "    [4.4690292369473985, 1.1058737960846043, 6.820642504861426],\n",
       "    [4.041325502758083, 1.6308476346442486, 4.024335548618531],\n",
       "    [2.1927344972419185, 2.6811723653557515, 7.464554451381473],\n",
       "    [1.7650307630526032, 3.206146203915397, 4.668247495138576],\n",
       "    [1.9391396977639295, 0.5204671908525121, 5.581766436591886]],\n",
       "   'elements': ['Li', 'Sb', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [5.432153, 5.43215, 5.432155],\n",
       "   'angles': [55.2465, 55.2465, 55.2464],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 21.81,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -2.85086,\n",
       "  'epsx': 2.2913,\n",
       "  'epsy': 2.2912,\n",
       "  'epsz': 2.2918,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '61272,23924',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86436.xml target='_blank' >JVASP-86436</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.997,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86436.zip,https://ndownloader.figshare.com/files/25253960',\n",
       "   'OPT-Bandst,JVASP-86436.zip,https://ndownloader.figshare.com/files/24008465',\n",
       "   'TBMBJ,JVASP-86436.zip,https://ndownloader.figshare.com/files/23704613',\n",
       "   'DFT-SCF,JVASP-86436.zip,https://ndownloader.figshare.com/files/23567468'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-3980',\n",
       "  'search': '-F-Li-Sb'},\n",
       " {'jid': 'JVASP-1372',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'AlAs',\n",
       "  'formation_energy_peratom': -0.57639,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.681,\n",
       "  'atoms': {'lattice_mat': [[3.5058938597621094,\n",
       "     -3.081249e-10,\n",
       "     2.0241289627124215],\n",
       "    [1.1686312862968669, 3.3053879820023613, 2.0241289627124215],\n",
       "    [-8.715088e-10, -6.162497e-10, 4.048256928443838]],\n",
       "   'coords': [[0.0, 0.0, 0.0], [1.16863, 0.8263475, 2.02413]],\n",
       "   'elements': ['Al', 'As'],\n",
       "   'abc': [4.048255, 4.048259, 4.04826],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 17.06,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[105.4, 50.6, 50.6, 0.0, 0.0, 0.0],\n",
       "   [50.6, 105.4, 50.6, 0.0, 0.0, 0.0],\n",
       "   [50.6, 50.6, 105.4, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 52.7, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 52.7, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 52.7]],\n",
       "  'effective_masses_300K': {'p': [0.78, 0.78, 0.78], 'n': [0.29, 0.29, 0.29]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.24325,\n",
       "  'epsx': 9.8497,\n",
       "  'epsy': 9.8497,\n",
       "  'epsz': 9.8497,\n",
       "  'mepsx': 7.9639,\n",
       "  'mepsy': 7.9639,\n",
       "  'mepsz': 7.9639,\n",
       "  'modes': [-0.04, 347.82],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.0,\n",
       "  'avg_elec_mass': 0.29,\n",
       "  'avg_hole_mass': 0.7799999999999999,\n",
       "  'icsd': '606011,659140,67784,606008,606009,606010,656315',\n",
       "  'dfpt_piezo_max_eij': 0.66009,\n",
       "  'dfpt_piezo_max_dij': 12.525426944971535,\n",
       "  'dfpt_piezo_max_dielectric': 11.70625857,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 9.66514467,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 2.0411139,\n",
       "  'max_ir_mode': 0.94,\n",
       "  'min_ir_mode': 0.94,\n",
       "  'n-Seebeck': -153.82,\n",
       "  'p-Seebeck': 293.38,\n",
       "  'n-powerfact': 1971.5433333333333,\n",
       "  'p-powerfact': 3680.34,\n",
       "  'ncond': 83330.55,\n",
       "  'pcond': 42758.579999999994,\n",
       "  'nkappa': 220289410000000.0,\n",
       "  'pkappa': 275384906666666.66,\n",
       "  'ehull': 0.0071,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Al',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['As',\n",
       "    'c',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1372.xml target='_blank' >JVASP-1372</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.607,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': ['FD-ELAST,JVASP-1372.zip,https://ndownloader.figshare.com/files/22975865',\n",
       "   'DFPT,JVASP-1372.zip,https://ndownloader.figshare.com/files/22942091',\n",
       "   'OPT-LOPTICS,JVASP-1372.zip,https://ndownloader.figshare.com/files/24036866',\n",
       "   'OPT-Bandst,JVASP-1372.zip,https://ndownloader.figshare.com/files/23714018',\n",
       "   'TBMBJ,JVASP-1372.zip,https://ndownloader.figshare.com/files/23572697',\n",
       "   'DFT-SCF,JVASP-1372.zip,https://ndownloader.figshare.com/files/23127752'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 68.87,\n",
       "  'shear_modulus_gv': 42.58,\n",
       "  'mbj_bandgap': 2.276,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-2172',\n",
       "  'search': '-Al-As'},\n",
       " {'jid': 'JVASP-14873',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'SrB6',\n",
       "  'formation_energy_peratom': -0.49796,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.016,\n",
       "  'atoms': {'lattice_mat': [[4.191262576674699, 0.0, -0.0],\n",
       "    [-0.0, 4.191262576674699, 0.0],\n",
       "    [-0.0, 0.0, 4.191262576674699]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.8501776788897463, 2.09563, 2.09563],\n",
       "    [2.09563, 2.09563, 3.3410823211102536],\n",
       "    [2.09563, 2.09563, 0.8501776788897463],\n",
       "    [2.09563, 0.8501776788897463, 2.09563],\n",
       "    [2.09563, 3.3410823211102536, 2.09563],\n",
       "    [3.3410823211102536, 2.09563, 2.09563]],\n",
       "   'elements': ['Sr', 'B', 'B', 'B', 'B', 'B', 'B'],\n",
       "   'abc': [4.19126, 4.19126, 4.19126],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '']},\n",
       "  'slme': 6.11,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[416.8, 17.5, 17.5, -0.0, 0.0, -0.0],\n",
       "   [17.5, 416.8, 17.5, 0.0, 0.0, 0.0],\n",
       "   [17.5, 17.5, 416.8, 0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 76.4, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 76.4, -0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, -0.0, 76.4]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -5.4987,\n",
       "  'epsx': 8.7742,\n",
       "  'epsy': 8.7742,\n",
       "  'epsz': 8.7742,\n",
       "  'mepsx': 8.4281,\n",
       "  'mepsy': 8.4281,\n",
       "  'mepsz': 8.4281,\n",
       "  'modes': [-0.07,\n",
       "   -0.07,\n",
       "   -0.07,\n",
       "   169.54,\n",
       "   449.97,\n",
       "   615.33,\n",
       "   758.98,\n",
       "   854.55,\n",
       "   1078.99,\n",
       "   1185.89],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 14.972,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '615489,615491,615493,50313,659503,615487',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -69.48,\n",
       "  'p-Seebeck': 83.94,\n",
       "  'n-powerfact': 665.45,\n",
       "  'p-powerfact': 936.98,\n",
       "  'ncond': 137865.81,\n",
       "  'pcond': 132985.06,\n",
       "  'nkappa': 421419570000000.0,\n",
       "  'pkappa': 480677490000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 0.004504122233221911,\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Sr',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['B',\n",
       "    'f',\n",
       "    '-14.972',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '7.486',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '7.486']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14873.xml target='_blank' >JVASP-14873</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.439,\n",
       "  'poisson': 0.2,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14873.zip,https://ndownloader.figshare.com/files/22991030',\n",
       "   'OPT-LOPTICS,JVASP-14873.zip,https://ndownloader.figshare.com/files/24249638',\n",
       "   'OPT-Bandst,JVASP-14873.zip,https://ndownloader.figshare.com/files/23787254',\n",
       "   'TBMBJ,JVASP-14873.zip,https://ndownloader.figshare.com/files/23610695'],\n",
       "  'nat': 7,\n",
       "  'bulk_modulus_kv': 150.6,\n",
       "  'shear_modulus_gv': 125.7,\n",
       "  'mbj_bandgap': 0.256,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-242',\n",
       "  'search': '-B-Sr'},\n",
       " {'jid': 'JVASP-28397',\n",
       "  'spg_number': '53',\n",
       "  'spg_symbol': 'Pmna',\n",
       "  'formula': 'SiS',\n",
       "  'formation_energy_peratom': -0.38924,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.658,\n",
       "  'atoms': {'lattice_mat': [[0.0, -3.9587610833154616, 0.0],\n",
       "    [-6.655928089533787, 0.0, 0.0],\n",
       "    [0.0, 0.0, -23.94045079597872]],\n",
       "   'coords': [[0.0, 0.0, -12.490363951945186],\n",
       "    [-3.327965, 0.0, -12.490363951945186],\n",
       "    [0.0, -1.97938, -11.160662614350217],\n",
       "    [-3.327965, -1.97938, -11.160662614350217],\n",
       "    [-4.9919475, -0.20779553031285308, -13.868108070060247],\n",
       "    [-1.6639825, -3.7509644696871454, -13.868108070060247],\n",
       "    [-4.9919475, -1.7714928045497709, -9.782885282644148],\n",
       "    [-1.6639825, -2.18726719545023, -9.782885282644148]],\n",
       "   'elements': ['Si', 'Si', 'Si', 'Si', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [3.95876, 6.65593, 23.94045],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 31.59,\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[24.2, -3.5, -0.0, 0.0, 0.0, 0.2],\n",
       "   [-3.5, 42.5, 0.0, 0.0, 0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, -0.0, 0.1],\n",
       "   [0.0, 0.0, 0.0, 3.8, 0.1, -0.0],\n",
       "   [0.0, -0.0, -0.0, 0.1, 0.0, 0.0],\n",
       "   [0.2, 0.0, 0.1, -0.0, 0.0, 0.0]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -3.72529,\n",
       "  'epsx': 2.847,\n",
       "  'epsy': 3.5946,\n",
       "  'epsz': 2.4949,\n",
       "  'mepsx': 2.5881,\n",
       "  'mepsy': 2.5785,\n",
       "  'mepsz': 2.2881,\n",
       "  'modes': [-0.06,\n",
       "   -0.04,\n",
       "   0.05,\n",
       "   38.2,\n",
       "   65.69,\n",
       "   81.43,\n",
       "   100.14,\n",
       "   108.24,\n",
       "   138.63,\n",
       "   158.87,\n",
       "   171.12,\n",
       "   235.51,\n",
       "   265.54,\n",
       "   300.43,\n",
       "   431.41,\n",
       "   438.46,\n",
       "   444.87,\n",
       "   483.38,\n",
       "   496.27,\n",
       "   511.82,\n",
       "   513.85,\n",
       "   524.41,\n",
       "   541.25,\n",
       "   573.77],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 150.247,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 4.5437845900000005,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.50296564,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 1.04081895,\n",
       "  'max_ir_mode': 1.58,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1222,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Si',\n",
       "    'g',\n",
       "    '29.838',\n",
       "    '-1.561',\n",
       "    '0.0',\n",
       "    '-1.561',\n",
       "    '-28.103',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-1.734'],\n",
       "   ['S',\n",
       "    'h',\n",
       "    '111.13',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-150.247',\n",
       "    '23.749',\n",
       "    '-0.0',\n",
       "    '23.749',\n",
       "    '39.117']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28397.xml target='_blank' >JVASP-28397</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 0.03,\n",
       "  'spg': '53',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 0.633,\n",
       "  'poisson': 0.39,\n",
       "  'raw_files': ['FD-ELAST,JVASP-28397.zip,https://ndownloader.figshare.com/files/23049224',\n",
       "   'DFPT,JVASP-28397.zip,https://ndownloader.figshare.com/files/22949675',\n",
       "   'OPT-LOPTICS,JVASP-28397.zip,https://ndownloader.figshare.com/files/24274661',\n",
       "   'OPT-Bandst,JVASP-28397.zip,https://ndownloader.figshare.com/files/23870354',\n",
       "   'TBMBJ,JVASP-28397.zip,https://ndownloader.figshare.com/files/23625275',\n",
       "   'DFT-SCF,JVASP-28397.zip,https://ndownloader.figshare.com/files/23308514'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 6.63,\n",
       "  'shear_modulus_gv': 5.44,\n",
       "  'mbj_bandgap': 0.959,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1023900',\n",
       "  'search': '-S-Si'},\n",
       " {'jid': 'JVASP-98284',\n",
       "  'spg_number': '71',\n",
       "  'spg_symbol': 'Immm',\n",
       "  'formula': 'Ce2Al16Pt9',\n",
       "  'formation_energy_peratom': -1.02389,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.084155317570781,\n",
       "     -1.0668253e-09,\n",
       "     0.7814969701143276],\n",
       "    [1.220610491725006, 10.078960482406687, 4.68379165911536],\n",
       "    [-0.0225986115420174, -0.0217823440827324, 11.18088794197207]],\n",
       "   'coords': [[3.4289343551774305, 2.283222372570464, 4.205745566401989],\n",
       "    [1.8532356448225695, 7.773957627429536, 12.44043443359801],\n",
       "    [1.791058062868188, 0.8747198883243223, 1.7026045680973463],\n",
       "    [3.1032059978089053, 5.122728772531547, 5.908018080551145],\n",
       "    [1.2347621874348609, 7.557428760436872, 4.609832551582583],\n",
       "    [4.864717354854606, 9.140166926549625, 7.765032202214901],\n",
       "    [2.178964002191094, 4.934451227468452, 10.738161919448856],\n",
       "    [0.7375390735098121, 6.1541413208929905, 7.208351511337734],\n",
       "    [0.46047092649018745, 3.903038679107006, 8.656328488662261],\n",
       "    [0.9489371659500868, 1.040765248734198, 6.103578187859487],\n",
       "    [4.333232834049912, 9.016414751265803, 10.54260181214051],\n",
       "    [2.4725998009012966, 7.320161491617395, 9.203601267733381],\n",
       "    [3.4911119371318104, 9.182460111675676, 14.943575431902653],\n",
       "    [4.0474078125651385, 2.4997512395631256, 12.036347448417416],\n",
       "    [3.85630065409825, 5.141471702780916, 13.035081816606224],\n",
       "    [0.41745264514539404, 0.9170130734503777, 8.881147797785097],\n",
       "    [2.8095701990987036, 2.737018508382606, 7.442578732266619],\n",
       "    [1.4258693459017497, 4.915708297219082, 3.6110981833937785],\n",
       "    [3.4956435129178445, 6.599908907953628, 3.8571148978440526],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.964484712774145, 3.7550265131064844, 6.02232274722747],\n",
       "    [2.9420587331526162, 7.473918967197899, 6.750180803964707],\n",
       "    [4.317685287225855, 6.302153486893518, 10.623857252772531],\n",
       "    [2.7119408241271103, 0.23253968090321672, 7.952798442323563],\n",
       "    [1.7865264870821558, 3.457271092046376, 12.78906510215595],\n",
       "    [2.340111266847383, 2.583261032802098, 9.895999196035293],\n",
       "    [2.5702291758728895, 9.824640319096783, 8.693381557676437]],\n",
       "   'elements': ['Ce',\n",
       "    'Ce',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt'],\n",
       "   'abc': [4.158257, 11.180931, 11.180934],\n",
       "   'angles': [65.3591, 79.2833, 79.2833],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.258,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.73545,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.2050000000000003,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '163921',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98284.xml target='_blank' >JVASP-98284</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '71',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 8.892,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 27,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570981',\n",
       "  'search': '-Al-Ce-Pt'},\n",
       " {'jid': 'JVASP-89025',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'Na2Si2Se5',\n",
       "  'formation_energy_peratom': -0.73062,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.472,\n",
       "  'atoms': {'lattice_mat': [[9.407270982425844, 0.0171637632074009, -0.0],\n",
       "    [-0.1420147938114395, 9.406214283443367, -0.0],\n",
       "    [-0.0, -0.0, 10.910854580737215]],\n",
       "   'coords': [[0.6303694433302586, 3.929590788457772, 8.1831375],\n",
       "    [8.634890556669742, 5.49377921154223, 2.7277125],\n",
       "    [3.9183642115408457, 0.6967661903227463, 8.1831375],\n",
       "    [5.346895788459154, 8.726603809677254, 2.7277125],\n",
       "    [1.2809764762271096, 8.007100205899645, 5.455425],\n",
       "    [7.984283523772893, 1.416269794100356, 0.0],\n",
       "    [7.984283523772893, 1.416269794100356, 5.455425],\n",
       "    [1.2809764762271096, 8.007100205899645, 0.0],\n",
       "    [2.356099453308983, 2.3963058678758373, 0.8796126143821613],\n",
       "    [6.909160546691016, 7.027064132124162, 6.335037614382162],\n",
       "    [2.356099453308983, 2.3963058678758373, 4.575812385617836],\n",
       "    [6.909160546691016, 7.027064132124162, 10.031237385617837],\n",
       "    [3.763475105201044, 6.428452212745583, 8.1831375],\n",
       "    [2.901402078190967, 5.551668064153259, 2.7277125],\n",
       "    [6.36385792180903, 3.871701935846742, 8.1831375],\n",
       "    [5.501784894798962, 2.9949177872544177, 2.7277125],\n",
       "    [1.8917736139662982, 4.674966581214354, 0.8221779565805745],\n",
       "    [4.642291105395304, 1.9706007805796313, 0.8221779565805745],\n",
       "    [4.6229688946046945, 7.4527692194203015, 6.277602956580578],\n",
       "    [1.8917736139662982, 4.674966581214354, 4.633247043419425],\n",
       "    [7.373486386033635, 4.748403418785649, 10.088672043419422],\n",
       "    [4.6229688946046945, 7.4527692194203015, 10.088672043419422],\n",
       "    [4.642291105395304, 1.9706007805796313, 4.633247043419425],\n",
       "    [7.373486386033635, 4.748403418785649, 6.277602956580578],\n",
       "    [1.3921461384830067, 1.4159028626396175, 2.7277125],\n",
       "    [1.576517817100494, 6.828278666137918, 8.1831375],\n",
       "    [1.4422805042227416, 1.4668927623315875, 9.980367578995313],\n",
       "    [7.82297949577726, 7.956477237668418, 4.524942578995312],\n",
       "    [1.4422805042227416, 1.4668927623315875, 6.385907421004686],\n",
       "    [7.82297949577726, 7.956477237668418, 0.9304824210047661],\n",
       "    [6.800629812515874, 1.6918234851825236, 8.1831375],\n",
       "    [2.4646301874841265, 7.73154651481747, 2.7277125],\n",
       "    [4.085610705146048, 4.155330919005727, 8.1831375],\n",
       "    [7.688742182899509, 2.5950913338620807, 2.7277125],\n",
       "    [7.873113861516996, 8.007467137360383, 8.1831375],\n",
       "    [5.17964929485395, 5.268039080994274, 2.7277125]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se'],\n",
       "   'abc': [9.407286, 9.407282, 10.91085],\n",
       "   'angles': [90.0, 90.0, 90.7604],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -2.47662,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '49001',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89025.xml target='_blank' >JVASP-89025</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.419,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-18562',\n",
       "  'search': '-Na-Se-Si'},\n",
       " {'jid': 'JVASP-1996',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'NaI',\n",
       "  'formation_energy_peratom': -1.35798,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.851,\n",
       "  'atoms': {'lattice_mat': [[3.93712543178282, 0.0, 2.273100275741533],\n",
       "    [1.3123751439276066, 3.7119571065192623, 2.273100275741533],\n",
       "    [0.0, 0.0, 4.546200551483066]],\n",
       "   'coords': [[0.0, 0.0, 0.0], [2.624755, 1.85598, 4.5462]],\n",
       "   'elements': ['Na', 'I'],\n",
       "   'abc': [4.546205, 4.546204, 4.5462],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[38.4, 7.7, 7.7, 0.0, 0.0, 0.0],\n",
       "   [7.7, 38.4, 7.7, 0.0, 0.0, 0.0],\n",
       "   [7.7, 7.7, 38.4, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 7.9, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 7.9, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 7.9]],\n",
       "  'effective_masses_300K': {'p': [2.12, 2.12, 2.12], 'n': [0.3, 0.3, 0.3]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.67426,\n",
       "  'epsx': 3.6359,\n",
       "  'epsy': 3.6359,\n",
       "  'epsz': 3.6359,\n",
       "  'mepsx': 2.7773,\n",
       "  'mepsy': 2.7767,\n",
       "  'mepsz': 2.7792,\n",
       "  'modes': [-0.08, 120.9],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.002,\n",
       "  'avg_elec_mass': 0.3,\n",
       "  'avg_hole_mass': 2.12,\n",
       "  'icsd': '61504,52240,44279,61503,61502,53823',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 7.0871768500000005,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.37414284,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 3.71303401,\n",
       "  'max_ir_mode': 0.28,\n",
       "  'min_ir_mode': 0.28,\n",
       "  'n-Seebeck': -77.72,\n",
       "  'p-Seebeck': 410.97,\n",
       "  'n-powerfact': 526.79,\n",
       "  'p-powerfact': 2354.2933333333335,\n",
       "  'ncond': 87201.27,\n",
       "  'pcond': 13939.556666666665,\n",
       "  'nkappa': 145679496666666.72,\n",
       "  'pkappa': 157083613333333.38,\n",
       "  'ehull': 0.009,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Na',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '0.001',\n",
       "    '0.002',\n",
       "    '0.001',\n",
       "    '-0.0',\n",
       "    '0.001',\n",
       "    '0.002',\n",
       "    '0.001',\n",
       "    '0.0'],\n",
       "   ['I',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.001']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1996.xml target='_blank' >JVASP-1996</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.746,\n",
       "  'poisson': 0.26,\n",
       "  'raw_files': ['FD-ELAST,JVASP-1996.zip,https://ndownloader.figshare.com/files/22976531',\n",
       "   'DFPT,JVASP-1996.zip,https://ndownloader.figshare.com/files/22942523',\n",
       "   'OPT-LOPTICS,JVASP-1996.zip,https://ndownloader.figshare.com/files/24036938',\n",
       "   'OPT-Bandst,JVASP-1996.zip,https://ndownloader.figshare.com/files/23712044',\n",
       "   'TBMBJ,JVASP-1996.zip,https://ndownloader.figshare.com/files/23573609',\n",
       "   'DFT-SCF,JVASP-1996.zip,https://ndownloader.figshare.com/files/23152769'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 17.93,\n",
       "  'shear_modulus_gv': 10.88,\n",
       "  'mbj_bandgap': 5.672,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-23268',\n",
       "  'search': '-I-Na'},\n",
       " {'jid': 'JVASP-48166',\n",
       "  'spg_number': '8',\n",
       "  'spg_symbol': 'Cm',\n",
       "  'formula': 'LiMn5O3F5',\n",
       "  'formation_energy_peratom': -2.01511,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.482,\n",
       "  'atoms': {'lattice_mat': [[-0.0127275386492899,\n",
       "     4.475342287282874,\n",
       "     4.475342287282874],\n",
       "    [4.456801075726424, 0.0348234079782807, 4.42655690239239],\n",
       "    [4.456801075726424, 4.42655690239239, 0.0348234079782807]],\n",
       "   'coords': [[5.41491047527758, 5.611121521733112, 5.611121521733112],\n",
       "    [8.62095656471514, 8.764550688606473, 8.764550688606475],\n",
       "    [2.5713787721972703, 2.269756688071952, 2.2697566880719515],\n",
       "    [3.3211965500070435, 5.579803634533475, 3.4715851677263077],\n",
       "    [3.3211965500070435, 3.4715851677263077, 5.579803634533474],\n",
       "    [5.573105345645433, 3.3695177879897127, 3.3695177879897122],\n",
       "    [3.5588895746145957, 3.501295087862739, 3.501295087862739],\n",
       "    [3.4449225827713903, 5.520630426429128, 5.520630426429127],\n",
       "    [7.556084528497709, 7.640533200379018, 7.640533200379019],\n",
       "    [5.627769667443559, 3.4983976776129837, 5.604259619260807],\n",
       "    [5.627769667443559, 5.604259619260807, 3.4983976776129837],\n",
       "    [5.525596358287256, 7.711528943115193, 5.579240950931584],\n",
       "    [5.525596358287255, 5.579240950931584, 7.711528943115193],\n",
       "    [7.742813405675068, 5.6057275424673945, 5.6057275424673945]],\n",
       "   'elements': ['Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [6.329099, 6.281617, 6.281617],\n",
       "   'angles': [59.2561, 59.9485, 59.9485],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[130.2, 77.6, 73.2, 0.0, -5.1, 0.0],\n",
       "   [77.6, 131.0, 83.3, -0.0, 13.9, -0.0],\n",
       "   [73.2, 83.3, 149.9, 0.0, 5.2, -0.0],\n",
       "   [0.0, -0.0, 0.0, 20.9, 0.0, -11.2],\n",
       "   [-5.1, 13.9, 5.2, 0.0, 18.1, -0.0],\n",
       "   [0.0, -0.0, -0.0, -11.2, -0.0, 19.0]],\n",
       "  'effective_masses_300K': {'p': [2.22, 1.41, 1.41], 'n': [0.59, 0.63, 0.63]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -4.71244,\n",
       "  'epsx': 148.9037,\n",
       "  'epsy': 184.9977,\n",
       "  'epsz': 184.9977,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.23,\n",
       "   -0.21,\n",
       "   -0.16,\n",
       "   54.84,\n",
       "   58.08,\n",
       "   69.54,\n",
       "   70.73,\n",
       "   82.91,\n",
       "   85.35,\n",
       "   90.3,\n",
       "   90.83,\n",
       "   95.99,\n",
       "   104.89,\n",
       "   108.48,\n",
       "   117.35,\n",
       "   118.93,\n",
       "   119.68,\n",
       "   125.96,\n",
       "   130.23,\n",
       "   131.58,\n",
       "   142.69,\n",
       "   143.49,\n",
       "   144.68,\n",
       "   145.66,\n",
       "   149.77,\n",
       "   154.52,\n",
       "   158.81,\n",
       "   160.52,\n",
       "   162.27,\n",
       "   166.36,\n",
       "   168.36,\n",
       "   172.65,\n",
       "   176.23,\n",
       "   176.52,\n",
       "   187.2,\n",
       "   188.68,\n",
       "   190.51,\n",
       "   193.7,\n",
       "   193.75,\n",
       "   203.22,\n",
       "   203.77,\n",
       "   204.16,\n",
       "   214.4,\n",
       "   216.25,\n",
       "   216.96,\n",
       "   230.97,\n",
       "   241.91,\n",
       "   242.87,\n",
       "   278.67,\n",
       "   280.95,\n",
       "   285.69,\n",
       "   288.64,\n",
       "   291.18,\n",
       "   292.2,\n",
       "   294.78,\n",
       "   299.62,\n",
       "   301.94,\n",
       "   305.27,\n",
       "   320.88,\n",
       "   326.51,\n",
       "   329.78,\n",
       "   329.99,\n",
       "   334.16,\n",
       "   334.52,\n",
       "   341.3,\n",
       "   342.26,\n",
       "   355.68,\n",
       "   359.76,\n",
       "   379.98,\n",
       "   384.84,\n",
       "   399.82,\n",
       "   409.09,\n",
       "   419.28,\n",
       "   441.28,\n",
       "   443.25,\n",
       "   444.56,\n",
       "   447.58,\n",
       "   461.32,\n",
       "   495.62,\n",
       "   497.22,\n",
       "   584.12,\n",
       "   592.05,\n",
       "   594.44,\n",
       "   602.27],\n",
       "  'magmom_outcar': 14.110999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.6166666666666667,\n",
       "  'avg_hole_mass': 1.68,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 4.20864,\n",
       "  'dfpt_piezo_max_dij': 390.28891997349626,\n",
       "  'dfpt_piezo_max_dielectric': 193.23007028,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 66.96889353,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 126.26117675,\n",
       "  'max_ir_mode': 4.47,\n",
       "  'min_ir_mode': 0.02,\n",
       "  'n-Seebeck': -186.04999999999998,\n",
       "  'p-Seebeck': 358.3,\n",
       "  'n-powerfact': 671.3433333333334,\n",
       "  'p-powerfact': 874.0666666666666,\n",
       "  'ncond': 19109.876666666667,\n",
       "  'pcond': 6256.43,\n",
       "  'nkappa': 64237703333333.336,\n",
       "  'pkappa': 57031013866666.66,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48166.xml target='_blank' >JVASP-48166</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '8',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.019,\n",
       "  'poisson': 0.4,\n",
       "  'raw_files': ['FD-ELAST,JVASP-48166.zip,https://ndownloader.figshare.com/files/23076473',\n",
       "   'DFPT,JVASP-48166.zip,https://ndownloader.figshare.com/files/22955648',\n",
       "   'OPT-LOPTICS,JVASP-48166.zip,https://ndownloader.figshare.com/files/24826112',\n",
       "   'OPT-Bandst,JVASP-48166.zip,https://ndownloader.figshare.com/files/23941799',\n",
       "   'TBMBJ,JVASP-48166.zip,https://ndownloader.figshare.com/files/23668172',\n",
       "   'DFT-SCF,JVASP-48166.zip,https://ndownloader.figshare.com/files/23430599'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 97.7,\n",
       "  'shear_modulus_gv': 23.4,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763431',\n",
       "  'search': '-F-Li-Mn-O'},\n",
       " {'jid': 'JVASP-15345',\n",
       "  'spg_number': '38',\n",
       "  'spg_symbol': 'Amm2',\n",
       "  'formula': 'YCoC2',\n",
       "  'formation_energy_peratom': -0.44713,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.5666343258756448, 0.0, 0.0],\n",
       "    [0.0, 3.60492483256326, -1.0516480500920402],\n",
       "    [0.0, 0.0043800721536433, 3.7551864245512623]],\n",
       "   'coords': [[0.0, 3.594304902708094, -1.0374784939847626],\n",
       "    [1.783315, 2.2188565731273777, 0.798790523595559],\n",
       "    [1.783315, 0.5500700255235368, 1.8831223182235117],\n",
       "    [1.783315, 1.647487298640987, 2.7051408521656977]],\n",
       "   'elements': ['Y', 'Co', 'C', 'C'],\n",
       "   'abc': [3.56663, 3.755185, 3.755193],\n",
       "   'angles': [106.1965, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[218.3, 76.4, 95.9, 0.0, 0.0, -0.0],\n",
       "   [76.4, 392.6, 167.4, -0.0, 0.0, -0.0],\n",
       "   [95.9, 167.4, 322.2, -0.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 81.5, -0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 131.8, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 0.0, 83.9]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 950,\n",
       "  'optb88vdw_total_energy': -6.52303,\n",
       "  'epsx': 44.2456,\n",
       "  'epsy': 41.4391,\n",
       "  'epsz': 49.0793,\n",
       "  'mepsx': 37.5228,\n",
       "  'mepsy': 36.3402,\n",
       "  'mepsz': 36.32,\n",
       "  'modes': [-0.03,\n",
       "   -0.01,\n",
       "   0.03,\n",
       "   138.0,\n",
       "   154.41,\n",
       "   177.76,\n",
       "   178.26,\n",
       "   188.89,\n",
       "   190.37,\n",
       "   197.52,\n",
       "   205.45,\n",
       "   291.24,\n",
       "   304.35,\n",
       "   407.59,\n",
       "   414.69,\n",
       "   471.53,\n",
       "   476.23,\n",
       "   511.65,\n",
       "   536.81,\n",
       "   554.06,\n",
       "   565.43,\n",
       "   605.18,\n",
       "   1334.51,\n",
       "   1335.71],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 85.299,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '617465,617468,57007',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -1.4699999999999989,\n",
       "  'p-Seebeck': -1.2566666666666702,\n",
       "  'n-powerfact': 2688.5833333333335,\n",
       "  'p-powerfact': 2867.5,\n",
       "  'ncond': 822019.4,\n",
       "  'pcond': 821267.9866666667,\n",
       "  'nkappa': 1499453300000000.0,\n",
       "  'pkappa': 1501890366666666.8,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 0.43373401170171705,\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['C',\n",
       "    'e',\n",
       "    '30.28',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-21.163',\n",
       "    '-20.003',\n",
       "    '0.0',\n",
       "    '-20.003',\n",
       "    '-9.118'],\n",
       "   ['Co',\n",
       "    'b',\n",
       "    '85.299',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-43.957',\n",
       "    '-4.461',\n",
       "    '0.0',\n",
       "    '-4.461',\n",
       "    '-41.342'],\n",
       "   ['Y',\n",
       "    'a',\n",
       "    '-17.094',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '11.81',\n",
       "    '11.144',\n",
       "    '0.0',\n",
       "    '11.144',\n",
       "    '5.284']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15345.xml target='_blank' >JVASP-15345</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '38',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.909,\n",
       "  'poisson': 0.26,\n",
       "  'raw_files': ['FD-ELAST,JVASP-15345.zip,https://ndownloader.figshare.com/files/22986440',\n",
       "   'OPT-LOPTICS,JVASP-15345.zip,https://ndownloader.figshare.com/files/24249209',\n",
       "   'TBMBJ,JVASP-15345.zip,https://ndownloader.figshare.com/files/23606153'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 179.17,\n",
       "  'shear_modulus_gv': 99.0,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-4248',\n",
       "  'search': '-C-Co-Y'},\n",
       " {'jid': 'JVASP-97378',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'Rb2PdI6',\n",
       "  'formation_energy_peratom': -0.83191,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.924,\n",
       "  'atoms': {'lattice_mat': [[7.843871888963013, 0.0, 0.0],\n",
       "    [0.0, 12.306037353082845, 0.0],\n",
       "    [0.0, 0.0, 14.515625711752502]],\n",
       "   'coords': [[2.2563027846141996, 0.08683969395310587, 12.490127044380712],\n",
       "    [6.178237784614199, 6.066180306046893, 9.283317955619289],\n",
       "    [5.587567215385802, 6.239859693953103, 2.0255029556192867],\n",
       "    [1.6656322153858005, 12.219200306046895, 5.232312044380713],\n",
       "    [5.587567215385802, 12.219200306046895, 2.0255029556192867],\n",
       "    [1.6656322153858005, 6.239859693953103, 5.232312044380713],\n",
       "    [2.2563027846141996, 6.066180306046893, 12.490127044380712],\n",
       "    [6.178237784614199, 0.08683969395310587, 9.283317955619289],\n",
       "    [5.747393760487355, 9.22953, 5.787404298968631],\n",
       "    [1.825458760487354, 9.22953, 1.4704107010313674],\n",
       "    [2.096476239512647, 3.07651, 8.728225701031372],\n",
       "    [6.018411239512646, 3.07651, 13.045219298968629],\n",
       "    [0.3185900267374722, 3.07651, 11.461079705640257],\n",
       "    [1.7879342898649582, 6.537719205051852, 1.5424483775624975],\n",
       "    [5.709869289864959, 11.921340794948147, 5.715366622437499],\n",
       "    [1.7879342898649582, 11.921340794948147, 1.5424483775624975],\n",
       "    [5.709869289864959, 6.537719205051852, 5.715366622437499],\n",
       "    [6.05593571013504, 5.768320794948148, 12.9731816224375],\n",
       "    [2.134000710135043, 0.3846992050518524, 8.8002633775625],\n",
       "    [3.6033449732625282, 9.22953, 4.2032647056402554],\n",
       "    [7.525279973262527, 9.22953, 3.0545502943597422],\n",
       "    [4.240525026737473, 3.07651, 10.312365294359742],\n",
       "    [0.2730848524251996, 9.22953, 7.136146548125983],\n",
       "    [7.729637224760284, 3.07651, 4.104115162793276],\n",
       "    [7.570785147574799, 3.07651, 7.379483451874018],\n",
       "    [3.6488501475748016, 3.07651, 14.393961548125983],\n",
       "    [0.11423277523972089, 9.22953, 10.411514837206724],\n",
       "    [4.036167775239717, 9.22953, 11.361930162793275],\n",
       "    [2.134000710135043, 5.768320794948148, 8.8002633775625],\n",
       "    [3.8077022247602805, 3.07651, 3.1536998372067235],\n",
       "    [0.3506172664207705, 9.22953, 13.343999181631993],\n",
       "    [4.272552266420774, 9.22953, 8.429445818368006],\n",
       "    [7.493252733579226, 3.07651, 1.171630818367995],\n",
       "    [3.5713177335792285, 3.07651, 6.086184181632005],\n",
       "    [4.195019852425201, 9.22953, 0.12166845187401847],\n",
       "    [6.05593571013504, 0.3846992050518524, 12.9731816224375]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Pd',\n",
       "    'Pd',\n",
       "    'Pd',\n",
       "    'Pd',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I'],\n",
       "   'abc': [7.84387, 12.30604, 14.51563],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.51711,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '92477',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97378.xml target='_blank' >JVASP-97378</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.924,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-29936',\n",
       "  'search': '-I-Pd-Rb'},\n",
       " {'jid': 'JVASP-97984',\n",
       "  'spg_number': '13',\n",
       "  'spg_symbol': 'P2/c',\n",
       "  'formula': 'TbTaO4',\n",
       "  'formation_energy_peratom': -3.52032,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.03,\n",
       "  'atoms': {'lattice_mat': [[5.157077730332642, 0.0020004753718976, 0.0],\n",
       "    [-0.6195717699670901, 5.315460223594058, 0.0],\n",
       "    [0.0, 0.0, 5.483903388538411]],\n",
       "   'coords': [[-0.46467749999999997, 3.986595, 4.194519947987903],\n",
       "    [-0.1548925, 1.328865, 1.2893800520120993],\n",
       "    [2.4236475, 1.3298649999999999, 3.8090069085588936],\n",
       "    [2.1138624999999998, 3.987595, 1.674893091441106],\n",
       "    [3.7708096428309927, 0.04823026267367008, 3.0810807736152435],\n",
       "    [1.0764853571690056, 2.611499737326331, 3.0810807736152435],\n",
       "    [0.7667003571690058, 5.269229737326329, 2.402819226384758],\n",
       "    [3.4610246428309925, 2.7059602626736705, 2.402819226384758],\n",
       "    [0.9237244900325959, 3.191391526696088, 0.4498321454528656],\n",
       "    [3.3040005099674055, 4.783798473303912, 0.4498321454528656],\n",
       "    [3.6137855099674057, 2.126068473303912, 5.034067854547135],\n",
       "    [1.2335094900325958, 0.533661526696088, 5.034067854547135]],\n",
       "   'elements': ['Tb',\n",
       "    'Tb',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.15708, 5.351447, 5.4839],\n",
       "   'angles': [90.0, 90.0, 96.6262],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -7.46622,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '415434',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97984.xml target='_blank' >JVASP-97984</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '13',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 8.922,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-12932',\n",
       "  'search': '-O-Ta-Tb'},\n",
       " {'jid': 'JVASP-98224',\n",
       "  'spg_number': '11',\n",
       "  'spg_symbol': 'P2_1/m',\n",
       "  'formula': 'Ni3Te2',\n",
       "  'formation_energy_peratom': -0.15005,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.8114364321417686, 0.0, 0.0],\n",
       "    [0.0, 6.105937959877644, -0.1432562071003751],\n",
       "    [0.0, -0.0244931125279313, 7.551084446229577]],\n",
       "   'coords': [[0.95286, 1.7461320980343025, 4.7568565206576405],\n",
       "    [2.85858, 4.3353179019656976, 2.6509634793423613],\n",
       "    [0.95286, 0.04026078669769738, 2.798120648935948],\n",
       "    [2.85858, 6.041189213302302, 4.609699351064053],\n",
       "    [0.95286, 6.048628486762078, 6.48297575332135],\n",
       "    [2.85858, 0.032821513237920874, 0.9248442466786476],\n",
       "    [0.95286, 4.378233642029948, 0.7909405720188144],\n",
       "    [2.85858, 1.7032163579700532, 6.616879427981182],\n",
       "    [0.95286, 4.335839616254822, 4.574029459183944],\n",
       "    [2.85858, 1.7456103837451784, 2.8337905408160537]],\n",
       "   'elements': ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Te', 'Te', 'Te', 'Te'],\n",
       "   'abc': [3.81144, 6.10762, 7.55112],\n",
       "   'angles': [91.5299, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.46381,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '99271',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98224.xml target='_blank' >JVASP-98224</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '11',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 8.151,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-31103',\n",
       "  'search': '-Ni-Te'},\n",
       " {'jid': 'JVASP-98167',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'FeH8Cl2O4',\n",
       "  'formation_energy_peratom': -0.93989,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.239,\n",
       "  'atoms': {'lattice_mat': [[5.464512229851642, 0.0, -2.0923452919299104],\n",
       "    [0.0, 6.906605401032501, 0.0],\n",
       "    [-0.0012121447362589, 0.0, 8.409227503444455]],\n",
       "   'coords': [[-0.000605, 3.453305, 4.204615],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.0241762803225356, 5.324316430751459, -0.7838691565592871],\n",
       "    [3.439728719677462, 1.871011430751455, 2.896134156559287],\n",
       "    [3.440333719677462, 1.5822935692485416, -1.3084808434407122],\n",
       "    [2.0333266395403338, 5.3496538847938515, 0.7792903654956486],\n",
       "    [3.430578360459666, 1.8963488847938506, 1.3329746345043505],\n",
       "    [3.429973360459666, 1.5569561152061493, 5.537589634504352],\n",
       "    [2.032721639540334, 5.0102611152061485, 4.983905365495651],\n",
       "    [2.0235712803225354, 5.035598569248541, 3.4207458434407125],\n",
       "    [0.5980618087869611, 2.9464649124118183, 1.5082531736482527],\n",
       "    [0.5974568087869611, 0.5068400875881847, 5.712868173648255],\n",
       "    [4.865238191213042, 3.9601450875881867, 4.808626826351745],\n",
       "    [0.6152978227818775, 0.5047840600664621, 2.690945739652072],\n",
       "    [4.8486071772181205, 3.9580890600664556, -0.5786807396520688],\n",
       "    [4.84800217721812, 6.401825939933544, 3.6259342603479254],\n",
       "    [0.6146928227818775, 2.948520939933536, 6.895560739652076],\n",
       "    [4.865843191213042, 6.399769912411813, 0.6040118263517474],\n",
       "    [1.7656843308904235, 1.813793440359168, -0.0011191592520969128],\n",
       "    [3.6982206691095807, 5.267098440359166, 2.113384159252098],\n",
       "    [3.6976156691095805, 5.092816559640833, 6.3179991592520945],\n",
       "    [1.7650793308904236, 1.6395115596408338, 4.203495840747904],\n",
       "    [4.040557451347763, 1.9380161307141115, 2.111926210791078],\n",
       "    [0.006515974964906368, 3.4564774074655293, 6.305811017356615],\n",
       "    [5.456179025035093, 0.003172407465533302, 4.215683982643386],\n",
       "    [5.456784025035093, 3.450132592534469, 0.011068982643376957],\n",
       "    [0.007120974964906368, 6.90343759253447, 2.10119601735662],\n",
       "    [1.422742548652234, 4.968593869285888, 4.204953789208929],\n",
       "    [4.039952451347763, 1.5152888692858868, 6.316541210791073],\n",
       "    [1.423347548652234, 5.391321130714112, 0.0003387892089257723]],\n",
       "   'elements': ['Fe',\n",
       "    'Fe',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.851393, 6.90661, 8.40923],\n",
       "   'angles': [90.0, 110.96, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.94233,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.676,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '9488,26508',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0067,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98167.xml target='_blank' >JVASP-98167</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.081,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 30,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-744948',\n",
       "  'search': '-Cl-Fe-H-O'},\n",
       " {'jid': 'JVASP-64045',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TaZn',\n",
       "  'formation_energy_peratom': 1.09945,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.936437902689708, 4.936437902689708],\n",
       "    [4.936437902689708, 0.0, 4.936437902689708],\n",
       "    [4.936437902689708, 4.936437902689708, 0.0]],\n",
       "   'coords': [[6.167799917986438, 3.7050850184535506, 3.7050850184535506],\n",
       "    [6.167799917986438, 6.167799917986438, 6.167799917986438],\n",
       "    [3.7050850184535506, 6.167799917986438, 3.7050850184535506],\n",
       "    [3.7050850184535506, 3.7050850184535506, 6.167799917986438],\n",
       "    [2.46822, 2.46822, 2.46822],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ta', 'Zn'],\n",
       "   'abc': [6.98118, 6.98118, 6.98118],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.798,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.17605,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.04,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.2017,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64045.xml target='_blank' >JVASP-64045</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.492,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-64045.zip,https://ndownloader.figshare.com/files/23472113'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-a93411409205b74f',\n",
       "  'search': '-Ba-Ta-Zn'},\n",
       " {'jid': 'JVASP-63912',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CaRe',\n",
       "  'formation_energy_peratom': 1.18903,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.893247728183244, 4.893247728183244],\n",
       "    [4.893247728183244, 0.0, 4.893247728183244],\n",
       "    [4.893247728183244, 4.893247728183244, 0.0]],\n",
       "   'coords': [[6.135766203632733, 3.6507289031172467, 3.6507289031172467],\n",
       "    [6.135766203632733, 6.135766203632733, 6.135766203632733],\n",
       "    [3.6507289031172467, 6.135766203632733, 3.6507289031172467],\n",
       "    [3.6507289031172467, 3.6507289031172467, 6.135766203632733],\n",
       "    [2.446625, 2.446625, 2.446625],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ca', 'Re'],\n",
       "   'abc': [6.920101, 6.920101, 6.920101],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.03762,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1953,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63912.xml target='_blank' >JVASP-63912</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.496,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-63912.zip,https://ndownloader.figshare.com/files/23976122',\n",
       "   'DFT-SCF,JVASP-63912.zip,https://ndownloader.figshare.com/files/23471339'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-1a8e7b7b5bf25a3b',\n",
       "  'search': '-Ba-Ca-Re'},\n",
       " {'jid': 'JVASP-64003',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TeSe',\n",
       "  'formation_energy_peratom': -0.37497,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.901572410735, 4.901572410735],\n",
       "    [4.901572410735, 0.0, 4.901572410735],\n",
       "    [4.901572410735, 4.901572410735, 0.0]],\n",
       "   'coords': [[6.126466250561342, 3.676673749438695, 3.676673749438695],\n",
       "    [6.126466250561342, 6.126466250561342, 6.126466250561342],\n",
       "    [3.676673749438695, 6.126466250561342, 3.6766737494386947],\n",
       "    [3.6766737494386947, 3.6766737494386947, 6.126466250561342],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.450785, 2.450785, 2.450785]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Te', 'Se'],\n",
       "   'abc': [6.931867, 6.931867, 6.931867],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.66926,\n",
       "  'epsx': 96.7632,\n",
       "  'epsy': 96.7632,\n",
       "  'epsz': 96.7632,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9915,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64003.xml target='_blank' >JVASP-64003</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.329,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64003.zip,https://ndownloader.figshare.com/files/24865559',\n",
       "   'OPT-Bandst,JVASP-64003.zip,https://ndownloader.figshare.com/files/23976686',\n",
       "   'DFT-SCF,JVASP-64003.zip,https://ndownloader.figshare.com/files/23471912'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-7e7515d4f30e5583',\n",
       "  'search': '-Ba-Se-Te'},\n",
       " {'jid': 'JVASP-64584',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4NaGe',\n",
       "  'formation_energy_peratom': 0.35284,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.104615296684174, 5.104615296684174],\n",
       "    [5.104615296684174, -0.0, 5.104615296684174],\n",
       "    [5.104615296684174, 5.104615296684174, 0.0]],\n",
       "   'coords': [[6.36029727997231, 3.8489478246477127, 3.8489478246477127],\n",
       "    [6.36029727997231, 6.36029727997231, 6.36029727997231],\n",
       "    [3.8489478246477127, 6.36029727997231, 3.8489478246477127],\n",
       "    [3.8489478246477127, 3.8489478246477127, 6.36029727997231],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.55231, 2.55231, 2.55231]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Na', 'Ge'],\n",
       "   'abc': [7.219023, 7.219023, 7.219023],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': 0.54848,\n",
       "  'epsx': 123.2572,\n",
       "  'epsy': 123.2572,\n",
       "  'epsz': 123.2572,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6607,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64584.xml target='_blank' >JVASP-64584</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.026,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64584.zip,https://ndownloader.figshare.com/files/24862670',\n",
       "   'OPT-Bandst,JVASP-64584.zip,https://ndownloader.figshare.com/files/23974325',\n",
       "   'DFT-SCF,JVASP-64584.zip,https://ndownloader.figshare.com/files/23474171'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-9f9938ee0b3f4d72',\n",
       "  'search': '-Ba-Ge-Na'},\n",
       " {'jid': 'JVASP-64240',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4HgPb',\n",
       "  'formation_energy_peratom': 0.18269,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.040771484524319, 5.040771484524319],\n",
       "    [5.040771484524319, 0.0, 5.040771484524319],\n",
       "    [5.040771484524319, 5.040771484524319, 0.0]],\n",
       "   'coords': [[6.309294497616867, 3.7722505431530844, 3.7722505431530844],\n",
       "    [6.309294497616867, 6.309294497616867, 6.309294497616867],\n",
       "    [3.7722505431530844, 6.309294497616867, 3.7722505431530844],\n",
       "    [3.7722505431530844, 3.7722505431530844, 6.309294497616867],\n",
       "    [2.520385, 2.520385, 2.520385],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Hg', 'Pb'],\n",
       "   'abc': [7.128725, 7.128725, 7.128725],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.71843,\n",
       "  'epsx': 134.7383,\n",
       "  'epsy': 134.7383,\n",
       "  'epsz': 134.7383,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6592,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64240.xml target='_blank' >JVASP-64240</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.204,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64240.zip,https://ndownloader.figshare.com/files/24861584',\n",
       "   'OPT-Bandst,JVASP-64240.zip,https://ndownloader.figshare.com/files/23978036',\n",
       "   'DFT-SCF,JVASP-64240.zip,https://ndownloader.figshare.com/files/23473073'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-1f7cc8bc3a048764',\n",
       "  'search': '-Ba-Hg-Pb'},\n",
       " {'jid': 'JVASP-107772',\n",
       "  'spg_number': '160',\n",
       "  'spg_symbol': 'R3m',\n",
       "  'formula': 'Bi3Sb',\n",
       "  'formation_energy_peratom': -0.00064,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.376835486482439,\n",
       "     0.0086562096165887,\n",
       "     7.148251977291244],\n",
       "    [2.0211490103296166, 3.8822313794698684, 7.148251977291244],\n",
       "    [0.0142338540946976, 0.008656214510917, 8.38176620441039]],\n",
       "   'coords': [[0.7494035058963887, 0.45574488108927363, 2.650435425754508],\n",
       "    [5.675182446694211, 3.4513253927666874, 20.071569569553255],\n",
       "    [2.440979376649828, 1.4844657744454863, 8.633077057248661],\n",
       "    [3.9588746707595743, 2.407563951698553, 14.001457947443582]],\n",
       "   'elements': ['Bi', 'Bi', 'Bi', 'Sb'],\n",
       "   'abc': [8.381783, 8.38178, 8.381787],\n",
       "   'angles': [31.3816, 31.3817, 31.3816],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.43621,\n",
       "  'epsx': 55.2309,\n",
       "  'epsy': 55.9936,\n",
       "  'epsz': 41.3026,\n",
       "  'mepsx': 108.8198,\n",
       "  'mepsy': 106.4465,\n",
       "  'mepsz': 59.4885,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.004,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107772.xml target='_blank' >JVASP-107772</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '160',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 8.772,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1227319',\n",
       "  'search': '-Bi-Sb'},\n",
       " {'jid': 'JVASP-64719',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4YNb',\n",
       "  'formation_energy_peratom': 0.96642,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.037541505850243, 5.037541505850243],\n",
       "    [5.037541505850243, -0.0, 5.037541505850243],\n",
       "    [5.037541505850243, 5.037541505850243, -0.0]],\n",
       "   'coords': [[6.291936976674941, 3.7831379857850367, 3.7831379857850367],\n",
       "    [6.291936976674941, 6.291936976674941, 6.291936976674941],\n",
       "    [3.7831379857850367, 6.291936976674941, 3.7831379857850362],\n",
       "    [3.7831379857850362, 3.7831379857850362, 6.291936976674941],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.51877, 2.51877, 2.51877]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Y', 'Nb'],\n",
       "   'abc': [7.124157, 7.124157, 7.124157],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.361,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.68154,\n",
       "  'epsx': 216.984,\n",
       "  'epsy': 216.984,\n",
       "  'epsz': 216.984,\n",
       "  'mepsx': 259.2479,\n",
       "  'mepsy': 260.1789,\n",
       "  'mepsz': 251.4345,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.8750000000000004,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9664,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64719.xml target='_blank' >JVASP-64719</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.748,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64719.zip,https://ndownloader.figshare.com/files/24863093',\n",
       "   'OPT-Bandst,JVASP-64719.zip,https://ndownloader.figshare.com/files/23974826',\n",
       "   'TBMBJ,JVASP-64719.zip,https://ndownloader.figshare.com/files/23686667',\n",
       "   'DFT-SCF,JVASP-64719.zip,https://ndownloader.figshare.com/files/23488529'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-c71cea1669df1c89',\n",
       "  'search': '-Ba-Nb-Y'},\n",
       " {'jid': 'JVASP-97499',\n",
       "  'spg_number': '147',\n",
       "  'spg_symbol': 'P-3',\n",
       "  'formula': 'K4MnMo4O15',\n",
       "  'formation_energy_peratom': -2.24322,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.569,\n",
       "  'atoms': {'lattice_mat': [[10.37325585559557, -2.271858823e-07, -0.0],\n",
       "    [-5.186627729353156, 8.98350272256319, -0.0],\n",
       "    [-0.0, -0.0, 8.066689507668043]],\n",
       "   'coords': [[6.292782111405741, 5.493397240298245, 1.0805506200721426],\n",
       "    [2.4694438954039493, 2.703006406615895, 1.0805506200721426],\n",
       "    [-1.1061521114057442, 3.4901027597017515, 6.9861393799278595],\n",
       "    [2.717186104596045, 6.280493593384098, 6.9861393799278595],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-1.6110341487891036, 8.196403736749085, 6.9861393799278595],\n",
       "    [6.797664148789113, 0.787096263250911, 1.0805506200721426],\n",
       "    [0.0, 0.0, 4.033345],\n",
       "    [5.1866351866299505, 2.994497005500029, 3.6945833500619303],\n",
       "    [-5.18662994985019e-06, 5.9890029944999705, 4.372106649938071],\n",
       "    [6.784591801435259, 5.927856852273048, 5.153860379073384],\n",
       "    [-1.741382540692027, 8.839552911408806, 2.9128296209266153],\n",
       "    [5.1866351866299505, 2.994497005500029, 6.911454648609011],\n",
       "    [1.8472856578727141, 2.9116960591357532, 5.153860379073384],\n",
       "    [-5.18662994985019e-06, 5.9890029944999705, 1.155235351390989],\n",
       "    [6.928012540692025, 0.14394708859119454, 5.153860379073384],\n",
       "    [-1.5979618014352592, 3.055643147726944, 2.9128296209266153],\n",
       "    [3.3393443421272844, 6.071803940864248, 2.9128296209266153],\n",
       "    [1.144498037864317, 4.559230483466822, 5.364816069167619],\n",
       "    [4.042131962135681, 4.424269516533184, 2.7018739308323823],\n",
       "    [-1.3150251976393887, 2.4197055632231277, 4.514060721266466],\n",
       "    [-2.9736673948682357, 8.904610840103501, 1.6490743448247354],\n",
       "    [-1.8104666625000798, 5.712721119905175, 5.364816069167619],\n",
       "    [-2.433589251823259, 8.912491599340028, 4.514060721266466],\n",
       "    [8.160297394868238, 0.07888915989649593, 6.417615655175266],\n",
       "    [6.766660826762979, 3.111611510846327, 7.66371168903239],\n",
       "    [3.6679542471498214, 2.9807877676327514, 5.2875295300897465],\n",
       "    [7.6202192518232605, 0.0710084006599656, 3.5526292787335314],\n",
       "    [3.7486146050615687, 6.634802747601821, 4.514060721266466],\n",
       "    [-1.580030826762898, 5.8718884891536725, 0.40297831096761305],\n",
       "    [-1.0381612352128602, 1.9559249885809324, 1.6490743448247354],\n",
       "    [0.8914370841347845, 4.6792098484030795, 0.40297831096761305],\n",
       "    [1.4380153949384313, 2.34869725239817, 3.5526292787335314],\n",
       "    [6.99709666250008, 3.2707788800948245, 2.7018739308323823],\n",
       "    [1.5186757528501769, 6.00271223236725, 2.779160469910253],\n",
       "    [6.5016551976393995, 6.563794436776866, 3.5526292787335314],\n",
       "    [5.934092726025689, 4.316566920313621, 5.2875295300897465],\n",
       "    [4.520661375364234, 1.2884516033719904, 2.7018739308323823],\n",
       "    [4.011828630081093, 7.106464171315559, 1.6490743448247354],\n",
       "    [0.6659686246357598, 7.695048396628003, 5.364816069167619],\n",
       "    [-0.771213026824487, 7.297354687946369, 2.779160469910253],\n",
       "    [-0.7474627260256863, 4.666933079686379, 2.779160469910253],\n",
       "    [5.9578430268244995, 1.6861453120536254, 5.2875295300897465],\n",
       "    [4.49803610177297, 1.5675984273917578, 7.66371168903239],\n",
       "    [1.1748013699189035, 1.8770358286844375, 6.417615655175266],\n",
       "    [0.688593898226988, 7.415901572608309, 0.40297831096761305],\n",
       "    [4.295192915865215, 4.304290151596922, 7.66371168903239],\n",
       "    [6.2247912352128605, 7.027575011419064, 6.417615655175266]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [10.37326, 10.373254, 8.06669],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 10.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.60622,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -9.474,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '54020',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97499.xml target='_blank' >JVASP-97499</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '147',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.689,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 48,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-616059',\n",
       "  'search': '-K-Mn-Mo-O'},\n",
       " {'jid': 'JVASP-64377',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4LiHf',\n",
       "  'formation_energy_peratom': 0.83413,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.129874508851702, 5.129874508851702],\n",
       "    [5.129874508851702, -0.0, 5.129874508851702],\n",
       "    [5.129874508851702, 5.129874508851702, 0.0]],\n",
       "   'coords': [[6.401836760047332, 3.8578981100826812, 3.8578981100826812],\n",
       "    [6.401836760047332, 6.401836760047332, 6.401836760047332],\n",
       "    [3.8578981100826812, 6.401836760047332, 3.857898110082681],\n",
       "    [3.857898110082681, 3.857898110082681, 6.401836760047332],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.564935, 2.564935, 2.564935]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Li', 'Hf'],\n",
       "   'abc': [7.254732, 7.254732, 7.254732],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.361,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -0.31971,\n",
       "  'epsx': 170.4255,\n",
       "  'epsy': 170.4255,\n",
       "  'epsz': 170.4255,\n",
       "  'mepsx': 192.706,\n",
       "  'mepsy': 193.0871,\n",
       "  'mepsz': 192.6521,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.5,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8441,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64377.xml target='_blank' >JVASP-64377</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.519,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64377.zip,https://ndownloader.figshare.com/files/24862016',\n",
       "   'OPT-Bandst,JVASP-64377.zip,https://ndownloader.figshare.com/files/23978237',\n",
       "   'TBMBJ,JVASP-64377.zip,https://ndownloader.figshare.com/files/23686406',\n",
       "   'DFT-SCF,JVASP-64377.zip,https://ndownloader.figshare.com/files/23473529'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-4923fc32022a2a71',\n",
       "  'search': '-Ba-Hf-Li'},\n",
       " {'jid': 'JVASP-21210',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Xe',\n",
       "  'formation_energy_peratom': 9e-05,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 6.149,\n",
       "  'atoms': {'lattice_mat': [[1.6712283e-08,\n",
       "     -2.508029669761222,\n",
       "     3.5458136263853106],\n",
       "    [-2.172017276374766, 1.254014874098203, 3.545813646368687],\n",
       "    [-2.17201803290572, -1.254014795663004, -3.5458136064019246]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['Xe'],\n",
       "   'abc': [4.343154, 4.343153, 4.343153],\n",
       "   'angles': [119.9865, 119.9866, 60.0134],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[6.2, 3.5, 3.5, -0.0, -0.0, 0.0],\n",
       "   [3.5, 6.2, 3.5, -0.0, 0.0, -0.0],\n",
       "   [3.5, 3.5, 6.2, 0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 3.8, -0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 3.8, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 0.0, 3.8]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 2.31798,\n",
       "  'epsx': 2.6101,\n",
       "  'epsy': 2.6101,\n",
       "  'epsz': 2.6101,\n",
       "  'mepsx': 2.0654,\n",
       "  'mepsy': 2.0654,\n",
       "  'mepsz': 2.085,\n",
       "  'modes': [-0.0, -0.0, 0.0, 34.32, 49.57],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.05,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Xe',\n",
       "    'a',\n",
       "    '0.026',\n",
       "    '-0.001',\n",
       "    '-0.001',\n",
       "    '-0.001',\n",
       "    '0.025',\n",
       "    '0.0',\n",
       "    '-0.001',\n",
       "    '0.0',\n",
       "    '-0.05']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-21210.xml target='_blank' >JVASP-21210</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.762,\n",
       "  'poisson': 0.26,\n",
       "  'raw_files': ['FD-ELAST,JVASP-21210.zip,https://ndownloader.figshare.com/files/23047814',\n",
       "   'DFPT,JVASP-21210.zip,https://ndownloader.figshare.com/files/22948382',\n",
       "   'OPT-LOPTICS,JVASP-21210.zip,https://ndownloader.figshare.com/files/24277997',\n",
       "   'OPT-Bandst,JVASP-21210.zip,https://ndownloader.figshare.com/files/23836010',\n",
       "   'TBMBJ,JVASP-21210.zip,https://ndownloader.figshare.com/files/23619458',\n",
       "   'DFT-SCF,JVASP-21210.zip,https://ndownloader.figshare.com/files/23282444'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 4.4,\n",
       "  'shear_modulus_gv': 2.82,\n",
       "  'mbj_bandgap': 8.382,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-972256',\n",
       "  'search': '-Xe'},\n",
       " {'jid': 'JVASP-97677',\n",
       "  'spg_number': '4',\n",
       "  'spg_symbol': 'P2_1',\n",
       "  'formula': 'Rb2GeB4O9',\n",
       "  'formation_energy_peratom': -2.40698,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.072,\n",
       "  'atoms': {'lattice_mat': [[6.603532697435508, 0.0, -0.0415750874858069],\n",
       "    [0.0, 9.955902882403395, 0.0],\n",
       "    [0.0044710816739729, 0.0, 13.206224023104014]],\n",
       "   'coords': [[5.1366626327872495, 3.7445922353661265, 1.5353133645724197],\n",
       "    [1.4713373672127517, 8.722542235366136, 11.62932663542758],\n",
       "    [1.6725250648986627, 6.521782376225076, 1.5333174909972414],\n",
       "    [4.935474935101337, 1.5438323762250818, 11.631322509002764],\n",
       "    [5.093990214826213, 1.5404082705541682, 4.802693706147529],\n",
       "    [1.5140097851737921, 6.518358270554168, 8.361946293852467],\n",
       "    [4.670284362280081, 4.289667358189141, 8.242315015560298],\n",
       "    [1.937715637719922, 9.26761735818914, 4.922324984439707],\n",
       "    [1.6134588916530905, 1.5768877451578003, 8.125611064120164],\n",
       "    [4.994541108346911, 6.554837745157806, 5.039028935879834],\n",
       "    [4.899832912417827, 6.4464833325825515, 11.466172480610645],\n",
       "    [1.7081670875821686, 1.4685333325825445, 1.6984675193893517],\n",
       "    [0.8626433186713758, 3.482711073421203, 9.96079988614992],\n",
       "    [5.745356681328623, 8.460661073421203, 3.2038401138500707],\n",
       "    [0.30791035591538257, 4.60449411984765, 5.6262853694642185],\n",
       "    [6.300089644084619, 9.582444119847647, 7.538354630535774],\n",
       "    [2.2515143480221957, 3.4081871859639423, 12.972985950803842],\n",
       "    [3.3304202539934447, 9.562939239857991, 8.933899182226268],\n",
       "    [3.2775797460065546, 4.5849892398579835, 4.230740817773732],\n",
       "    [4.356485651977803, 8.386137185963937, 0.1916540491961537],\n",
       "    [1.27236597164492, 3.210100958717793, 3.8448756774063493],\n",
       "    [0.45410740965873053, 4.790858637189147, 11.997863977827128],\n",
       "    [6.153892590341269, 9.768808637189156, 1.1667760221728818],\n",
       "    [4.31393235631861, 8.17904874652701, 7.165652251300579],\n",
       "    [2.2940676436813856, 3.201098746527015, 5.998987748699421],\n",
       "    [2.6449856196680637, 4.833172606671199, 11.03369086091304],\n",
       "    [3.9630143803319395, 9.811122606671193, 2.13094913908697],\n",
       "    [5.335634028355081, 8.188050958717787, 9.319764322593661],\n",
       "    [4.836729324620395, 7.370277673847027, 8.234135646080341],\n",
       "    [3.443281199238034, 4.055473114249012, 5.491260632373845],\n",
       "    [3.1647188007619693, 9.033423114249004, 7.673379367626146],\n",
       "    [0.16503805623682352, 4.123703789960248, 4.352045751768773],\n",
       "    [6.442961943763225, 9.101653789960245, 8.812594248231225],\n",
       "    [1.2517578777747227, 4.15937284148963, 6.515102817054651],\n",
       "    [5.356242122225282, 9.137322841489626, 6.649537182945346],\n",
       "    [6.532507766371495, 3.934754830886287, 10.812843673572317],\n",
       "    [2.15253072499886, 3.9295580506988106, 9.901724836397287],\n",
       "    [0.07549223362850341, 8.912704830886279, 2.351796326427684],\n",
       "    [2.36541920542788, 4.128057640705742, 3.3206864201798454],\n",
       "    [4.242580794572121, 9.10600764070574, 9.843953579820155],\n",
       "    [3.43496338592922, 8.908653033477476, 1.0618478738943864],\n",
       "    [3.173036614070775, 3.930703033477482, 12.10279212610561],\n",
       "    [1.7712706753796061, 2.392327673847033, 4.930504353919667],\n",
       "    [4.455469275001143, 8.90750805069881, 3.2629151636027167],\n",
       "    [1.5392210405341482, 5.631078722648348, 11.534254270126947],\n",
       "    [3.8631931813100686, 7.38472833332755, 12.582563521985046],\n",
       "    [3.7160128639827272, 5.626066533374846, 10.455448127805994],\n",
       "    [6.19611799863303, 7.495755772799216, 4.111363656470824],\n",
       "    [0.4118820013669681, 2.5178057727992154, 9.053276343529175],\n",
       "    [2.744806818689929, 2.4067783333275448, 0.5820764780149489],\n",
       "    [5.658313633984801, 8.812106359353411, 0.10375933670216841],\n",
       "    [3.8008690800039004, 7.367838038312927, 6.043316512362039],\n",
       "    [2.807130919996102, 2.3898880383129324, 7.121323487637959],\n",
       "    [6.066406149228174, 5.5953093212194185, 6.0889542118154285],\n",
       "    [0.5415938507718239, 0.6173593212194198, 7.075685788184571],\n",
       "    [0.653498567992682, 0.5611310535177759, 0.6083279603371473],\n",
       "    [5.954501432007316, 5.539081053517777, 12.556312039662854],\n",
       "    [4.086572781541498, 5.6432756619138935, 3.799045145528427],\n",
       "    [2.5214272184585047, 0.6653256619139012, 9.365594854471567],\n",
       "    [0.6895407187544346, 2.4285737968296313, 2.76984540268252],\n",
       "    [5.9184592812455605, 7.406523796829637, 10.394794597317473],\n",
       "    [2.89198713601728, 0.6481165333748511, 2.70919187219401],\n",
       "    [5.068778959465855, 0.6531287226483525, 1.6303857298730509],\n",
       "    [0.9496863660152021, 3.8341563593534116, 13.060880663297828]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.603661, 9.9559, 13.206221],\n",
       "   'angles': [90.0, 90.3414, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.6123,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '261333',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97677.xml target='_blank' >JVASP-97677</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '4',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.296,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 64,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1020707',\n",
       "  'search': '-B-Ge-O-Rb'},\n",
       " {'jid': 'JVASP-65101',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BeReBi4',\n",
       "  'formation_energy_peratom': 1.58807,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.517300851474054, 4.517300851474054],\n",
       "    [4.517300851474054, -0.0, 4.517300851474054],\n",
       "    [4.517300851474054, 4.517300851474054, 0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.25865, 2.25865, 2.25865],\n",
       "    [5.650263117351633, 3.3843413999483536, 3.3843413999483536],\n",
       "    [5.650263117351633, 5.650263117351633, 5.650263117351633],\n",
       "    [3.3843413999483536, 5.650263117351633, 3.384341399948353],\n",
       "    [3.384341399948353, 3.384341399948353, 5.650263117351633]],\n",
       "   'elements': ['Be', 'Re', 'Bi', 'Bi', 'Bi', 'Bi'],\n",
       "   'abc': [6.388427, 6.388427, 6.388427],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.816,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -1.15915,\n",
       "  'epsx': 219.3409,\n",
       "  'epsy': 219.3409,\n",
       "  'epsz': 219.3409,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.176,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.6777,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65101.xml target='_blank' >JVASP-65101</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.288,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65101.zip,https://ndownloader.figshare.com/files/24891101',\n",
       "   'OPT-Bandst,JVASP-65101.zip,https://ndownloader.figshare.com/files/23976998',\n",
       "   'TBMBJ,JVASP-65101.zip,https://ndownloader.figshare.com/files/23686976',\n",
       "   'DFT-SCF,JVASP-65101.zip,https://ndownloader.figshare.com/files/23489990'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-45780b505f4e4864',\n",
       "  'search': '-Be-Bi-Re'},\n",
       " {'jid': 'JVASP-65062',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ca4BeW',\n",
       "  'formation_energy_peratom': 1.23549,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.326757913323647, 4.326757913323647],\n",
       "    [4.326757913323647, -0.0, 4.326757913323647],\n",
       "    [4.326757913323647, 4.326757913323647, 0.0]],\n",
       "   'coords': [[5.404077445091015, 3.249446881668974, 3.249446881668974],\n",
       "    [5.404077445091015, 5.404077445091015, 5.404077445091015],\n",
       "    [3.249446881668974, 5.404077445091015, 3.249446881668974],\n",
       "    [3.249446881668974, 3.249446881668974, 5.404077445091015],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.16338, 2.16338, 2.16338]],\n",
       "   'elements': ['Ca', 'Ca', 'Ca', 'Ca', 'Be', 'W'],\n",
       "   'abc': [6.118963, 6.118963, 6.118963],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.608,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[38.9, 15.1, 15.1, -0.0, 0.0, -0.0],\n",
       "   [15.1, 38.9, 15.1, 0.0, -0.0, 0.0],\n",
       "   [15.1, 15.1, 38.9, 0.0, -0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, 15.1, -0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, -0.0, 15.1, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 0.0, 15.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -0.44337,\n",
       "  'epsx': 179.6465,\n",
       "  'epsy': 179.6465,\n",
       "  'epsz': 179.6465,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-136.71,\n",
       "   -102.67,\n",
       "   -79.85,\n",
       "   -60.26,\n",
       "   -55.51,\n",
       "   -0.05,\n",
       "   -0.05,\n",
       "   -0.05,\n",
       "   40.29,\n",
       "   43.84,\n",
       "   53.72,\n",
       "   74.01,\n",
       "   76.53,\n",
       "   90.67,\n",
       "   121.72,\n",
       "   129.72,\n",
       "   147.86,\n",
       "   204.44,\n",
       "   235.3,\n",
       "   275.21,\n",
       "   282.39,\n",
       "   354.42],\n",
       "  'magmom_outcar': 2.661,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.3639,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65062.xml target='_blank' >JVASP-65062</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.62,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': ['FD-ELAST,JVASP-65062.zip,https://ndownloader.figshare.com/files/23079656',\n",
       "   'OPT-LOPTICS,JVASP-65062.zip,https://ndownloader.figshare.com/files/24890858',\n",
       "   'OPT-Bandst,JVASP-65062.zip,https://ndownloader.figshare.com/files/23976725',\n",
       "   'DFT-SCF,JVASP-65062.zip,https://ndownloader.figshare.com/files/23489846'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 23.03,\n",
       "  'shear_modulus_gv': 13.82,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-27f8ee313e77474b',\n",
       "  'search': '-Be-Ca-W'},\n",
       " {'jid': 'JVASP-97570',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'Na2Cr2O7',\n",
       "  'formation_energy_peratom': -2.01742,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.341,\n",
       "  'atoms': {'lattice_mat': [[6.9098665629767275,\n",
       "     0.1286262909266546,\n",
       "     -2.570460645968909],\n",
       "    [-1.9404094646912355, 4.803607055787978, 4.676294800029834],\n",
       "    [2.00291479304321, -4.798810132987134, 4.609377888841407]],\n",
       "   'coords': [[4.101404309229967, 1.61337824714501, 5.527132356129983],\n",
       "    [2.8709656907700403, -1.4799482471450098, 1.1880776438700111],\n",
       "    [2.708332695332781, -2.251182428710574, 4.9407284725858815],\n",
       "    [4.264037304667223, 2.384612428710573, 1.7744815274141152],\n",
       "    [1.5222859408784246, -0.18348982600538336, 7.353172380123089],\n",
       "    [5.450084059121571, 0.3169198260053879, -0.6379623801230865],\n",
       "    [5.586347412967617, -0.611777052270873, 3.443002011875976],\n",
       "    [1.3860225870323777, 0.7452070522708776, 3.272207988124026],\n",
       "    [1.822636243841199, -0.8315574902062588, 3.295823594378163],\n",
       "    [5.149733756158802, 0.964987490206265, 3.4193864056218364],\n",
       "    [2.0438812243861397, 1.4285509628490833, 1.9490737719882147],\n",
       "    [4.9284887756138485, -1.295120962849083, 4.766136228011791],\n",
       "    [1.8783375559341173, 1.511587504492227, 4.620132973507053],\n",
       "    [5.094032444065872, -1.3781575044922265, 2.0950770264929606],\n",
       "    [3.079157428937329, -3.4233299851261605, 2.9082561414283545],\n",
       "    [-0.6579203320011232, 3.7593378506527384, 4.129918875192226],\n",
       "    [3.8932125710626506, 3.5567599851262015, 3.806953858571676],\n",
       "    [0.43119101335566973, -0.8852807643824055, 6.124920067712315],\n",
       "    [3.96621782151746, 0.48797050093693317, 0.005269900155831787],\n",
       "    [3.0061521784825427, -0.3545405009369392, 6.709940099844166],\n",
       "    [7.630290332001117, -3.625907850652732, 2.585291124807768],\n",
       "    [-0.3686910133556754, 0.8900807643824145, 3.1607499322876853]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.373609, 6.979079, 6.948857],\n",
       "   'angles': [96.3731, 88.463, 118.8239],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.04679,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '2534',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97570.xml target='_blank' >JVASP-97570</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 2.796,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-743627',\n",
       "  'search': '-Cr-Na-O'},\n",
       " {'jid': 'JVASP-64983',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BeCu4W',\n",
       "  'formation_energy_peratom': 0.39528,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 3.3545069772098484, 3.3545069772098484],\n",
       "    [3.3545069772098484, 0.0, 3.3545069772098484],\n",
       "    [3.3545069772098484, 3.3545069772098484, 0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.514688542577961, 2.514688542577961, 2.514688542577961],\n",
       "    [4.194331457422016, 2.514688542577961, 4.194331457422016],\n",
       "    [4.194331457422016, 4.194331457422016, 2.514688542577961],\n",
       "    [2.514688542577961, 4.194331457422016, 4.194331457422016],\n",
       "    [5.031765, 5.031765, 5.031765]],\n",
       "   'elements': ['Be', 'Cu', 'Cu', 'Cu', 'Cu', 'W'],\n",
       "   'abc': [4.743994, 4.743994, 4.743994],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.351,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[209.8, 137.6, 137.6, -0.0, 0.0, -0.0],\n",
       "   [137.6, 209.8, 137.6, 0.0, -0.0, -0.0],\n",
       "   [137.6, 137.6, 209.8, 0.0, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 66.2, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 66.2, 0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, 0.0, 66.2]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 950,\n",
       "  'optb88vdw_total_energy': -1.29446,\n",
       "  'epsx': 139.3892,\n",
       "  'epsy': 139.3892,\n",
       "  'epsz': 139.3892,\n",
       "  'mepsx': 206.0411,\n",
       "  'mepsy': 206.0195,\n",
       "  'mepsz': 206.0335,\n",
       "  'modes': [-46.68,\n",
       "   -39.53,\n",
       "   -1.13,\n",
       "   71.46,\n",
       "   95.62,\n",
       "   100.08,\n",
       "   129.44,\n",
       "   136.56,\n",
       "   136.89,\n",
       "   143.82,\n",
       "   148.22,\n",
       "   166.23,\n",
       "   188.05,\n",
       "   191.78,\n",
       "   206.39,\n",
       "   240.19,\n",
       "   285.57,\n",
       "   335.98,\n",
       "   337.56,\n",
       "   403.26],\n",
       "  'magmom_outcar': 1.305,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.5245,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64983.xml target='_blank' >JVASP-64983</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.833,\n",
       "  'poisson': 0.35,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64983.zip,https://ndownloader.figshare.com/files/23079032',\n",
       "   'OPT-LOPTICS,JVASP-64983.zip,https://ndownloader.figshare.com/files/24890171',\n",
       "   'OPT-Bandst,JVASP-64983.zip,https://ndownloader.figshare.com/files/23976143',\n",
       "   'TBMBJ,JVASP-64983.zip,https://ndownloader.figshare.com/files/23686880',\n",
       "   'DFT-SCF,JVASP-64983.zip,https://ndownloader.figshare.com/files/23489555'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 161.67,\n",
       "  'shear_modulus_gv': 54.16,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-dbb3593fa38e6dae',\n",
       "  'search': '-Be-Cu-W'},\n",
       " {'jid': 'JVASP-98036',\n",
       "  'spg_number': '65',\n",
       "  'spg_symbol': 'Cmmm',\n",
       "  'formula': 'Ce3Si8Ni2',\n",
       "  'formation_energy_peratom': -0.56642,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.086274992215878, 0.0, -0.6431100328642775],\n",
       "    [0.0, 4.238032006312546, 0.0],\n",
       "    [-0.0282579280071624, 0.0, 13.1239578032604]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.7997107493431255, 2.119015, 4.485685858275539],\n",
       "    [1.2582992506568744, 2.119015, 7.995164141724465],\n",
       "    [2.4272344776831627, 0.0, 2.1189921017495745],\n",
       "    [1.6307755223168374, 0.0, 10.361857898250426],\n",
       "    [3.1550299850628765, 0.0, 6.743364485425136],\n",
       "    [0.9029800149371238, 0.0, 5.737485514574866],\n",
       "    [3.6669624789610054, 2.119015, 9.996155412674769],\n",
       "    [0.39104752103899415, 2.119015, 2.484694587325233],\n",
       "    [2.2274311154654693, 2.119015, 0.8494525206460211],\n",
       "    [1.830578884534528, 2.119015, 11.63139747935398],\n",
       "    [3.5199810923720127, 0.0, 9.062243894327313],\n",
       "    [0.5380289076279875, 0.0, 3.4186061056726875]],\n",
       "   'elements': ['Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Ni',\n",
       "    'Ni'],\n",
       "   'abc': [4.136568, 4.23803, 13.12399],\n",
       "   'angles': [90.0, 99.0674, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.565,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.01407,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.3840000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '16497',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.044,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98036.xml target='_blank' >JVASP-98036</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '65',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.572,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 13,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-504613',\n",
       "  'search': '-Ce-Ni-Si'},\n",
       " {'jid': 'JVASP-98088',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'SrV4Bi6O20',\n",
       "  'formation_energy_peratom': -2.12573,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.644,\n",
       "  'atoms': {'lattice_mat': [[7.122315103973059,\n",
       "     -0.0034602361035171,\n",
       "     -0.5559059649791743],\n",
       "    [-3.1663175310526412, 6.968572165853646, -2.227567601052366],\n",
       "    [-0.0601350169140834, -0.0176237280550205, 9.333970728335292]],\n",
       "   'coords': [[-1.58316, 3.484285, -1.113785],\n",
       "    [-2.1305750639594483, 5.392248721401903, 5.298802258176189],\n",
       "    [4.2808906666028355, 0.6957689309783973, 6.300919974892828],\n",
       "    [6.026435063959446, 1.5552412785980976, 1.2516877418238204],\n",
       "    [-0.3850306666028355, 6.2517210690216025, 0.24957002510717244],\n",
       "    [1.7674977026145247, 4.887747836429915, 6.677703371637278],\n",
       "    [0.6454797964794889, 1.48469977374206, 5.6631378005755],\n",
       "    [3.250380203520518, 5.462790226257935, 0.8873521994245006],\n",
       "    [2.1283622973854786, 2.059742163570083, -0.1272133716372745],\n",
       "    [3.4800664869672913, 2.570626427168518, 3.362787987900094],\n",
       "    [0.4157935130327013, 4.376863572831483, 3.1877020120999133],\n",
       "    [-1.5514737914999115, 5.145779898051412, 0.8987250476649501],\n",
       "    [1.7296454614178414, 6.031217208615685, 4.126154185593125],\n",
       "    [4.04057644200058, 4.608740649585953, 5.963761535716425],\n",
       "    [0.9387138074633498, 2.87686187376629, 7.2950007175189056],\n",
       "    [2.851818701223241, 0.7943456635179577, 5.331651766171087],\n",
       "    [2.9571461925366513, 4.070628126233709, -0.7445107175189059],\n",
       "    [-0.5050658489220357, 4.784884808712373, 5.398794634275257],\n",
       "    [1.6910322816180663, 3.2746845680604446, 4.635551241799913],\n",
       "    [2.2048277183819316, 3.6728054319395556, 1.9149387582000865],\n",
       "    [4.461548276466736, 4.858610371362166, 3.1809627886424567],\n",
       "    [3.948483273096275, 1.30568581151368, 7.866351493954946],\n",
       "    [-0.052623273096274015, 5.6418041884863195, -1.3158614939549398],\n",
       "    [-0.5656882764667367, 2.088879628637832, 3.369527211357544],\n",
       "    [0.9841110968772074, 0.15430277460388825, 7.640355413182041],\n",
       "    [2.1662145385821603, 0.9162727913843127, 2.4243358144068767],\n",
       "    [4.400925848922037, 2.162605191287624, 1.1516953657247484],\n",
       "    [1.0440412987767551, 6.153144336482042, 1.218838233828915],\n",
       "    [2.9117489031227928, 6.793187225396113, -1.0898654131820404],\n",
       "    [5.44733379149991, 1.8017101019485866, 5.651764952335058],\n",
       "    [-0.14471644200057585, 2.338749350414042, 0.5867284642835857]],\n",
       "   'elements': ['Sr',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.143983, 7.971739, 9.33418],\n",
       "   'angles': [106.1718, 94.8321, 112.0038],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.15171,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '150447',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98088.xml target='_blank' >JVASP-98088</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 6.695,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 31,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-565761',\n",
       "  'search': '-Bi-O-Sr-V'},\n",
       " {'jid': 'JVASP-22587',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RbVF3',\n",
       "  'formation_energy_peratom': -2.55295,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.135686016799326, 0.0, -0.0],\n",
       "    [0.0, 4.135686016799326, -0.0],\n",
       "    [0.0, 0.0, 4.135686016799326]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.067845, 2.067845, 2.067845],\n",
       "    [0.0, 2.067845, 2.067845],\n",
       "    [2.067845, 0.0, 2.067845],\n",
       "    [2.067845, 2.067845, 0.0]],\n",
       "   'elements': ['Rb', 'V', 'F', 'F', 'F'],\n",
       "   'abc': [4.13569, 4.13569, 4.13569],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[141.9, 53.2, 53.2, 0.0, 0.0, 0.0],\n",
       "   [53.2, 141.9, 53.2, 0.0, -0.0, -0.0],\n",
       "   [53.2, 53.2, 141.9, 0.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 30.5, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 30.5, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 0.0, 30.5]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -3.34595,\n",
       "  'epsx': 22.567,\n",
       "  'epsy': 22.567,\n",
       "  'epsz': 22.567,\n",
       "  'mepsx': 66.0515,\n",
       "  'mepsy': 62.7709,\n",
       "  'mepsz': 62.2303,\n",
       "  'modes': [-0.11, -0.11, -0.11, 127.32, 222.04, 267.0, 457.67],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 79.367,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '28146',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 41.96,\n",
       "  'p-Seebeck': 41.36,\n",
       "  'n-powerfact': 1735.95,\n",
       "  'p-powerfact': 1699.4800000000002,\n",
       "  'ncond': 985831.18,\n",
       "  'pcond': 993480.0100000001,\n",
       "  'nkappa': 1297222900000000.2,\n",
       "  'pkappa': 1302842799999999.8,\n",
       "  'ehull': 0.2732,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['V',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0'],\n",
       "   ['F',\n",
       "    'c',\n",
       "    '79.367',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-39.683',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-39.683']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22587.xml target='_blank' >JVASP-22587</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.54,\n",
       "  'poisson': 0.31,\n",
       "  'raw_files': ['FD-ELAST,JVASP-22587.zip,https://ndownloader.figshare.com/files/23038334',\n",
       "   'OPT-LOPTICS,JVASP-22587.zip,https://ndownloader.figshare.com/files/24279509',\n",
       "   'OPT-Bandst,JVASP-22587.zip,https://ndownloader.figshare.com/files/23837297',\n",
       "   'TBMBJ,JVASP-22587.zip,https://ndownloader.figshare.com/files/23620592',\n",
       "   'DFT-SCF,JVASP-22587.zip,https://ndownloader.figshare.com/files/23286311'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 82.77,\n",
       "  'shear_modulus_gv': 36.04,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-556424',\n",
       "  'search': '-F-Rb-V'},\n",
       " {'jid': 'JVASP-89957',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'Sr2Ti2As2OF2',\n",
       "  'formation_energy_peratom': -2.53538,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.053854225871974, -1e-16, 2.3816575e-09],\n",
       "    [-1e-16, 4.053854225871974, 2.3816575e-09],\n",
       "    [-2.026927606411598, -2.026927606411598, 9.748717142829909]],\n",
       "   'coords': [[-3.23408598248081e-06,\n",
       "     -3.23408598248081e-06,\n",
       "     6.305639770345544],\n",
       "    [2.026923234085982, 2.026923234085982, 3.443080229654457],\n",
       "    [0.0, 2.026925, 0.0],\n",
       "    [2.026925, 0.0, 0.0],\n",
       "    [2.026918900474987, 2.026918900474987, 7.940527733170076],\n",
       "    [1.0995250134890438e-06, 1.0995250134890438e-06, 1.8081922668299233],\n",
       "    [2.026925, 2.026925, 0.0],\n",
       "    [2.0269224999999995, -2.5000000001274003e-06, 4.87436],\n",
       "    [-2.5000000001274003e-06, 2.0269224999999995, 4.87436]],\n",
       "   'elements': ['Sr', 'Sr', 'Ti', 'Ti', 'As', 'As', 'O', 'F', 'F'],\n",
       "   'abc': [4.05385, 4.05385, 10.161419],\n",
       "   'angles': [101.5062, 101.5062, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -4.49947,\n",
       "  'epsx': 96.6479,\n",
       "  'epsy': 96.6479,\n",
       "  'epsz': 8.1302,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89957.xml target='_blank' >JVASP-89957</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.921,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079747',\n",
       "  'search': '-As-F-O-Sr-Ti'},\n",
       " {'jid': 'JVASP-18912',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'YMg',\n",
       "  'formation_energy_peratom': -0.10473,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.7783473697247287, -0.0, 0.0],\n",
       "    [-0.0, 3.7783473697247287, -0.0],\n",
       "    [-0.0, -0.0, 3.7783473697247287]],\n",
       "   'coords': [[0.0, 0.0, 0.0], [1.889175, 1.889175, 1.889175]],\n",
       "   'elements': ['Y', 'Mg'],\n",
       "   'abc': [3.77835, 3.77835, 3.77835],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[56.0, 36.4, 36.4, 0.0, -0.0, -0.0],\n",
       "   [36.4, 56.0, 36.4, 0.0, 0.0, 0.0],\n",
       "   [36.4, 36.4, 56.0, -0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, 40.9, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 40.9, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 0.0, 40.9]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -1.47524,\n",
       "  'epsx': 63.6058,\n",
       "  'epsy': 63.6058,\n",
       "  'epsz': 63.6058,\n",
       "  'mepsx': 50.2216,\n",
       "  'mepsy': 50.2216,\n",
       "  'mepsz': 50.2216,\n",
       "  'modes': [-0.1, 220.49],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.0,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '642913,161738,163698,642904,104889,642906,642907,104890',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -5.419999999999999,\n",
       "  'p-Seebeck': -6.02,\n",
       "  'n-powerfact': 73.05,\n",
       "  'p-powerfact': 89.88,\n",
       "  'ncond': 2486032.9,\n",
       "  'pcond': 2481005.1,\n",
       "  'nkappa': 3272226100000000.0,\n",
       "  'pkappa': 3277571700000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Y',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['Mg',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-18912.xml target='_blank' >JVASP-18912</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.485,\n",
       "  'poisson': 0.27,\n",
       "  'raw_files': ['FD-ELAST,JVASP-18912.zip,https://ndownloader.figshare.com/files/23070923',\n",
       "   'FD-ELAST,JVASP-18912.zip,https://ndownloader.figshare.com/files/23038691',\n",
       "   'OPT-LOPTICS,JVASP-18912.zip,https://ndownloader.figshare.com/files/24257852',\n",
       "   'OPT-Bandst,JVASP-18912.zip,https://ndownloader.figshare.com/files/23833046',\n",
       "   'TBMBJ,JVASP-18912.zip,https://ndownloader.figshare.com/files/23619365',\n",
       "   'DFT-SCF,JVASP-18912.zip,https://ndownloader.figshare.com/files/23266145'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 42.93,\n",
       "  'shear_modulus_gv': 28.46,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-615',\n",
       "  'search': '-Mg-Y'},\n",
       " {'jid': 'JVASP-90428',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'NiN6Cl2',\n",
       "  'formation_energy_peratom': 2.71694,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-3.8661597507471313, -3.8661597507471313, -0.0],\n",
       "    [-3.8661597507471313, -0.0, -3.8661597507471313],\n",
       "    [-0.0, -3.8661597507471313, -3.8661597507471313]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [-3.86616, -3.86616, -1.8443256367930885],\n",
       "    [-3.86616, -5.887994363206911, -3.86616],\n",
       "    [-5.887994363206911, -3.86616, -3.86616],\n",
       "    [-3.86616, -3.86616, -5.887994363206911],\n",
       "    [-3.86616, -1.8443256367930885, -3.86616],\n",
       "    [-1.8443256367930885, -3.86616, -3.86616],\n",
       "    [-1.93308, -1.93308, -1.93308],\n",
       "    [-5.799239999999999, -5.799239999999999, -5.799239999999999]],\n",
       "   'elements': ['Ni', 'N', 'N', 'N', 'N', 'N', 'N', 'Cl', 'Cl'],\n",
       "   'abc': [5.467576, 5.467576, 5.467576],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.996,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1000,\n",
       "  'optb88vdw_total_energy': -2.04017,\n",
       "  'epsx': 254.7265,\n",
       "  'epsy': 254.7265,\n",
       "  'epsz': 254.7265,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 5.705999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 2.9354,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90428.xml target='_blank' >JVASP-90428</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.069,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1084748',\n",
       "  'search': '-Cl-N-Ni'},\n",
       " {'jid': 'JVASP-48091',\n",
       "  'spg_number': '31',\n",
       "  'spg_symbol': 'Pmn2_1',\n",
       "  'formula': 'MnOF',\n",
       "  'formation_energy_peratom': -2.10085,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.7125475852854875, -0.0003633230494489],\n",
       "    [3.0369386102763194, 0.0, 0.0],\n",
       "    [0.0, -0.0014338344030507, -14.030641550405692]],\n",
       "   'coords': [[0.0, 0.14293926106366275, -0.011458967080077024],\n",
       "    [0.0, 4.212376174691325, -9.382461453719484],\n",
       "    [0.0, 0.19667845407743104, -4.672841896096955],\n",
       "    [1.51847, 2.157954910758449, -11.688404398313166],\n",
       "    [1.51847, 2.2126126715609034, -7.02692270890841],\n",
       "    [1.51847, 2.8552356160711967, -2.366962421598933],\n",
       "    [1.51847, 0.9203713369868731, -13.10265983874741],\n",
       "    [0.0, 1.433966603918448, -6.087318730620745],\n",
       "    [0.0, 3.0324129624787006, -7.950040370866053],\n",
       "    [0.0, 3.620559924974499, -3.2432373308134896],\n",
       "    [1.51847, 4.035495138128385, -0.9347792294109439],\n",
       "    [1.51847, 3.4469068055778247, -10.258651610616345],\n",
       "    [1.51847, 3.8782827701093763, -5.553952079820735],\n",
       "    [0.0, 3.1887016846606886, -12.569392324231478],\n",
       "    [0.0, 1.0891424878944038, -10.727625073374536],\n",
       "    [0.0, 1.7742080616003402, -1.4796276543604405],\n",
       "    [1.51847, 0.580998845324064, -8.494912157928152],\n",
       "    [1.51847, 1.2656762915534332, -3.7122377228524983]],\n",
       "   'elements': ['Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.71255, 3.03694, 14.03064],\n",
       "   'angles': [90.0, 90.0015, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -4.98443,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 23.076000000000004,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -5.98,\n",
       "  'p-Seebeck': -8.62,\n",
       "  'n-powerfact': 39.47,\n",
       "  'p-powerfact': 54.81333333333333,\n",
       "  'ncond': 327224.38666666666,\n",
       "  'pcond': 325860.7933333333,\n",
       "  'nkappa': 376366232666666.7,\n",
       "  'pkappa': 373989298666666.7,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48091.xml target='_blank' >JVASP-48091</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '31',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.462,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-48091.zip,https://ndownloader.figshare.com/files/23430317'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763268',\n",
       "  'search': '-F-Mn-O'},\n",
       " {'jid': 'JVASP-29104',\n",
       "  'spg_number': '156',\n",
       "  'spg_symbol': 'P3m1',\n",
       "  'formula': 'Te6Mo3WSe2',\n",
       "  'formation_energy_peratom': -0.27116,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.451,\n",
       "  'atoms': {'lattice_mat': [[3.5024581762132247, 0.0, 0.0],\n",
       "    [-1.7512290881066124, 3.033216241950848, 5.62881221891e-05],\n",
       "    [0.0, 0.0005983784119172, 37.37918817807984]],\n",
       "   'coords': [[-1.7512299957982277e-06, 2.022588768615191, 12.376904715168292],\n",
       "    [1.7512300000000014, 1.0116673814738777, 1.5099636635961646],\n",
       "    [1.7512317512300086, 1.0111697347486688, 15.898077902849774],\n",
       "    [1.7512317512300104, 1.0116319079199279, 5.181239053964237],\n",
       "    [1.7512335024600019, 1.0110997264383632, 19.570809666748566],\n",
       "    [-3.50246000381435e-06, 2.0226302150649937, 8.703486292219111],\n",
       "    [-1.2358156883817495e-14, 2.0227311645211925, 3.343885846623577],\n",
       "    [-1.2437757239579036e-14, 2.022210268592215, 17.734901998203263],\n",
       "    [1.7512317512299977, 1.0115255888083063, 10.540135776615871],\n",
       "    [1.751228248770007, 1.01086764452649, 24.559024306858795],\n",
       "    [1.0970395041384956e-16, 2.021858923553122, 26.180457878519228],\n",
       "    [-3.5024599912228215e-06, 2.0220469583576457, 22.93485843200353]],\n",
       "   'elements': ['Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'W',\n",
       "    'Se',\n",
       "    'Se'],\n",
       "   'abc': [3.50246, 3.502461, 37.37919],\n",
       "   'angles': [89.9982, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.00821,\n",
       "  'epsx': 15.1611,\n",
       "  'epsy': 15.1612,\n",
       "  'epsz': 9.2249,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0796,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-29104.xml target='_blank' >JVASP-29104</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '156',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.834,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-29104.zip,https://ndownloader.figshare.com/files/24282083',\n",
       "   'OPT-Bandst,JVASP-29104.zip,https://ndownloader.figshare.com/files/23869616',\n",
       "   'TBMBJ,JVASP-29104.zip,https://ndownloader.figshare.com/files/23627426',\n",
       "   'DFT-SCF,JVASP-29104.zip,https://ndownloader.figshare.com/files/23314658'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1030327',\n",
       "  'search': '-Mo-Se-Te-W'},\n",
       " {'jid': 'JVASP-64427',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MgBi',\n",
       "  'formation_energy_peratom': 0.131,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.111267077083696, 5.111267077083696],\n",
       "    [5.111267077083696, -0.0, 5.111267077083696],\n",
       "    [5.111267077083696, 5.111267077083696, 0.0]],\n",
       "   'coords': [[6.374490339021645, 3.848049660978392, 3.848049660978392],\n",
       "    [6.374490339021645, 6.374490339021645, 6.374490339021645],\n",
       "    [3.848049660978392, 6.374490339021645, 3.848049660978392],\n",
       "    [3.848049660978392, 3.848049660978392, 6.374490339021645],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.555635, 2.555635, 2.555635]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'Bi'],\n",
       "   'abc': [7.228427, 7.228427, 7.228427],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.33655,\n",
       "  'epsx': 128.1568,\n",
       "  'epsy': 128.1568,\n",
       "  'epsz': 128.1568,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6159,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64427.xml target='_blank' >JVASP-64427</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.866,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64427.zip,https://ndownloader.figshare.com/files/24862289',\n",
       "   'OPT-Bandst,JVASP-64427.zip,https://ndownloader.figshare.com/files/23973842',\n",
       "   'DFT-SCF,JVASP-64427.zip,https://ndownloader.figshare.com/files/23473796'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-5a2927c6f1c5763e',\n",
       "  'search': '-Ba-Bi-Mg'},\n",
       " {'jid': 'JVASP-64129',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'KBaZn',\n",
       "  'formation_energy_peratom': 0.3128,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.073481873626613, 4.073481873626613],\n",
       "    [4.073481873626613, 0.0, 4.073481873626613],\n",
       "    [4.073481873626613, 4.073481873626613, -0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [6.11022, 6.11022, 6.11022],\n",
       "    [4.07348, 4.07348, 4.07348]],\n",
       "   'elements': ['K', 'Ba', 'Zn'],\n",
       "   'abc': [5.760771, 5.760771, 5.760771],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 1.53218,\n",
       "  'epsx': 59.2154,\n",
       "  'epsy': 59.2154,\n",
       "  'epsz': 59.2154,\n",
       "  'mepsx': 74.3316,\n",
       "  'mepsy': 74.3126,\n",
       "  'mepsz': 74.3219,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.5168,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64129.xml target='_blank' >JVASP-64129</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.971,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64129.zip,https://ndownloader.figshare.com/files/24861227',\n",
       "   'OPT-Bandst,JVASP-64129.zip,https://ndownloader.figshare.com/files/23977544',\n",
       "   'TBMBJ,JVASP-64129.zip,https://ndownloader.figshare.com/files/23686190',\n",
       "   'DFT-SCF,JVASP-64129.zip,https://ndownloader.figshare.com/files/23472650'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-fc2455ebccfc5c79',\n",
       "  'search': '-Ba-K-Zn'},\n",
       " {'jid': 'JVASP-64090',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MnW',\n",
       "  'formation_energy_peratom': 1.80863,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.804735881572605, 4.804735881572605],\n",
       "    [4.804735881572605, -0.0, 4.804735881572605],\n",
       "    [4.804735881572605, 4.804735881572605, -0.0]],\n",
       "   'coords': [[6.007455588470599, 3.6020292162693903, 3.6020292162693903],\n",
       "    [6.007455588470599, 6.007455588470599, 6.007455588470599],\n",
       "    [3.6020292162693903, 6.007455588470599, 3.6020292162693903],\n",
       "    [3.6020292162693903, 3.6020292162693903, 6.007455588470599],\n",
       "    [2.40237, 2.40237, 2.40237],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mn', 'W'],\n",
       "   'abc': [6.794928, 6.794928, 6.794928],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.239,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.57203,\n",
       "  'epsx': 279.3405,\n",
       "  'epsy': 279.3405,\n",
       "  'epsz': 279.3405,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.964,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.9014,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64090.xml target='_blank' >JVASP-64090</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.899,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64090.zip,https://ndownloader.figshare.com/files/24861044',\n",
       "   'OPT-Bandst,JVASP-64090.zip,https://ndownloader.figshare.com/files/23977262',\n",
       "   'DFT-SCF,JVASP-64090.zip,https://ndownloader.figshare.com/files/23472329'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-da77bbbb7ae0c767',\n",
       "  'search': '-Ba-Mn-W'},\n",
       " {'jid': 'JVASP-64314',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4VSe',\n",
       "  'formation_energy_peratom': 0.53175,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.964711491802463, 4.964711491802463],\n",
       "    [4.964711491802463, 0.0, 4.964711491802463],\n",
       "    [4.964711491802463, 4.964711491802463, -0.0]],\n",
       "   'coords': [[6.1995791670271485, 3.7298408329728883, 3.7298408329728883],\n",
       "    [6.1995791670271485, 6.1995791670271485, 6.1995791670271485],\n",
       "    [3.7298408329728883, 6.1995791670271485, 3.7298408329728883],\n",
       "    [3.7298408329728883, 3.7298408329728883, 6.1995791670271485],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.482355, 2.482355, 2.482355]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'V', 'Se'],\n",
       "   'abc': [7.02116, 7.02116, 7.02116],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.197,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.52703,\n",
       "  'epsx': 150.5496,\n",
       "  'epsy': 150.5496,\n",
       "  'epsz': 150.5496,\n",
       "  'mepsx': 290.4235,\n",
       "  'mepsy': 288.821,\n",
       "  'mepsz': 284.2416,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -3.0340000000000003,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.2624,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64314.xml target='_blank' >JVASP-64314</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.608,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64314.zip,https://ndownloader.figshare.com/files/24861794',\n",
       "   'OPT-Bandst,JVASP-64314.zip,https://ndownloader.figshare.com/files/23978141',\n",
       "   'TBMBJ,JVASP-64314.zip,https://ndownloader.figshare.com/files/23686337',\n",
       "   'DFT-SCF,JVASP-64314.zip,https://ndownloader.figshare.com/files/23473250'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-35391744d6c62872',\n",
       "  'search': '-Ba-Se-V'},\n",
       " {'jid': 'JVASP-63956',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TaIn',\n",
       "  'formation_energy_peratom': 0.92665,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.934960086100301, 4.934960086100301],\n",
       "    [4.934960086100301, 0.0, 4.934960086100301],\n",
       "    [4.934960086100301, 4.934960086100301, 0.0]],\n",
       "   'coords': [[6.170437049387738, 3.6994878855723208, 3.6994878855723208],\n",
       "    [6.170437049387738, 6.170437049387738, 6.170437049387738],\n",
       "    [3.6994878855723208, 6.170437049387738, 3.6994878855723208],\n",
       "    [3.6994878855723208, 3.6994878855723208, 6.170437049387738],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.46748, 2.46748, 2.46748]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ta', 'In'],\n",
       "   'abc': [6.979087, 6.979087, 6.979087],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.562,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.23795,\n",
       "  'epsx': 213.9704,\n",
       "  'epsy': 213.9704,\n",
       "  'epsz': 213.9704,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.9849999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1302,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63956.xml target='_blank' >JVASP-63956</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.838,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63956.zip,https://ndownloader.figshare.com/files/24865463',\n",
       "   'OPT-Bandst,JVASP-63956.zip,https://ndownloader.figshare.com/files/23976401',\n",
       "   'DFT-SCF,JVASP-63956.zip,https://ndownloader.figshare.com/files/23471657'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-489dce3d22c92c97',\n",
       "  'search': '-Ba-In-Ta'},\n",
       " {'jid': 'JVASP-107735',\n",
       "  'spg_number': '10',\n",
       "  'spg_symbol': 'P2/m',\n",
       "  'formula': 'TiCrAgS4',\n",
       "  'formation_energy_peratom': -0.90342,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.4749637103292668, 0.0, 2e-16],\n",
       "    [9e-16, 5.918773672623512, 0.1763623715400109],\n",
       "    [-0.0, 0.0288956319398151, 6.44992765847475]],\n",
       "   'coords': [[1.73748, 2.9738350000000002, 3.313145],\n",
       "    [0.0, 0.01445, 3.224965],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 1.961151814438657, 4.688119354801745],\n",
       "    [1.73748, 4.926411146633611, 4.748270094942536],\n",
       "    [1.73748, 1.0212588533663893, 1.8780199050574666],\n",
       "    [0.0, 3.9865181855613416, 1.9381706451982563]],\n",
       "   'elements': ['Ti', 'Cr', 'Ag', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [3.47496, 5.921397, 6.449995],\n",
       "   'angles': [88.0366, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.927,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.92101,\n",
       "  'epsx': 24.026,\n",
       "  'epsy': 21.7069,\n",
       "  'epsz': 16.3434,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.728,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0141,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107735.xml target='_blank' >JVASP-107735</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '10',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.206,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 7,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1216979',\n",
       "  'search': '-Ag-Cr-S-Ti'},\n",
       " {'jid': 'JVASP-64861',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4NbBi',\n",
       "  'formation_energy_peratom': 0.65832,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.981020994615496, 4.981020994615496],\n",
       "    [4.981020994615496, 0.0, 4.981020994615496],\n",
       "    [4.981020994615496, 4.981020994615496, -0.0]],\n",
       "   'coords': [[6.221058265300635, 3.740981734699331, 3.740981734699331],\n",
       "    [6.221058265300635, 6.221058265300635, 6.221058265300635],\n",
       "    [3.740981734699331, 6.221058265300635, 3.740981734699331],\n",
       "    [3.740981734699331, 3.740981734699331, 6.221058265300635],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.49051, 2.49051, 2.49051]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Nb', 'Bi'],\n",
       "   'abc': [7.044226, 7.044226, 7.044226],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.916,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.54389,\n",
       "  'epsx': 217.7491,\n",
       "  'epsy': 217.7491,\n",
       "  'epsz': 217.7491,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.657,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0927,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64861.xml target='_blank' >JVASP-64861</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.719,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64861.zip,https://ndownloader.figshare.com/files/24863558',\n",
       "   'OPT-Bandst,JVASP-64861.zip,https://ndownloader.figshare.com/files/23975342',\n",
       "   'TBMBJ,JVASP-64861.zip,https://ndownloader.figshare.com/files/23686763',\n",
       "   'DFT-SCF,JVASP-64861.zip,https://ndownloader.figshare.com/files/23489030'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-f927853acbe4cdb6',\n",
       "  'search': '-Ba-Bi-Nb'},\n",
       " {'jid': 'JVASP-64780',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CaSn',\n",
       "  'formation_energy_peratom': 0.16814,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.160847896472875, 5.160847896472875],\n",
       "    [5.160847896472875, 0.0, 5.160847896472875],\n",
       "    [5.160847896472875, 5.160847896472875, 0.0]],\n",
       "   'coords': [[6.471034298298129, 3.850670862551857, 3.850670862551857],\n",
       "    [6.471034298298129, 6.471034298298129, 6.471034298298129],\n",
       "    [3.850670862551857, 6.471034298298129, 3.8506708625518566],\n",
       "    [3.8506708625518566, 3.8506708625518566, 6.471034298298129],\n",
       "    [2.580425, 2.580425, 2.580425],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ca', 'Sn'],\n",
       "   'abc': [7.298544, 7.298544, 7.298544],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.38878,\n",
       "  'epsx': 119.6154,\n",
       "  'epsy': 119.6154,\n",
       "  'epsz': 119.6154,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.5621,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64780.xml target='_blank' >JVASP-64780</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.277,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64780.zip,https://ndownloader.figshare.com/files/24863333',\n",
       "   'OPT-Bandst,JVASP-64780.zip,https://ndownloader.figshare.com/files/23975081',\n",
       "   'DFT-SCF,JVASP-64780.zip,https://ndownloader.figshare.com/files/23488790'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-dfb538f160f33c79',\n",
       "  'search': '-Ba-Ca-Sn'},\n",
       " {'jid': 'JVASP-98798',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'KMoP2O8',\n",
       "  'formation_energy_peratom': -2.27198,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.902,\n",
       "  'atoms': {'lattice_mat': [[5.084428161933112, 0.040887495187675, 0.0],\n",
       "    [-0.126359744413656, 11.402292041598017, 0.0],\n",
       "    [0.0, 0.0, 11.761724045357502]],\n",
       "   'coords': [[3.6411808856069636, 0.7272629070554243, 7.449676515201805],\n",
       "    [3.9222841143930367, 5.035217092944576, 1.568816515201802],\n",
       "    [1.3168891143930403, 10.715917092944569, 4.3120434847982],\n",
       "    [1.0357858856069617, 6.407962907055433, 10.192903484798196],\n",
       "    [3.6646514966804626, 9.527363101117526, 10.331505189954887],\n",
       "    [3.7724535033195377, 7.637406898882475, 4.450645189954884],\n",
       "    [1.2934185033195351, 1.915816898882477, 1.4302148100451169],\n",
       "    [1.1856164966804628, 3.8057731011175213, 7.311074810045112],\n",
       "    [1.184915361536125, 9.823650723934117, 0.7178911975448514],\n",
       "    [3.7903103615361267, 4.1429507239341, 5.162968802455152],\n",
       "    [3.7731546384638737, 1.6195292760658977, 11.043828802455142],\n",
       "    [1.1677596384638762, 7.300229276065884, 6.598751197544858],\n",
       "    [1.2623473574336688, 7.328548370884291, 2.267746214138535],\n",
       "    [3.867742357433664, 1.6478483708842904, 3.6131137858614615],\n",
       "    [3.6957226425663365, 4.11463162911571, 9.49397378586138],\n",
       "    [1.0903276425663344, 9.79533162911571, 8.14860621413862],\n",
       "    [4.769049771923518, 7.5010278197930536, 6.217545602054745],\n",
       "    [2.2900147719235138, 1.7794378197931375, 11.425034397945256],\n",
       "    [0.18902022807648672, 3.9421521802068638, 5.544174397945262],\n",
       "    [3.903221777444405, 4.883757460647864, 10.751160552493385],\n",
       "    [3.660243222555595, 0.8787225393521351, 4.8703005524933705],\n",
       "    [1.0548482225555962, 6.559422539352132, 1.0105594475066215],\n",
       "    [3.415346773717572, 7.881809780113412, 10.068496012977592],\n",
       "    [4.0217582262824285, 9.28296021988659, 4.187636012977598],\n",
       "    [1.5427232262824284, 3.5613702198865913, 1.693223987022401],\n",
       "    [0.9363117737175737, 2.1602197801134113, 7.574083987022408],\n",
       "    [2.0441111620678383, 10.177691170145888, 9.298790350885849],\n",
       "    [0.3085638379321629, 6.946188829854114, 3.4179303508858467],\n",
       "    [2.668055228076483, 9.663742180206947, 0.3366856020547395],\n",
       "    [1.2978267774444059, 10.56445746064787, 6.891419447506616],\n",
       "    [1.3724951659313858, 8.195301270174731, 7.932242355373383],\n",
       "    [2.900378866244182, 3.5443965534656985, 6.258947638663987],\n",
       "    [3.5855748340686158, 3.247878729825276, 3.8294776446266097],\n",
       "    [3.977890165931385, 2.514601270174727, 9.710337644626618],\n",
       "    [2.227634650964475, 4.179011669514383, 9.007596081104781],\n",
       "    [0.2514003490355244, 1.5425783304856233, 3.1267360811047884],\n",
       "    [2.7304353490355258, 7.264168330485619, 2.7541239188952154],\n",
       "    [4.706669650964474, 9.900601669514382, 8.63498391889522],\n",
       "    [2.9139588379321597, 1.2654888298541176, 2.4629296491141517],\n",
       "    [4.663086133755818, 2.2180834465343064, 0.37808763866399386],\n",
       "    [2.0576911337558217, 7.898783446534314, 5.502772361336006],\n",
       "    [0.2949838662441772, 9.225096553465686, 11.383632361336014],\n",
       "    [1.5391316771892374, 5.909977675945494, 7.042840385521676],\n",
       "    [0.8135433228107641, 11.213902324054507, 1.1619803855216775],\n",
       "    [3.418938322810763, 5.533202324054515, 4.7188796144783245],\n",
       "    [4.144526677189237, 0.2292776759454908, 10.599739614478324],\n",
       "    [0.9801798340686159, 8.92857872982527, 2.051382355373392],\n",
       "    [4.649506162067841, 4.496991170145879, 8.343789649114152]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.084594, 11.40299, 11.76172],\n",
       "   'angles': [90.0, 90.0, 90.1742],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.999,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.63225,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.716,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '72362',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98798.xml target='_blank' >JVASP-98798</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.165,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 48,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-562575',\n",
       "  'search': '-K-Mo-O-P'},\n",
       " {'jid': 'JVASP-64512',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4HgSb',\n",
       "  'formation_energy_peratom': 0.09779,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.998320513899748, 4.998320513899748],\n",
       "    [4.998320513899748, 0.0, 4.998320513899748],\n",
       "    [4.998320513899748, 4.998320513899748, -0.0]],\n",
       "   'coords': [[6.261466676691432, 3.735168324988541, 3.735168324988541],\n",
       "    [6.261466676691432, 6.261466676691432, 6.261466676691432],\n",
       "    [3.735168324988541, 6.261466676691432, 3.735168324988541],\n",
       "    [3.735168324988541, 3.735168324988541, 6.261466676691432],\n",
       "    [2.49916, 2.49916, 2.49916],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Hg', 'Sb'],\n",
       "   'abc': [7.068692, 7.068692, 7.068692],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.33139,\n",
       "  'epsx': 138.3067,\n",
       "  'epsy': 138.3067,\n",
       "  'epsz': 138.3067,\n",
       "  'mepsx': 395.1207,\n",
       "  'mepsy': 396.7969,\n",
       "  'mepsz': 394.2,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.75,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64512.xml target='_blank' >JVASP-64512</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.796,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64512.zip,https://ndownloader.figshare.com/files/24862466',\n",
       "   'OPT-Bandst,JVASP-64512.zip,https://ndownloader.figshare.com/files/23974094',\n",
       "   'TBMBJ,JVASP-64512.zip,https://ndownloader.figshare.com/files/23686514',\n",
       "   'DFT-SCF,JVASP-64512.zip,https://ndownloader.figshare.com/files/23474030'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-82c2708b3b065b21',\n",
       "  'search': '-Ba-Hg-Sb'},\n",
       " {'jid': 'JVASP-53301',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'UNiSn',\n",
       "  'formation_energy_peratom': 0.5848,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.083861110422885,\n",
       "     4.34878347224e-05,\n",
       "     2.3578318530515103],\n",
       "    [1.3613046116320475, 3.8503193318977345, 2.3578708317569745],\n",
       "    [-8.067420305e-07, 4.7987817797e-05, 4.715663820540458]],\n",
       "   'coords': [[2.7225795053106734, 1.9252027745430629, 4.71567988606451],\n",
       "    [5.445145831558831, 3.8504054129724405, 9.431344907015536],\n",
       "    [1.3613060244305017, 0.9626131628045138, 2.357857564789964]],\n",
       "   'elements': ['U', 'Ni', 'Sn'],\n",
       "   'abc': [4.715642, 4.715682, 4.71566],\n",
       "   'angles': [59.999, 59.9999, 59.9993],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.012,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[52.6, 87.9, 87.9, 0.0, 0.0, 0.0],\n",
       "   [87.9, 52.6, 87.9, 0.0, 0.0, -0.0],\n",
       "   [87.9, 87.9, 52.6, -0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, -45.1, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, -45.1, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, -0.0, -45.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -2.70985,\n",
       "  'epsx': 87.6578,\n",
       "  'epsy': 87.6585,\n",
       "  'epsz': 87.6547,\n",
       "  'mepsx': 155.2028,\n",
       "  'mepsy': 155.2016,\n",
       "  'mepsz': 155.2125,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.837,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '646795',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8474,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-53301.xml target='_blank' >JVASP-53301</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.303,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['FD-ELAST,JVASP-53301.zip,https://ndownloader.figshare.com/files/23067206',\n",
       "   'OPT-LOPTICS,JVASP-53301.zip,https://ndownloader.figshare.com/files/24838520',\n",
       "   'OPT-Bandst,JVASP-53301.zip,https://ndownloader.figshare.com/files/23968613',\n",
       "   'TBMBJ,JVASP-53301.zip,https://ndownloader.figshare.com/files/23666570'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-672385',\n",
       "  'search': '-Ni-Sn-U'},\n",
       " {'jid': 'JVASP-64184',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CdSe',\n",
       "  'formation_energy_peratom': 0.0668,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.997938104698138, 4.997938104698138],\n",
       "    [4.997938104698138, 0.0, 4.997938104698138],\n",
       "    [4.997938104698138, 4.997938104698138, 0.0]],\n",
       "   'coords': [[6.260197797484207, 3.735677204575841, 3.735677204575841],\n",
       "    [6.260197797484207, 6.260197797484207, 6.260197797484207],\n",
       "    [3.735677204575841, 6.260197797484207, 3.735677204575841],\n",
       "    [3.735677204575841, 3.735677204575841, 6.260197797484207],\n",
       "    [2.49897, 2.49897, 2.49897],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Cd', 'Se'],\n",
       "   'abc': [7.068155, 7.068155, 7.068155],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[6.4, 17.1, 17.1, -0.0, -0.0, -0.0],\n",
       "   [17.1, 6.4, 17.1, 0.0, -0.0, 0.0],\n",
       "   [17.1, 17.1, 6.4, 0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.2, -0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, -0.0, -0.2, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, -0.0, -0.2]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.39635,\n",
       "  'epsx': 132.8925,\n",
       "  'epsy': 132.8925,\n",
       "  'epsz': 132.8925,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-74.24,\n",
       "   -63.86,\n",
       "   -62.14,\n",
       "   -61.17,\n",
       "   -59.3,\n",
       "   -55.98,\n",
       "   -48.88,\n",
       "   -20.13,\n",
       "   -1.39,\n",
       "   12.86,\n",
       "   18.55,\n",
       "   19.65,\n",
       "   31.22,\n",
       "   37.81,\n",
       "   43.22,\n",
       "   72.93,\n",
       "   86.78,\n",
       "   108.87,\n",
       "   112.98,\n",
       "   147.96],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9413,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64184.xml target='_blank' >JVASP-64184</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.926,\n",
       "  'poisson': 0.55,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64184.zip,https://ndownloader.figshare.com/files/23078066',\n",
       "   'OPT-LOPTICS,JVASP-64184.zip,https://ndownloader.figshare.com/files/24861416',\n",
       "   'OPT-Bandst,JVASP-64184.zip,https://ndownloader.figshare.com/files/23977835',\n",
       "   'TBMBJ,JVASP-64184.zip,https://ndownloader.figshare.com/files/23686235',\n",
       "   'DFT-SCF,JVASP-64184.zip,https://ndownloader.figshare.com/files/23472830'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 13.53,\n",
       "  'shear_modulus_gv': -2.26,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-0e8889e81808ca60',\n",
       "  'search': '-Ba-Cd-Se'},\n",
       " {'jid': 'JVASP-64945',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'MnBeIr4',\n",
       "  'formation_energy_peratom': 0.76069,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 3.5970766682270954, 3.5970766682270954],\n",
       "    [3.5970766682270954, -0.0, 3.5970766682270954],\n",
       "    [3.5970766682270954, 3.5970766682270954, 0.0]],\n",
       "   'coords': [[5.39562, 5.39562, 5.39562],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.696493540683006, 2.696493540683006, 2.696493540683006],\n",
       "    [4.497662862236978, 2.696493540683006, 4.497662862236978],\n",
       "    [4.497662862236978, 4.497662862236978, 2.696493540683006],\n",
       "    [2.696493540683006, 4.497662862236978, 4.497662862236978]],\n",
       "   'elements': ['Mn', 'Be', 'Ir', 'Ir', 'Ir', 'Ir'],\n",
       "   'abc': [5.087039, 5.087039, 5.087039],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -4.69189,\n",
       "  'epsx': 390.0084,\n",
       "  'epsy': 390.0084,\n",
       "  'epsz': 390.0084,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0001,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64945.xml target='_blank' >JVASP-64945</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 14.857,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64945.zip,https://ndownloader.figshare.com/files/24864260',\n",
       "   'OPT-Bandst,JVASP-64945.zip,https://ndownloader.figshare.com/files/23975864',\n",
       "   'DFT-SCF,JVASP-64945.zip,https://ndownloader.figshare.com/files/23489402'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-8ae4f5f0368a5602',\n",
       "  'search': '-Be-Ir-Mn'},\n",
       " {'jid': 'JVASP-86322',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'LiO',\n",
       "  'formation_energy_peratom': -1.61471,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.147,\n",
       "  'atoms': {'lattice_mat': [[3.126962360474335, -0.0, 0.0],\n",
       "    [-1.5634811802371675, 2.7080285699932416, -0.0],\n",
       "    [0.0, 0.0, 7.638626739917944]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 3.819315],\n",
       "    [-1.5634799849297328e-06, 1.8053542360099912, 1.9096575],\n",
       "    [1.5634815634799852, 0.9026757639900087, 5.7289725],\n",
       "    [-1.5634799849297328e-06, 1.8053542360099912, 4.9518540549661445],\n",
       "    [1.5634815634799852, 0.9026757639900087, 1.1325390549661438],\n",
       "    [1.5634815634799852, 0.9026757639900087, 2.686775945033856],\n",
       "    [-1.5634799849297328e-06, 1.8053542360099912, 6.506090945033856]],\n",
       "   'elements': ['Li', 'Li', 'Li', 'Li', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [3.12696, 3.126963, 7.63863],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.68077,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '25530,180557,152183',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0107,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'a',\n",
       "    '-0.03',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.028',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.058'],\n",
       "   ['Li',\n",
       "    'd',\n",
       "    '0.671',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.669',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-1.34'],\n",
       "   ['O',\n",
       "    'f',\n",
       "    '-154.817',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-154.817',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '309.634']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86322.xml target='_blank' >JVASP-86322</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 2.356,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-86322.zip,https://ndownloader.figshare.com/files/23567252'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-841',\n",
       "  'search': '-Li-O'},\n",
       " {'jid': 'JVASP-14756',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'USb',\n",
       "  'formation_energy_peratom': -0.17167,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.7913124134830722,\n",
       "     1.972638e-10,\n",
       "     2.1889155588013427],\n",
       "    [1.2637704717870448, 3.5744830335089945, 2.188915558801343],\n",
       "    [-7.621689e-10, -5.389348e-10, 4.377830120242916]],\n",
       "   'coords': [[2.52754, 1.78724, 4.377835], [0.0, 0.0, 0.0]],\n",
       "   'elements': ['U', 'Sb'],\n",
       "   'abc': [4.377831, 4.37783, 4.37783],\n",
       "   'angles': [59.9999, 59.9999, 59.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.71,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[197.3, 9.4, 9.4, -0.0, 0.0, 0.0],\n",
       "   [9.4, 197.3, 9.4, -0.0, 0.0, -0.0],\n",
       "   [9.4, 9.4, 197.3, 0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 10.7, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, -0.0, 10.7, 0.0],\n",
       "   [0.0, -0.0, -0.0, -0.0, -0.0, 10.7]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.21794,\n",
       "  'epsx': 93.742,\n",
       "  'epsy': 93.7419,\n",
       "  'epsz': 93.742,\n",
       "  'mepsx': 121.8132,\n",
       "  'mepsy': 121.7871,\n",
       "  'mepsz': 121.7917,\n",
       "  'modes': [-0.03, -0.03, -0.03, 33.0, 41.19, 154.14, 156.35, 159.54],\n",
       "  'magmom_outcar': 2.4,\n",
       "  'max_efg': 0.008,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '651713,603013,651697,651699,651704,651705,651708,76254,651711',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 0.23,\n",
       "  'p-Seebeck': 0.91,\n",
       "  'n-powerfact': 0.03,\n",
       "  'p-powerfact': 0.41,\n",
       "  'ncond': 496066.0933333333,\n",
       "  'pcond': 496004.51333333337,\n",
       "  'nkappa': 923933390000000.0,\n",
       "  'pkappa': 925041560000000.0,\n",
       "  'ehull': 0.0776,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Sb',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['U',\n",
       "    'b',\n",
       "    '-0.001',\n",
       "    '0.005',\n",
       "    '-0.008',\n",
       "    '0.005',\n",
       "    '0.003',\n",
       "    '-0.005',\n",
       "    '-0.008',\n",
       "    '-0.005',\n",
       "    '-0.001']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14756.xml target='_blank' >JVASP-14756</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 10.07,\n",
       "  'poisson': 0.32,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14756.zip,https://ndownloader.figshare.com/files/22990511',\n",
       "   'OPT-LOPTICS,JVASP-14756.zip,https://ndownloader.figshare.com/files/24248708',\n",
       "   'OPT-Bandst,JVASP-14756.zip,https://ndownloader.figshare.com/files/23786549',\n",
       "   'TBMBJ,JVASP-14756.zip,https://ndownloader.figshare.com/files/23609918',\n",
       "   'DFT-SCF,JVASP-14756.zip,https://ndownloader.figshare.com/files/23219660'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 72.03,\n",
       "  'shear_modulus_gv': 44.0,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-519',\n",
       "  'search': '-Sb-U'},\n",
       " {'jid': 'JVASP-16079',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Cr',\n",
       "  'formation_energy_peratom': 0.3834,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.211431121917244,\n",
       "     -5.427059e-10,\n",
       "     1.2767700507563737],\n",
       "    [0.7371440389167945, 2.084957131950775, 1.276770050756374],\n",
       "    [2.0968546e-09, 1.4826998e-09, 2.553541094249031]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['Cr'],\n",
       "   'abc': [2.55354, 2.553542, 2.55354],\n",
       "   'angles': [60.0, 60.0, 60.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[37.6, 342.9, 342.9, 0.0, -0.0, 0.0],\n",
       "   [342.9, 37.6, 342.9, -0.0, 0.0, -0.0],\n",
       "   [342.9, 342.9, 37.6, -0.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, -68.2, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, -68.2, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -0.0, -68.2]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.9916,\n",
       "  'epsx': 101.689,\n",
       "  'epsy': 101.6889,\n",
       "  'epsz': 101.689,\n",
       "  'mepsx': 95.1463,\n",
       "  'mepsy': 95.1464,\n",
       "  'mepsz': 95.146,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.003,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '41505',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -12.11,\n",
       "  'p-Seebeck': -12.17,\n",
       "  'n-powerfact': 1835.176666666667,\n",
       "  'p-powerfact': 1851.08,\n",
       "  'ncond': 12506776.666666666,\n",
       "  'pcond': 12492412.333333334,\n",
       "  'nkappa': 1.790647033333333e+16,\n",
       "  'pkappa': 1.7897761e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Cr',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.001',\n",
       "    '0.003',\n",
       "    '-0.001',\n",
       "    '0.002',\n",
       "    '0.002',\n",
       "    '0.003',\n",
       "    '0.002',\n",
       "    '-0.002']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-16079.xml target='_blank' >JVASP-16079</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 7.333,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['FD-ELAST,JVASP-16079.zip,https://ndownloader.figshare.com/files/23002673',\n",
       "   'OPT-LOPTICS,JVASP-16079.zip,https://ndownloader.figshare.com/files/24250151',\n",
       "   'OPT-Bandst,JVASP-16079.zip,https://ndownloader.figshare.com/files/23812307',\n",
       "   'TBMBJ,JVASP-16079.zip,https://ndownloader.figshare.com/files/23610599',\n",
       "   'DFT-SCF,JVASP-16079.zip,https://ndownloader.figshare.com/files/23242169'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8633',\n",
       "  'search': '-Cr'},\n",
       " {'jid': 'JVASP-47529',\n",
       "  'spg_number': '65',\n",
       "  'spg_symbol': 'Cmmm',\n",
       "  'formula': 'MnCoO4',\n",
       "  'formation_energy_peratom': -1.45226,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-5.197220612452186,\n",
       "     0.313347163751967,\n",
       "     0.0077240023347542],\n",
       "    [-3.4872669150339637, 2.603749864605938, 0.0076507953749521],\n",
       "    [1.676252929227823, 2.3156710698147522, -4.35194878209824]],\n",
       "   'coords': [[-4.349409096085178, 1.4858527953356024, -0.014138770580821768],\n",
       "    [-1.767620524342299, 1.3418377477234273, -2.193930894622245],\n",
       "    [-0.24028736049577806, 1.9850412749188198, -3.042625250920083],\n",
       "    [-0.6993351239669252, 0.5440622631411173, -0.8757958386237713],\n",
       "    [-2.83593958948408, 2.1395816824891467, -3.512073959118741],\n",
       "    [-6.782165600445739, 3.3023304967818827, -1.3375130567343259]],\n",
       "   'elements': ['Mn', 'Co', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [5.206663, 4.352083, 5.206881],\n",
       "   'angles': [89.6192, 107.2067, 33.2963],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.625,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -5.25966,\n",
       "  'epsx': 84.7886,\n",
       "  'epsy': 76.1102,\n",
       "  'epsz': 94.2274,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.6,\n",
       "  'max_efg': 63.843,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Mn',\n",
       "    'd',\n",
       "    '-0.332',\n",
       "    '-9.023',\n",
       "    '6.222',\n",
       "    '-9.023',\n",
       "    '-5.842',\n",
       "    '-4.56',\n",
       "    '6.222',\n",
       "    '-4.56',\n",
       "    '6.173'],\n",
       "   ['Co',\n",
       "    'b',\n",
       "    '-2.151',\n",
       "    '-41.993',\n",
       "    '13.802',\n",
       "    '-41.993',\n",
       "    '-26.756',\n",
       "    '-10.477',\n",
       "    '13.802',\n",
       "    '-10.477',\n",
       "    '28.907'],\n",
       "   ['O',\n",
       "    'h',\n",
       "    '0.882',\n",
       "    '28.39',\n",
       "    '-54.443',\n",
       "    '28.39',\n",
       "    '17.839',\n",
       "    '40.571',\n",
       "    '-54.443',\n",
       "    '40.571',\n",
       "    '-18.721'],\n",
       "   ['O',\n",
       "    'i',\n",
       "    '1.045',\n",
       "    '9.444',\n",
       "    '63.843',\n",
       "    '9.444',\n",
       "    '6.747',\n",
       "    '-47.726',\n",
       "    '63.843',\n",
       "    '-47.726',\n",
       "    '-7.792']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-47529.xml target='_blank' >JVASP-47529</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '65',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.456,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-47529.zip,https://ndownloader.figshare.com/files/24823682',\n",
       "   'OPT-Bandst,JVASP-47529.zip,https://ndownloader.figshare.com/files/23940911',\n",
       "   'DFT-SCF,JVASP-47529.zip,https://ndownloader.figshare.com/files/23428958'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-761556',\n",
       "  'search': '-Co-Mn-O'},\n",
       " {'jid': 'JVASP-91520',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'LaAlH6',\n",
       "  'formation_energy_peratom': -0.4228,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.583,\n",
       "  'atoms': {'lattice_mat': [[3.2692912795326974,\n",
       "     1.8875265584222205,\n",
       "     2.10835908336828],\n",
       "    [-3.2692912795326974, 1.8875265584222205, 2.10835908336828],\n",
       "    [0.0, -3.775052108686, 2.1083590780044994]],\n",
       "   'coords': [[0.0, 5.000000000032756e-06, 3.16254],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.1097589415823017, 1.218075746014502, 3.2102805576518074],\n",
       "    [-1.968196801662027e-17, -2.436136265591989, 3.2102805576525473],\n",
       "    [-2.1097589415823017, 1.2180757460145024, 3.2102805576518074],\n",
       "    [-2.1097589415823017, -1.2180657460145026, 3.1147994423481915],\n",
       "    [2.1182937711152076e-16, 2.436146265591989, 3.114799442347453],\n",
       "    [2.1097589415823017, -1.2180657460145026, 3.1147994423481915]],\n",
       "   'elements': ['La', 'Al', 'H', 'H', 'H', 'H', 'H', 'H'],\n",
       "   'abc': [4.323911, 4.323911, 4.323908],\n",
       "   'angles': [98.2425, 98.2425, 98.2424],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -3.58379,\n",
       "  'epsx': 5.8404,\n",
       "  'epsy': 5.8404,\n",
       "  'epsz': 6.0213,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91520.xml target='_blank' >JVASP-91520</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.657,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079283',\n",
       "  'search': '-Al-H-La'},\n",
       " {'jid': 'JVASP-22670',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Rb2MnCl6',\n",
       "  'formation_energy_peratom': -1.34678,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.955374161083523,\n",
       "     2.99032752e-08,\n",
       "     3.4383371545261463],\n",
       "    [1.9851241103718638, 5.614780980057584, 3.4383371545261463],\n",
       "    [0.0, 0.0, 6.876674309052293]],\n",
       "   'coords': [[1.9851225000000001, 1.403695, 3.4383375000000003],\n",
       "    [5.9553674999999995, 4.211085, 10.3150125],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.914337982267757, 4.300667653788411, 8.705558347800475],\n",
       "    [5.026152017732243, 1.3141123462115885, 5.047791652199527],\n",
       "    [5.026152017732243, 1.3141123462115885, 8.705558347800475],\n",
       "    [6.082056376012033, 4.300667653855923, 6.876677659547932],\n",
       "    [1.8584336239879677, 1.3141123461440751, 6.876672340452068],\n",
       "    [2.914337982267757, 4.300667653788411, 5.047791652199527]],\n",
       "   'elements': ['Rb', 'Rb', 'Mn', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],\n",
       "   'abc': [6.876672, 6.876673, 6.87667],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[26.5, 15.3, 15.3, 0.0, 0.0, -0.0],\n",
       "   [15.3, 26.5, 15.3, -0.0, 0.0, -0.0],\n",
       "   [15.3, 15.3, 26.5, -0.0, 0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, 12.9, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, 12.9, -0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, -0.0, 12.9]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -1.78485,\n",
       "  'epsx': 14.0509,\n",
       "  'epsy': 14.0509,\n",
       "  'epsz': 14.0509,\n",
       "  'mepsx': 44.8903,\n",
       "  'mepsy': 47.8187,\n",
       "  'mepsz': 45.2879,\n",
       "  'modes': [-0.04,\n",
       "   -0.04,\n",
       "   -0.04,\n",
       "   47.67,\n",
       "   58.23,\n",
       "   68.06,\n",
       "   69.13,\n",
       "   69.14,\n",
       "   69.24,\n",
       "   70.87,\n",
       "   79.99,\n",
       "   81.33,\n",
       "   85.66,\n",
       "   99.94,\n",
       "   134.1,\n",
       "   137.21,\n",
       "   138.32,\n",
       "   191.36,\n",
       "   198.7,\n",
       "   199.11,\n",
       "   199.26,\n",
       "   200.27,\n",
       "   205.88,\n",
       "   219.14,\n",
       "   221.62,\n",
       "   247.83,\n",
       "   294.1,\n",
       "   307.14,\n",
       "   308.72,\n",
       "   309.45,\n",
       "   310.51],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '9347',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 3.58,\n",
       "  'p-Seebeck': 2.25,\n",
       "  'n-powerfact': 2.68,\n",
       "  'p-powerfact': 1.06,\n",
       "  'ncond': 209724.17333333334,\n",
       "  'pcond': 209717.96333333335,\n",
       "  'nkappa': 157185210000000.03,\n",
       "  'pkappa': 157921390000000.03,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22670.xml target='_blank' >JVASP-22670</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.167,\n",
       "  'poisson': 0.29,\n",
       "  'raw_files': ['FD-ELAST,JVASP-22670.zip,https://ndownloader.figshare.com/files/23038976',\n",
       "   'OPT-LOPTICS,JVASP-22670.zip,https://ndownloader.figshare.com/files/24279782',\n",
       "   'OPT-Bandst,JVASP-22670.zip,https://ndownloader.figshare.com/files/23838161',\n",
       "   'TBMBJ,JVASP-22670.zip,https://ndownloader.figshare.com/files/23621066',\n",
       "   'DFT-SCF,JVASP-22670.zip,https://ndownloader.figshare.com/files/23286668'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 19.03,\n",
       "  'shear_modulus_gv': 9.98,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-571648',\n",
       "  'search': '-Cl-Mn-Rb'},\n",
       " {'jid': 'JVASP-97623',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'Ag2F5',\n",
       "  'formation_energy_peratom': -1.18575,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.8701755246228,\n",
       "     0.0014531844091917,\n",
       "     -0.0414727861032212],\n",
       "    [-2.0399158647576994, 7.179666724263759, 0.0567538584674525],\n",
       "    [-0.0523127440326691, 0.0861781775635442, 11.113563823743595]],\n",
       "   'coords': [[1.4151300000000002, 3.59056, 0.007640000000000001],\n",
       "    [2.408935, 0.04381500000000001, 5.536045],\n",
       "    [-1.1878504018344667, 5.2009826024166514, 2.81677807040173],\n",
       "    [3.9658004018344672, 2.0663173975833518, 8.312061929598272],\n",
       "    [2.43509, 0.000725, -0.020735],\n",
       "    [1.3889750000000003, 3.63365, 5.56442],\n",
       "    [-0.16956658605625663, 1.519818022574206, 2.601723281580631],\n",
       "    [2.9475165860562567, 5.747481977425793, 8.527116718419363],\n",
       "    [0.12313103281087949, 2.449455289327246, 6.571603237475189],\n",
       "    [2.9793551926757877, 4.725931246201698, 10.238449583473512],\n",
       "    [-0.20140519267578383, 2.5413687537982965, 0.8903904165264902],\n",
       "    [2.8355582507214843, 4.027778159748362, 7.571404360852058],\n",
       "    [0.43313098399766836, 3.2759392525914937, 9.343204027823969],\n",
       "    [-0.057608250721486516, 3.239521840251646, 3.5574356391479496],\n",
       "    [2.654818967189118, 4.817844710672757, 4.557236762524802],\n",
       "    [2.3448190160023343, 3.9913607474085038, 1.7856359721760375],\n",
       "    [0.2500758159905381, 6.333779132160083, 3.7811094693132032],\n",
       "    [2.194063175080337, 1.1646744284634092, 1.5385813557756245],\n",
       "    [0.18720899953521716, 0.2729898297618201, 9.50565749693297],\n",
       "    [2.5907410004647806, 6.994310170238178, 1.6231825030670306],\n",
       "    [-0.1459397270447637, 0.5098840218355581, 4.259610880396121],\n",
       "    [0.5838868249196635, 6.102625571536591, 9.590258644224374],\n",
       "    [0.06497788590720134, 5.500823749787949, 1.065214380824535],\n",
       "    [2.7129721140928003, 1.7664762502120521, 10.06362561917546],\n",
       "    [2.3082613993056573, 1.9459103429007198, 4.746259100606914],\n",
       "    [0.469688600694349, 5.321389657099279, 6.382580899393098],\n",
       "    [2.5278741840094616, 0.9335208678399213, 7.347730530686795],\n",
       "    [-1.9462902729552383, 6.75596597816444, 6.9106991196038825]],\n",
       "   'elements': ['Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.870357, 7.464058, 11.114017],\n",
       "   'angles': [89.0633, 90.7574, 105.8469],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.94186,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '95832',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97623.xml target='_blank' >JVASP-97623</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 5.311,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-542298',\n",
       "  'search': '-Ag-F'},\n",
       " {'jid': 'JVASP-49836',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'CeTiO3',\n",
       "  'formation_energy_peratom': -3.35291,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.9279570605034704, -0.0, 0.0],\n",
       "    [-0.0, 3.9279570605034704, 0.0],\n",
       "    [-0.0, -0.0, 3.9279570605034704]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.96398, 1.96398, 1.96398],\n",
       "    [0.0, 1.96398, 1.96398],\n",
       "    [1.96398, 0.0, 1.96398],\n",
       "    [1.96398, 1.96398, 0.0]],\n",
       "   'elements': ['Ce', 'Ti', 'O', 'O', 'O'],\n",
       "   'abc': [3.92796, 3.92796, 3.92796],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.264,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -6.87727,\n",
       "  'epsx': 84.5028,\n",
       "  'epsy': 84.5028,\n",
       "  'epsz': 84.5028,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.1300000000000001,\n",
       "  'max_efg': 21.856,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 13.12,\n",
       "  'p-Seebeck': 13.12,\n",
       "  'n-powerfact': 262.11,\n",
       "  'p-powerfact': 262.36,\n",
       "  'ncond': 1522269.2,\n",
       "  'pcond': 1523989.6000000003,\n",
       "  'nkappa': 2224441200000000.0,\n",
       "  'pkappa': 2225534900000000.0,\n",
       "  'ehull': 0.0147,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Ce',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['Ti',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-21.856',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '10.928',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '10.928']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-49836.xml target='_blank' >JVASP-49836</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.466,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-49836.zip,https://ndownloader.figshare.com/files/24826073',\n",
       "   'OPT-Bandst,JVASP-49836.zip,https://ndownloader.figshare.com/files/23947442',\n",
       "   'DFT-SCF,JVASP-49836.zip,https://ndownloader.figshare.com/files/23422544'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-754524',\n",
       "  'search': '-Ce-O-Ti'},\n",
       " {'jid': 'JVASP-28959',\n",
       "  'spg_number': '156',\n",
       "  'spg_symbol': 'P3m1',\n",
       "  'formula': 'Te2MoWSeS',\n",
       "  'formation_energy_peratom': -0.379,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.224,\n",
       "  'atoms': {'lattice_mat': [[3.4043953947029997,\n",
       "     -0.0001400422337323,\n",
       "     0.0001630330304494],\n",
       "    [-1.7023182124063894, 2.948570162570237, 0.001016720289327],\n",
       "    [0.0016815734506636, 0.0133350063811612, 35.14338754194697]],\n",
       "   'coords': [[0.0010683123853018625, 1.9745721719169953, 25.60352391512696],\n",
       "    [1.7031491555984095, 0.9883714593963735, 14.534446965362307],\n",
       "    [1.7033949069966166, 0.9875775003655776, 18.286484010097638],\n",
       "    [0.0009321929689081362, 1.9767836453496985, 21.835076800375937],\n",
       "    [0.0009320597520428227, 1.9707252036596206, 16.41182903523153],\n",
       "    [1.7027722832536722, 0.9855064941784761, 9.505152331936973],\n",
       "    [-0.0004314863027607031, 1.9676088488533265, 3.184041553226224],\n",
       "    [1.7034189896918848, 0.9930196524584575, 23.721193180346138],\n",
       "    [0.0005299557099939842, 1.9678525223432202, 11.154071136500823],\n",
       "    [0.00043449441695989305, 1.9690148817448503, 7.857116920592993],\n",
       "    [1.701856806958075, 0.9857737312850868, 1.6757849809613252],\n",
       "    [1.7019987292108891, 0.9839176515383256, 4.691083688330944]],\n",
       "   'elements': ['Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'W',\n",
       "    'W',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [3.4044, 3.404697, 35.143393],\n",
       "   'angles': [89.9654, 89.9946, 120.0018],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.002,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[0.0010673543999999272,\n",
       "    1.7033951023199998,\n",
       "    0.0009326603999997617,\n",
       "    -0.0004317050399999703,\n",
       "    0.0005315611199998149,\n",
       "    1.7018569955999998],\n",
       "   [1.9745723768099999,\n",
       "    0.98757762934,\n",
       "    1.97072653212,\n",
       "    1.96761019726,\n",
       "    1.96785211456,\n",
       "    0.9857747883900001],\n",
       "   [25.603536082859996,\n",
       "    18.28650057869,\n",
       "    16.41181745297,\n",
       "    3.1840569935099996,\n",
       "    11.15408482701,\n",
       "    1.6757680795899998],\n",
       "   [1.7031509649599996,\n",
       "    0.000933017519999741,\n",
       "    1.7027710019999995,\n",
       "    1.7034198614399998,\n",
       "    0.00043343063999992627,\n",
       "    1.7019978573599999],\n",
       "   [0.9883706722400001,\n",
       "    1.9767833108800004,\n",
       "    0.9855063032600001,\n",
       "    0.99301955762,\n",
       "    1.96901544151,\n",
       "    0.98391778753],\n",
       "   [14.534452512889999,\n",
       "    21.83507659043,\n",
       "    9.50515189381,\n",
       "    23.721181088019996,\n",
       "    7.857108597859999,\n",
       "    4.69106982163]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -4.49522,\n",
       "  'epsx': 15.6418,\n",
       "  'epsy': 15.6419,\n",
       "  'epsz': 9.3566,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -0.002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.07156,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 15.481928009999999,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 14.76238935,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 0.71953866,\n",
       "  'max_ir_mode': 0.15,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1803,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28959.xml target='_blank' >JVASP-28959</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '156',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 6.082,\n",
       "  'poisson': 0.39,\n",
       "  'raw_files': ['DFPT,JVASP-28959.zip,https://ndownloader.figshare.com/files/22951223',\n",
       "   'OPT-LOPTICS,JVASP-28959.zip,https://ndownloader.figshare.com/files/24281105',\n",
       "   'OPT-Bandst,JVASP-28959.zip,https://ndownloader.figshare.com/files/23868149',\n",
       "   'TBMBJ,JVASP-28959.zip,https://ndownloader.figshare.com/files/23627027',\n",
       "   'DFT-SCF,JVASP-28959.zip,https://ndownloader.figshare.com/files/23313887'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 6.44,\n",
       "  'shear_modulus_gv': 1.48,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1029015',\n",
       "  'search': '-Mo-S-Se-Te-W'},\n",
       " {'jid': 'JVASP-15810',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'LiSiCu2',\n",
       "  'formation_energy_peratom': -0.1977,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.543394906470328,\n",
       "     -1.2777728e-09,\n",
       "     2.0457794722963016],\n",
       "    [1.1811316342854135, 3.340744242480477, 2.0457794722963025],\n",
       "    [-3.6140888e-09, -2.5555463e-09, 4.091559957112174]],\n",
       "   'coords': [[2.36226, 1.67037, 4.09156],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.18113, 0.835185, 2.04578],\n",
       "    [3.54339, 2.5055549999999998, 6.13734]],\n",
       "   'elements': ['Li', 'Si', 'Cu', 'Cu'],\n",
       "   'abc': [4.091556, 4.091556, 4.09156],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -1.18961,\n",
       "  'epsx': 80.3861,\n",
       "  'epsy': 80.386,\n",
       "  'epsz': 80.3861,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '15128',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 4.7,\n",
       "  'p-Seebeck': 4.62,\n",
       "  'n-powerfact': 258.73,\n",
       "  'p-powerfact': 251.57000000000002,\n",
       "  'ncond': 11726382.333333334,\n",
       "  'pcond': 11765239.333333334,\n",
       "  'nkappa': 1.7090875666666658e+16,\n",
       "  'pkappa': 1.7149090666666662e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15810.xml target='_blank' >JVASP-15810</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.558,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-15810.zip,https://ndownloader.figshare.com/files/24248033',\n",
       "   'OPT-Bandst,JVASP-15810.zip,https://ndownloader.figshare.com/files/23815796',\n",
       "   'DFT-SCF,JVASP-15810.zip,https://ndownloader.figshare.com/files/23262020'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-7473',\n",
       "  'search': '-Cu-Li-Si'},\n",
       " {'jid': 'JVASP-90114',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'Zn2Ga2S5',\n",
       "  'formation_energy_peratom': -0.69686,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.813,\n",
       "  'atoms': {'lattice_mat': [[-3.193071622364565,\n",
       "     1.843520877867101,\n",
       "     -2.344479e-10],\n",
       "    [1.019539e-09, 3.6870407592599905, -1.716277e-10],\n",
       "    [-1.0643575405641732, 1.8435208791581954, -15.135933255161689]],\n",
       "   'coords': [[-3.1930702727452602, 5.530558156480084, -6.071483928887673],\n",
       "    [-1.064359727254739, 1.8435218435199154, -9.064446071112327],\n",
       "    [-3.193072759773732, 5.5305600000000075, -12.531522550697739],\n",
       "    [-1.0643572402262682, 1.8435199999999936, -2.6044074493022613],\n",
       "    [-2.128715, 3.68704, -7.567965],\n",
       "    [-3.1930722726505474, 5.530559999999959, -10.319604095582859],\n",
       "    [-1.0643577273494522, 1.843520000000042, -4.816325904417143],\n",
       "    [-2.128712616657808, 3.6870381564799053, -1.5787436397869183],\n",
       "    [-2.128717383342192, 3.687041843520095, -13.55718636021308]],\n",
       "   'elements': ['Zn', 'Zn', 'Ga', 'Ga', 'S', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [3.68704, 3.68704, 15.284888],\n",
       "   'angles': [83.0727, 83.0726, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 24.1,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -1.49048,\n",
       "  'epsx': 7.9236,\n",
       "  'epsy': 7.9236,\n",
       "  'epsz': 8.8737,\n",
       "  'mepsx': 5.7232,\n",
       "  'mepsy': 5.7474,\n",
       "  'mepsz': 6.2914,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1275,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90114.xml target='_blank' >JVASP-90114</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.013,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 1.947,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1093997',\n",
       "  'search': '-Ga-S-Zn'},\n",
       " {'jid': 'JVASP-1390',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'SrO',\n",
       "  'formation_energy_peratom': -3.02565,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.405,\n",
       "  'atoms': {'lattice_mat': [[3.168678692587925,\n",
       "     2.1542217e-09,\n",
       "     1.8294377881004016],\n",
       "    [1.0562259015913475, 2.987458650312379, 1.8294377881004016],\n",
       "    [0.0, 0.0, 3.658875576200803]],\n",
       "   'coords': [[2.112455, 1.49373, 3.65888], [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Sr', 'O'],\n",
       "   'abc': [3.658877, 3.658878, 3.65888],\n",
       "   'angles': [60.0, 60.0, 59.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[186.2, 47.3, 47.3, 0.0, 0.0, 0.0],\n",
       "   [47.3, 186.2, 47.3, 0.0, 0.0, 0.0],\n",
       "   [47.3, 47.3, 186.2, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 53.8, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 53.8, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 53.8]],\n",
       "  'effective_masses_300K': {'p': [1.42, 1.42, 1.42], 'n': [0.63, 0.63, 0.63]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -4.25426,\n",
       "  'epsx': 3.8304,\n",
       "  'epsy': 3.8304,\n",
       "  'epsz': 3.8304,\n",
       "  'mepsx': 3.1251,\n",
       "  'mepsy': 3.1251,\n",
       "  'mepsz': 3.1259,\n",
       "  'modes': [-0.07, 216.66],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.002,\n",
       "  'avg_elec_mass': 0.63,\n",
       "  'avg_hole_mass': 1.42,\n",
       "  'icsd': '180194,181061,28904,163625,105548,26960,52276,109461,249178,181274',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 17.53490269,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.77703926,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 13.75786343,\n",
       "  'max_ir_mode': 1.77,\n",
       "  'min_ir_mode': 1.77,\n",
       "  'n-Seebeck': -236.79,\n",
       "  'p-Seebeck': 452.57,\n",
       "  'n-powerfact': 2703.4533333333334,\n",
       "  'p-powerfact': 3705.8633333333332,\n",
       "  'ncond': 48215.31333333333,\n",
       "  'pcond': 18093.29333333333,\n",
       "  'nkappa': 214852666666666.72,\n",
       "  'pkappa': 244801830000000.03,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['O',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['Sr',\n",
       "    'b',\n",
       "    '0.001',\n",
       "    '0.001',\n",
       "    '-0.0',\n",
       "    '0.001',\n",
       "    '0.002',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.002']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1390.xml target='_blank' >JVASP-1390</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.968,\n",
       "  'poisson': 0.24,\n",
       "  'raw_files': ['FD-ELAST,JVASP-1390.zip,https://ndownloader.figshare.com/files/22975883',\n",
       "   'DFPT,JVASP-1390.zip,https://ndownloader.figshare.com/files/22942103',\n",
       "   'OPT-LOPTICS,JVASP-1390.zip,https://ndownloader.figshare.com/files/24036914',\n",
       "   'OPT-Bandst,JVASP-1390.zip,https://ndownloader.figshare.com/files/23714057',\n",
       "   'TBMBJ,JVASP-1390.zip,https://ndownloader.figshare.com/files/23572724',\n",
       "   'DFT-SCF,JVASP-1390.zip,https://ndownloader.figshare.com/files/23127773'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 93.6,\n",
       "  'shear_modulus_gv': 60.06,\n",
       "  'mbj_bandgap': 4.958,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-2472',\n",
       "  'search': '-O-Sr'},\n",
       " {'jid': 'JVASP-47962',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'Li2VO2F',\n",
       "  'formation_energy_peratom': -2.67509,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.407608225676375, -2.43804955259173, -0.0],\n",
       "    [1.407608225676375, 2.43804955259173, 0.0],\n",
       "    [-0.0, 0.0, 7.282780442310754]],\n",
       "   'coords': [[1.40761, 0.8126849586999845, 4.7956261686252155],\n",
       "    [1.40761, -0.8126849586999844, 2.487153831374784],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.40761, 0.8126849586999845, 1.19480073344759],\n",
       "    [1.40761, -0.8126849586999844, 6.087979266552412],\n",
       "    [0.0, 0.0, 3.64139]],\n",
       "   'elements': ['Li', 'Li', 'V', 'O', 'O', 'F'],\n",
       "   'abc': [2.815218, 2.815218, 7.28278],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.694,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[213.1, 48.8, 50.9, -0.0, 0.1, -0.0],\n",
       "   [48.8, 213.1, 50.9, 0.0, -0.1, 0.0],\n",
       "   [50.9, 50.9, 225.8, -0.0, -0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 82.2, -0.0, 0.1],\n",
       "   [0.1, -0.1, -0.0, -0.0, 63.3, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.1, -0.0, 63.3]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -4.98643,\n",
       "  'epsx': 222.5827,\n",
       "  'epsy': 222.583,\n",
       "  'epsz': 4.2011,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.27,\n",
       "   -0.26,\n",
       "   -0.12,\n",
       "   148.69,\n",
       "   148.69,\n",
       "   267.63,\n",
       "   267.63,\n",
       "   289.09,\n",
       "   298.89,\n",
       "   298.89,\n",
       "   372.56,\n",
       "   385.02,\n",
       "   385.02,\n",
       "   412.5,\n",
       "   412.5,\n",
       "   519.19,\n",
       "   647.35,\n",
       "   667.89],\n",
       "  'magmom_outcar': 0.643,\n",
       "  'max_efg': 16.366,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -6.386666666666667,\n",
       "  'p-Seebeck': -6.693333333333334,\n",
       "  'n-powerfact': 113.57333333333334,\n",
       "  'p-powerfact': 105.99666666666666,\n",
       "  'ncond': 1294267.1733333333,\n",
       "  'pcond': 1290331.64,\n",
       "  'nkappa': 2039945056800000.2,\n",
       "  'pkappa': 2042385997033333.2,\n",
       "  'ehull': 0.0588,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'd',\n",
       "    '-0.044',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.048',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.092'],\n",
       "   ['V',\n",
       "    'a',\n",
       "    '8.186',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '8.18',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-16.366'],\n",
       "   ['O',\n",
       "    'd',\n",
       "    '0.167',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.165',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.332'],\n",
       "   ['F',\n",
       "    'b',\n",
       "    '-1.254',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-1.251',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '2.505']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-47962.xml target='_blank' >JVASP-47962</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.848,\n",
       "  'poisson': 0.21,\n",
       "  'raw_files': ['FD-ELAST,JVASP-47962.zip,https://ndownloader.figshare.com/files/23076380',\n",
       "   'OPT-LOPTICS,JVASP-47962.zip,https://ndownloader.figshare.com/files/24825356',\n",
       "   'OPT-Bandst,JVASP-47962.zip,https://ndownloader.figshare.com/files/23941502',\n",
       "   'TBMBJ,JVASP-47962.zip,https://ndownloader.figshare.com/files/23667677',\n",
       "   'DFT-SCF,JVASP-47962.zip,https://ndownloader.figshare.com/files/23430020'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 105.91,\n",
       "  'shear_modulus_gv': 75.19,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763051',\n",
       "  'search': '-F-Li-O-V'},\n",
       " {'jid': 'JVASP-1879',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'NaVO2',\n",
       "  'formation_energy_peratom': -2.26988,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.8941084930445715,\n",
       "     -0.0001852150549868,\n",
       "     4.851717300605097],\n",
       "    [1.337000239191579, 2.56676739325094, 4.851717303393396],\n",
       "    [-0.0003048700242557, -0.0001852212818168, 5.649338643594384]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.115405, 1.283195, 7.67639],\n",
       "    [3.238474841149958, 1.9644440302406556, 11.751790265094957],\n",
       "    [0.9923351588500421, 0.6019459697593442, 3.6009897349050424]],\n",
       "   'elements': ['Na', 'V', 'O', 'O'],\n",
       "   'abc': [5.649342, 5.649342, 5.64934],\n",
       "   'angles': [30.8197, 30.8196, 30.8198],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[239.4, 61.5, 66.1, 0.0, -16.9, 0.0],\n",
       "   [61.5, 239.4, 66.1, 0.0, 16.9, 0.0],\n",
       "   [66.1, 66.1, 218.4, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 88.9, 0.0, -16.9],\n",
       "   [-16.9, 16.9, 0.0, 0.0, 72.6, 0.0],\n",
       "   [0.0, 0.0, 0.0, -16.9, 0.0, 72.6]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -5.08886,\n",
       "  'epsx': 121.615,\n",
       "  'epsy': 127.0576,\n",
       "  'epsz': 16.8306,\n",
       "  'mepsx': 216.9825,\n",
       "  'mepsy': 226.9361,\n",
       "  'mepsz': 25.3585,\n",
       "  'modes': [-251.17,\n",
       "   -229.45,\n",
       "   -160.36,\n",
       "   -160.36,\n",
       "   -154.33,\n",
       "   -154.33,\n",
       "   -70.05,\n",
       "   -43.37,\n",
       "   -43.37,\n",
       "   -0.21,\n",
       "   -0.21,\n",
       "   0.02,\n",
       "   192.04,\n",
       "   192.04,\n",
       "   315.98,\n",
       "   378.8,\n",
       "   378.8,\n",
       "   387.14,\n",
       "   387.14,\n",
       "   554.24,\n",
       "   606.37],\n",
       "  'magmom_outcar': 1.827,\n",
       "  'max_efg': 19.222,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '420136,420137,420138,182323',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 31.72666666666667,\n",
       "  'p-Seebeck': 31.709999999999997,\n",
       "  'n-powerfact': 621.7766666666666,\n",
       "  'p-powerfact': 636.0433333333334,\n",
       "  'ncond': 218537.13999999998,\n",
       "  'pcond': 220177.67,\n",
       "  'nkappa': 380560067666666.56,\n",
       "  'pkappa': 382625553666666.7,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['O',\n",
       "    'c',\n",
       "    '2.007',\n",
       "    '-0.317',\n",
       "    '-1.894',\n",
       "    '-0.317',\n",
       "    '2.337',\n",
       "    '-1.149',\n",
       "    '-1.894',\n",
       "    '-1.149',\n",
       "    '-4.344'],\n",
       "   ['Na',\n",
       "    'a',\n",
       "    '5.413',\n",
       "    '-0.853',\n",
       "    '-5.106',\n",
       "    '-0.853',\n",
       "    '6.302',\n",
       "    '-3.097',\n",
       "    '-5.106',\n",
       "    '-3.097',\n",
       "    '-11.715'],\n",
       "   ['V',\n",
       "    'b',\n",
       "    '-8.88',\n",
       "    '1.402',\n",
       "    '8.385',\n",
       "    '1.402',\n",
       "    '-10.342',\n",
       "    '5.086',\n",
       "    '8.385',\n",
       "    '5.086',\n",
       "    '19.222']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1879.xml target='_blank' >JVASP-1879</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.191,\n",
       "  'poisson': 0.23,\n",
       "  'raw_files': ['FD-ELAST,JVASP-1879.zip,https://ndownloader.figshare.com/files/22976315',\n",
       "   'OPT-LOPTICS,JVASP-1879.zip,https://ndownloader.figshare.com/files/24036446',\n",
       "   'OPT-Bandst,JVASP-1879.zip,https://ndownloader.figshare.com/files/23711822',\n",
       "   'TBMBJ,JVASP-1879.zip,https://ndownloader.figshare.com/files/23573426',\n",
       "   'DFT-SCF,JVASP-1879.zip,https://ndownloader.figshare.com/files/23152658'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 120.51,\n",
       "  'shear_modulus_gv': 80.39,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19391',\n",
       "  'search': '-Na-O-V'},\n",
       " {'jid': 'JVASP-98688',\n",
       "  'spg_number': '86',\n",
       "  'spg_symbol': 'P4_2/n',\n",
       "  'formula': 'Nb3Si',\n",
       "  'formation_energy_peratom': -0.38706,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.2212298974819795, 0.0, 0.0],\n",
       "    [0.0, 10.283563785633156, 2.22532267e-08],\n",
       "    [0.0, -2.22532267e-08, 10.283563785633156]],\n",
       "   'coords': [[2.4866330349792873, 6.205191293820019, 7.876723181186775],\n",
       "    [1.1312410513219011, 1.5743652955531395, 8.584871765525666],\n",
       "    [3.7418560513219004, 3.4430917655256668, 8.70919470444686],\n",
       "    [1.4793739486780986, 8.584871765525666, 3.5674147044468616],\n",
       "    [4.0899889486781005, 6.71614529555314, 3.4430917655256668],\n",
       "    [4.0899889486781005, 8.70919470444686, 1.6986882344743324],\n",
       "    [1.4793739486780986, 6.840468234474333, 1.5743652955531395],\n",
       "    [3.9890596981866118, 5.759788367155124, 0.3778959562868262],\n",
       "    [1.3784446981866112, 9.905664043713175, 0.6180083671551254],\n",
       "    [1.3784446981866112, 5.519675956286823, 4.523771632844874],\n",
       "    [3.9890596981866118, 9.665551632844876, 4.763884043713173],\n",
       "    [1.2321703018133885, 4.523771632844874, 9.905664043713175],\n",
       "    [3.8427853018133886, 0.3778959562868262, 9.665551632844876],\n",
       "    [3.8427853018133886, 4.763884043713173, 5.759788367155124],\n",
       "    [1.2321703018133885, 0.6180083671551254, 5.519675956286823],\n",
       "    [3.7418560513219004, 1.6986882344743324, 6.71614529555314],\n",
       "    [5.097248034979287, 2.4068368188132263, 1.0634112938200173],\n",
       "    [5.097248034979287, 2.7349431811867726, 4.078368706179981],\n",
       "    [2.4866330349792873, 9.22014870617998, 7.548616818813224],\n",
       "    [2.734596965020714, 4.078368706179981, 2.4068368188132263],\n",
       "    [0.1239819650207132, 7.876723181186775, 9.22014870617998],\n",
       "    [0.1239819650207132, 7.548616818813224, 6.205191293820019],\n",
       "    [2.734596965020714, 1.0634112938200173, 2.7349431811867726],\n",
       "    [1.1312410513219011, 3.5674147044468616, 6.840468234474333],\n",
       "    [0.15214598233791543, 0.45903772122314473, 2.8534507895201506],\n",
       "    [2.762760982337916, 7.430109210479851, 5.6008177212231445],\n",
       "    [2.762760982337916, 7.995230789520148, 9.824522278776854],\n",
       "    [0.15214598233791543, 4.682742278776856, 2.28832921047985],\n",
       "    [5.069084017662084, 9.824522278776854, 7.430109210479851],\n",
       "    [2.4584690176620847, 2.8534507895201506, 4.682742278776856],\n",
       "    [2.4584690176620847, 2.28832921047985, 0.45903772122314473],\n",
       "    [5.069084017662084, 5.6008177212231445, 7.995230789520148]],\n",
       "   'elements': ['Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si'],\n",
       "   'abc': [5.22123, 10.28356, 10.28356],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.91457,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '1997',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0103,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98688.xml target='_blank' >JVASP-98688</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '86',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 7.381,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 32,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-17848',\n",
       "  'search': '-Nb-Si'},\n",
       " {'jid': 'JVASP-5482',\n",
       "  'spg_number': '160',\n",
       "  'spg_symbol': 'R3m',\n",
       "  'formula': 'CSO',\n",
       "  'formation_energy_peratom': -0.53181,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.642,\n",
       "  'atoms': {'lattice_mat': [[3.9432334265683755,\n",
       "     0.021982939383421,\n",
       "     -0.5929059081464538],\n",
       "    [-0.691926354692899, 3.8821146038938235, -0.5929059458957364],\n",
       "    [0.0183067279180661, 0.0219829500338272, 3.987517588000503]],\n",
       "   'coords': [[0.6589556338232796, 0.7912582679204438, 0.5646532764907672],\n",
       "    [1.5311503497944072, 1.838568959142415, 1.3120292437029342],\n",
       "    [-0.00012120561767993639,\n",
       "     -0.00014554106285024216,\n",
       "     -0.00010386019369572413]],\n",
       "   'elements': ['C', 'S', 'O'],\n",
       "   'abc': [3.987617, 3.987617, 3.987623],\n",
       "   'angles': [98.286, 98.2859, 98.286],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [3.63, 3.7, 3.58], 'n': [6.0, 5.28, 6.44]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -5.1115,\n",
       "  'epsx': 3.4875,\n",
       "  'epsy': 3.9528,\n",
       "  'epsz': 3.2076,\n",
       "  'mepsx': 2.9858,\n",
       "  'mepsy': 3.3336,\n",
       "  'mepsz': 2.7768,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 83.981,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '33540',\n",
       "  'dfpt_piezo_max_eij': 0.26293,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 3.7570642199999997,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.45675558,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 0.30030864,\n",
       "  'max_ir_mode': 1993.74,\n",
       "  'min_ir_mode': 101.79,\n",
       "  'n-Seebeck': -503.20666666666665,\n",
       "  'p-Seebeck': 442.6666666666667,\n",
       "  'n-powerfact': 1724.4866666666667,\n",
       "  'p-powerfact': 1223.87,\n",
       "  'ncond': 6863.006666666667,\n",
       "  'pcond': 6234.283333333334,\n",
       "  'nkappa': 109161838333333.38,\n",
       "  'pkappa': 78781978000000.0,\n",
       "  'ehull': 0.1334,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [['C',\n",
       "    'a',\n",
       "    '1.441',\n",
       "    '-29.47',\n",
       "    '-21.03',\n",
       "    '-29.47',\n",
       "    '-9.404',\n",
       "    '-25.253',\n",
       "    '-21.03',\n",
       "    '-25.253',\n",
       "    '7.963'],\n",
       "   ['O',\n",
       "    'a',\n",
       "    '-0.842',\n",
       "    '17.233',\n",
       "    '12.298',\n",
       "    '17.233',\n",
       "    '5.499',\n",
       "    '14.767',\n",
       "    '12.298',\n",
       "    '14.767',\n",
       "    '-4.656'],\n",
       "   ['S',\n",
       "    'a',\n",
       "    '-4.106',\n",
       "    '83.981',\n",
       "    '59.93',\n",
       "    '83.981',\n",
       "    '26.797',\n",
       "    '71.963',\n",
       "    '59.93',\n",
       "    '71.963',\n",
       "    '-22.692']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-5482.xml target='_blank' >JVASP-5482</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '160',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 1.63,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-5482.zip,https://ndownloader.figshare.com/files/22944512',\n",
       "   'OPT-LOPTICS,JVASP-5482.zip,https://ndownloader.figshare.com/files/24041255',\n",
       "   'OPT-Bandst,JVASP-5482.zip,https://ndownloader.figshare.com/files/23724047',\n",
       "   'TBMBJ,JVASP-5482.zip,https://ndownloader.figshare.com/files/23572136',\n",
       "   'DFT-SCF,JVASP-5482.zip,https://ndownloader.figshare.com/files/23132675'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 5.371,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-28240',\n",
       "  'search': '-C-O-S'},\n",
       " {'jid': 'JVASP-18433',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'LiNiO2',\n",
       "  'formation_energy_peratom': -1.44752,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.7589489068476176,\n",
       "     -0.0022508441996489,\n",
       "     4.138828703837105],\n",
       "    [1.2513655594051591, 2.4588391401025658, 4.138828701497566],\n",
       "    [-0.003674849273043, -0.0022508434229006, 4.974101088572213]],\n",
       "   'coords': [[4.00664599335001, 2.4543375456600063, 13.251746748240032],\n",
       "    [2.0033370199499982, 1.227177363019999, 6.625919755279993],\n",
       "    [3.039549110012498, 1.8619262882069865, 10.053130499150498],\n",
       "    [0.9670968833375119, 0.5924112574530195, 3.198616249089534]],\n",
       "   'elements': ['Li', 'Ni', 'O', 'O'],\n",
       "   'abc': [4.974105, 4.974106, 4.974102],\n",
       "   'angles': [33.7298, 33.7297, 33.7298],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 16.07,\n",
       "  'magmom_oszicar': 1.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[234.0, 135.4, 70.8, -0.0, 19.9, -0.0],\n",
       "   [135.4, 234.0, 70.8, -0.0, -19.9, -0.0],\n",
       "   [70.8, 70.8, 197.7, -0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 49.3, -0.0, 19.9],\n",
       "   [19.9, -19.9, 0.0, -0.0, 47.4, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 19.9, -0.0, 47.4]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -3.62754,\n",
       "  'epsx': 57.4722,\n",
       "  'epsy': 57.691,\n",
       "  'epsz': 53.9907,\n",
       "  'mepsx': 95.9648,\n",
       "  'mepsy': 66.2075,\n",
       "  'mepsz': 62.2719,\n",
       "  'modes': [-0.52,\n",
       "   -0.52,\n",
       "   -0.15,\n",
       "   65.35,\n",
       "   65.35,\n",
       "   133.62,\n",
       "   200.45,\n",
       "   200.45,\n",
       "   225.87,\n",
       "   225.87,\n",
       "   248.62,\n",
       "   248.62,\n",
       "   263.22,\n",
       "   263.22,\n",
       "   358.04,\n",
       "   373.16,\n",
       "   437.68,\n",
       "   445.03,\n",
       "   445.03,\n",
       "   445.99,\n",
       "   445.99,\n",
       "   469.71,\n",
       "   515.8,\n",
       "   520.87],\n",
       "  'magmom_outcar': 0.948,\n",
       "  'max_efg': 30.546,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '164803,78687',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -3.556666666666667,\n",
       "  'p-Seebeck': -4.003333333333335,\n",
       "  'n-powerfact': 369.07,\n",
       "  'p-powerfact': 381.84666666666675,\n",
       "  'ncond': 1135293.0166666666,\n",
       "  'pcond': 1133008.6533333333,\n",
       "  'nkappa': 1417788166666667.0,\n",
       "  'pkappa': 1419057366666666.2,\n",
       "  'ehull': 0.0326,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'a',\n",
       "    '-0.139',\n",
       "    '0.027',\n",
       "    '0.148',\n",
       "    '0.027',\n",
       "    '-0.167',\n",
       "    '0.091',\n",
       "    '0.148',\n",
       "    '0.091',\n",
       "    '0.306'],\n",
       "   ['Ni',\n",
       "    'b',\n",
       "    '-0.742',\n",
       "    '0.142',\n",
       "    '0.78',\n",
       "    '0.142',\n",
       "    '-0.889',\n",
       "    '0.477',\n",
       "    '0.78',\n",
       "    '0.477',\n",
       "    '1.631'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '13.877',\n",
       "    '-2.738',\n",
       "    '-14.783',\n",
       "    '-2.738',\n",
       "    '16.669',\n",
       "    '-9.055',\n",
       "    '-14.783',\n",
       "    '-9.055',\n",
       "    '-30.546']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-18433.xml target='_blank' >JVASP-18433</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.795,\n",
       "  'poisson': 0.33,\n",
       "  'raw_files': ['FD-ELAST,JVASP-18433.zip,https://ndownloader.figshare.com/files/23040986',\n",
       "   'OPT-LOPTICS,JVASP-18433.zip,https://ndownloader.figshare.com/files/24258677',\n",
       "   'OPT-Bandst,JVASP-18433.zip,https://ndownloader.figshare.com/files/23816795',\n",
       "   'TBMBJ,JVASP-18433.zip,https://ndownloader.figshare.com/files/23617241',\n",
       "   'DFT-SCF,JVASP-18433.zip,https://ndownloader.figshare.com/files/23250695'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 135.52,\n",
       "  'shear_modulus_gv': 54.73,\n",
       "  'mbj_bandgap': 0.516,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-25592',\n",
       "  'search': '-Li-Ni-O'},\n",
       " {'jid': 'JVASP-29024',\n",
       "  'spg_number': '156',\n",
       "  'spg_symbol': 'P3m1',\n",
       "  'formula': 'Te4MoW',\n",
       "  'formation_energy_peratom': -0.11943,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.9,\n",
       "  'atoms': {'lattice_mat': [[3.5689612560188775,\n",
       "     2.521885029e-07,\n",
       "     3.2790801516e-06],\n",
       "    [-1.784480897854843, 3.090812736957571, -1.59325035021e-05],\n",
       "    [3.44229580724e-05, -0.0001791518940213, 38.03722337556666]],\n",
       "   'coords': [[-3.7379502787182135e-06, 2.060565918028913, 12.545829752987865],\n",
       "    [1.026311343842548e-05, 2.0605784815246864, 26.802185753447695],\n",
       "    [1.7844888930421456, 1.0301969650417566, 1.786274354452909],\n",
       "    [1.7845118247255525, 1.0300860743294813, 16.04521432002354],\n",
       "    [1.7844907066963132, 1.030088705985992, 5.407872253115817],\n",
       "    [1.784499652809835, 1.030189169194539, 19.66856106740155],\n",
       "    [9.20627363246082e-07, 2.06052339677115, 8.909350906570754],\n",
       "    [1.2056228904140986e-05, 2.0604687104411785, 23.168124352370544],\n",
       "    [9.516864027922338e-06, 2.0604138105078316, 3.595440131302023],\n",
       "    [2.556609810663622e-05, 2.060408039604481, 17.85687382104681],\n",
       "    [1.7844786678314248, 1.0302747480850256, 10.727541145423531],\n",
       "    [1.7844909323531937, 1.0302544058449623, 24.986851742417148]],\n",
       "   'elements': ['Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'W',\n",
       "    'W'],\n",
       "   'abc': [3.56896, 3.56896, 38.03722],\n",
       "   'angles': [90.0006, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[89.2, 19.1, -5.6, -0.0, -0.0, 0.0],\n",
       "   [19.1, 89.2, -5.6, -0.0, 0.0, 0.0],\n",
       "   [-5.6, -5.6, -21.3, -0.0, -0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 35.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 1.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, -0.0, 1.0]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.91462,\n",
       "  'epsx': 15.2731,\n",
       "  'epsy': 15.2732,\n",
       "  'epsz': 9.1991,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.43,\n",
       "   -0.25,\n",
       "   -0.25,\n",
       "   8.23,\n",
       "   8.23,\n",
       "   9.28,\n",
       "   15.05,\n",
       "   15.05,\n",
       "   19.72,\n",
       "   19.72,\n",
       "   23.04,\n",
       "   30.47,\n",
       "   113.28,\n",
       "   113.28,\n",
       "   113.52,\n",
       "   113.52,\n",
       "   117.53,\n",
       "   117.53,\n",
       "   117.71,\n",
       "   117.71,\n",
       "   168.17,\n",
       "   168.65,\n",
       "   173.83,\n",
       "   174.34,\n",
       "   188.68,\n",
       "   188.68,\n",
       "   189.3,\n",
       "   189.3,\n",
       "   226.24,\n",
       "   226.24,\n",
       "   226.82,\n",
       "   226.82,\n",
       "   234.45,\n",
       "   235.25,\n",
       "   279.49,\n",
       "   280.23],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.30266,\n",
       "  'dfpt_piezo_max_dij': 9.669031571928372,\n",
       "  'dfpt_piezo_max_dielectric': 15.79059521,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 14.78757637,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 3.84183585,\n",
       "  'max_ir_mode': 0.14,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0937,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-29024.xml target='_blank' >JVASP-29024</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '156',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 6.254,\n",
       "  'poisson': 9.75,\n",
       "  'raw_files': ['FD-ELAST,JVASP-29024.zip,https://ndownloader.figshare.com/files/23050133',\n",
       "   'DFPT,JVASP-29024.zip,https://ndownloader.figshare.com/files/22951307',\n",
       "   'OPT-LOPTICS,JVASP-29024.zip,https://ndownloader.figshare.com/files/24281567',\n",
       "   'OPT-Bandst,JVASP-29024.zip,https://ndownloader.figshare.com/files/23868821',\n",
       "   'TBMBJ,JVASP-29024.zip,https://ndownloader.figshare.com/files/23627231',\n",
       "   'DFT-SCF,JVASP-29024.zip,https://ndownloader.figshare.com/files/23314304'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 19.21,\n",
       "  'shear_modulus_gv': 17.35,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1029256',\n",
       "  'search': '-Mo-Te-W'},\n",
       " {'jid': 'JVASP-97985',\n",
       "  'spg_number': '167',\n",
       "  'spg_symbol': 'R-3c',\n",
       "  'formula': 'SnHgO3',\n",
       "  'formation_energy_peratom': -1.13228,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.9156345281107905,\n",
       "     -0.0117867906383591,\n",
       "     2.9550277532764464],\n",
       "    [1.6657480937062987, 4.624811883799871, 2.9550277533149165],\n",
       "    [-0.0168161541572407, -0.0117867906520258, 5.735448455677302]],\n",
       "   'coords': [[3.28228, 2.3006149999999996, 5.822755],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.92342, 3.4509225, 8.7341325],\n",
       "    [1.64114, 1.1503074999999998, 2.9113775],\n",
       "    [1.9642861889341954, 3.462712500000003, 4.676226417396745],\n",
       "    [4.272834999925995, 1.6235676065672657, 4.1015585826032535],\n",
       "    [1.96857881113981, 0.6652573934327312, 5.7791025000000005],\n",
       "    [4.600273811065805, 1.1385174999999972, 6.969283582603254],\n",
       "    [4.595981188860192, 3.9359726065672684, 5.8664075],\n",
       "    [2.2917250000740053, 2.977662393432735, 7.543951417396746]],\n",
       "   'elements': ['Sn', 'Sn', 'Hg', 'Hg', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [5.735483, 5.735485, 5.735487],\n",
       "   'angles': [59.1557, 59.1557, 59.1557],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 33.7,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.71882,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 4.5181,\n",
       "  'mepsy': 4.5729,\n",
       "  'mepsz': 4.299,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '260029',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0432,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97985.xml target='_blank' >JVASP-97985</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '167',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 9.323,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 1.116,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-13554',\n",
       "  'search': '-Hg-O-Sn'},\n",
       " {'jid': 'JVASP-22721',\n",
       "  'spg_number': '136',\n",
       "  'spg_symbol': 'P4_2/mnm',\n",
       "  'formula': 'PbBr2',\n",
       "  'formation_energy_peratom': -0.90725,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.64,\n",
       "  'atoms': {'lattice_mat': [[7.097100225195233, -0.0, 0.0],\n",
       "    [-0.0, 7.097100225195233, 0.0],\n",
       "    [0.0, 0.0, 4.575662029859732]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [3.54855, 3.54855, 2.287825424340012],\n",
       "    [2.1339051962632563, 2.1339051962632563, 0.0],\n",
       "    [4.963201900836727, 4.963201900836727, 0.0],\n",
       "    [5.682441002063241, 1.4146448037367447, 2.287825424340012],\n",
       "    [1.4146448037367447, 5.682441002063241, 2.287825424340012]],\n",
       "   'elements': ['Pb', 'Pb', 'Br', 'Br', 'Br', 'Br'],\n",
       "   'abc': [7.0971, 7.0971, 4.57566],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 1.65,\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[32.8, 28.4, 25.0, -0.0, -0.0, -0.0],\n",
       "   [28.4, 32.8, 25.0, -0.0, 0.0, -0.0],\n",
       "   [25.0, 25.0, 38.2, 0.0, -0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 27.2, 0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 5.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, -0.0, 5.0]],\n",
       "  'effective_masses_300K': {'p': [1.36, 1.36, 0.82], 'n': [0.66, 0.66, 0.33]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.94241,\n",
       "  'epsx': 5.2674,\n",
       "  'epsy': 5.2674,\n",
       "  'epsz': 5.3411,\n",
       "  'mepsx': 4.1973,\n",
       "  'mepsy': 4.1974,\n",
       "  'mepsz': 4.2919,\n",
       "  'modes': [-25.82,\n",
       "   -0.29,\n",
       "   -0.09,\n",
       "   20.58,\n",
       "   22.82,\n",
       "   43.76,\n",
       "   74.84,\n",
       "   77.16,\n",
       "   77.66,\n",
       "   97.75,\n",
       "   98.41,\n",
       "   130.51,\n",
       "   151.09],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 160.472,\n",
       "  'avg_elec_mass': 0.55,\n",
       "  'avg_hole_mass': 1.18,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 21.52941155,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 5.06528327,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 16.54758437,\n",
       "  'max_ir_mode': 99.86,\n",
       "  'min_ir_mode': -0.5,\n",
       "  'n-Seebeck': -286.7233333333333,\n",
       "  'p-Seebeck': 271.9533333333333,\n",
       "  'n-powerfact': 4717.723333333333,\n",
       "  'p-powerfact': 1859.1733333333332,\n",
       "  'ncond': 56880.253333333334,\n",
       "  'pcond': 25006.233333333337,\n",
       "  'nkappa': 352824216666666.7,\n",
       "  'pkappa': 136178700000000.0,\n",
       "  'ehull': 0.0515,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Pb',\n",
       "    'a',\n",
       "    '21.978',\n",
       "    '-23.558',\n",
       "    '-0.0',\n",
       "    '-23.558',\n",
       "    '21.978',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-43.956'],\n",
       "   ['Br',\n",
       "    'f',\n",
       "    '-23.381',\n",
       "    '160.472',\n",
       "    '0.0',\n",
       "    '160.472',\n",
       "    '-23.381',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '46.762']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22721.xml target='_blank' >JVASP-22721</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '136',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.289,\n",
       "  'poisson': 0.39,\n",
       "  'raw_files': ['FD-ELAST,JVASP-22721.zip,https://ndownloader.figshare.com/files/23042255',\n",
       "   'DFPT,JVASP-22721.zip,https://ndownloader.figshare.com/files/22948937',\n",
       "   'OPT-LOPTICS,JVASP-22721.zip,https://ndownloader.figshare.com/files/24279962',\n",
       "   'OPT-Bandst,JVASP-22721.zip,https://ndownloader.figshare.com/files/23838428',\n",
       "   'TBMBJ,JVASP-22721.zip,https://ndownloader.figshare.com/files/23621303',\n",
       "   'DFT-SCF,JVASP-22721.zip,https://ndownloader.figshare.com/files/23286890'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 28.96,\n",
       "  'shear_modulus_gv': 9.13,\n",
       "  'mbj_bandgap': 3.414,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-862868',\n",
       "  'search': '-Br-Pb'},\n",
       " {'jid': 'JVASP-86154',\n",
       "  'spg_number': '123',\n",
       "  'spg_symbol': 'P4/mmm',\n",
       "  'formula': 'Fe2B',\n",
       "  'formation_energy_peratom': 0.07844,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.078736102710052,\n",
       "     0.3455178978461086,\n",
       "     -1.2653908903349018],\n",
       "    [-2.132788271076295, 3.493806983271207, -1.2653908912438732],\n",
       "    [-0.1751245281639534, -0.3455179000225879, 4.266923537353315]],\n",
       "   'coords': [[-0.5798923528419718, 2.7067673848946985, -1.2653280906797648],\n",
       "    [0.3988678558359515, 0.7871027304144389, 1.5007650000000317],\n",
       "    [2.3507223528419714, 0.787042615105301, 3.0014680906797646],\n",
       "    [1.3719621441640482, 2.7067072695855616, 0.23537499999996703],\n",
       "    [2.4382975, 0.9598324999999999, 0.8680699999999999],\n",
       "    [-0.6674675, 2.5339775, 0.8680699999999999]],\n",
       "   'elements': ['Fe', 'Fe', 'Fe', 'Fe', 'B', 'B'],\n",
       "   'abc': [4.284474, 4.284474, 4.284467],\n",
       "   'angles': [109.8494, 109.8493, 108.7175],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.764,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.95492,\n",
       "  'epsx': 321.2802,\n",
       "  'epsy': 311.0968,\n",
       "  'epsz': 318.8459,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.731999999999999,\n",
       "  'max_efg': 44.522,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '16809,160790',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.3628,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Fe',\n",
       "    'f',\n",
       "    '-41.715',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '44.522',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-2.807'],\n",
       "   ['B',\n",
       "    'd',\n",
       "    '-4.423',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-4.423',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '8.845']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86154.xml target='_blank' >JVASP-86154</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '123',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.721,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86154.zip,https://ndownloader.figshare.com/files/25258523',\n",
       "   'OPT-Bandst,JVASP-86154.zip,https://ndownloader.figshare.com/files/24011312',\n",
       "   'DFT-SCF,JVASP-86154.zip,https://ndownloader.figshare.com/files/23566802'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568748',\n",
       "  'search': '-B-Fe'},\n",
       " {'jid': 'JVASP-32197',\n",
       "  'spg_number': '57',\n",
       "  'spg_symbol': 'Pbcm',\n",
       "  'formula': 'HgHClO4',\n",
       "  'formation_energy_peratom': -0.23818,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.657,\n",
       "  'atoms': {'lattice_mat': [[4.726907981626234, -0.0, 0.0],\n",
       "    [-0.0, 7.2323563220826665, 0.0],\n",
       "    [0.0, 0.0, 11.391839244764064]],\n",
       "   'coords': [[2.060039454790427, 0.0, 8.54388],\n",
       "    [2.6668705452095756, 0.0, 2.84796],\n",
       "    [2.060039454790427, 3.61618, 8.54388],\n",
       "    [2.6668705452095756, 3.61618, 2.84796],\n",
       "    [2.1530902584647995, 5.42427, 4.701655837805779],\n",
       "    [2.1530902584647995, 1.80809, 0.9942641621942195],\n",
       "    [2.573819741535203, 1.80809, 6.690184162194217],\n",
       "    [2.573819741535203, 5.42427, 10.397575837805784],\n",
       "    [0.011202417499465812, 5.42427, 6.3461585644769265],\n",
       "    [0.011202417499465812, 1.80809, 10.741601435523073],\n",
       "    [4.715707582500534, 1.80809, 5.045681435523083],\n",
       "    [4.715707582500534, 5.42427, 0.6502385644769227],\n",
       "    [1.9851975352794893, 1.80809, 7.507091833426443],\n",
       "    [0.32582651858581924, 4.211404183443693, 1.4649667803664912],\n",
       "    [0.32582651858581924, 3.0209558165563024, 4.23095321963351],\n",
       "    [4.40108348141418, 0.5952241834436973, 9.92687321963351],\n",
       "    [4.40108348141418, 6.637135816556307, 7.160886780366489],\n",
       "    [3.1861963035651812, 5.42427, 0.5585324634825565],\n",
       "    [3.1861963035651812, 1.80809, 5.137387536517444],\n",
       "    [1.5407136964348194, 5.42427, 6.25445246348256],\n",
       "    [0.32582651858581924, 0.5952241834436973, 4.23095321963351],\n",
       "    [0.32582651858581924, 6.637135816556307, 1.4649667803664912],\n",
       "    [4.40108348141418, 4.211404183443693, 7.160886780366489],\n",
       "    [4.40108348141418, 3.0209558165563024, 9.92687321963351],\n",
       "    [2.741712464720507, 5.42427, 3.884748166573557],\n",
       "    [2.741712464720507, 1.80809, 1.8111718334264453],\n",
       "    [1.9851975352794893, 5.42427, 9.580668166573558],\n",
       "    [1.5407136964348194, 1.80809, 10.83330753651744]],\n",
       "   'elements': ['Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.72691, 7.23236, 11.39184],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [13.05, 3.68, 3.41], 'n': [5.46, 0.45, 0.92]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -2.25797,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '59874',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -228.12333333333333,\n",
       "  'p-Seebeck': 410.7166666666667,\n",
       "  'n-powerfact': 1540.1366666666665,\n",
       "  'p-powerfact': 597.56,\n",
       "  'ncond': 26806.62,\n",
       "  'pcond': 3598.963333333333,\n",
       "  'nkappa': 122542443666666.67,\n",
       "  'pkappa': 37835571000000.01,\n",
       "  'ehull': 0.1241,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['H',\n",
       "    'd',\n",
       "    '0.072',\n",
       "    '0.0',\n",
       "    '-20.456',\n",
       "    '0.0',\n",
       "    '-12.181',\n",
       "    '-0.0',\n",
       "    '-20.456',\n",
       "    '-0.0',\n",
       "    '12.109'],\n",
       "   ['O',\n",
       "    'd',\n",
       "    '-106.49',\n",
       "    '-0.0',\n",
       "    '71.41',\n",
       "    '-0.0',\n",
       "    '75.072',\n",
       "    '-0.0',\n",
       "    '71.41',\n",
       "    '-0.0',\n",
       "    '31.419'],\n",
       "   ['O',\n",
       "    'e',\n",
       "    '-69.288',\n",
       "    '-45.319',\n",
       "    '37.754',\n",
       "    '-45.319',\n",
       "    '88.933',\n",
       "    '-130.479',\n",
       "    '37.754',\n",
       "    '-130.479',\n",
       "    '-19.645'],\n",
       "   ['Cl',\n",
       "    'd',\n",
       "    '69.336',\n",
       "    '-0.0',\n",
       "    '167.761',\n",
       "    '-0.0',\n",
       "    '144.788',\n",
       "    '0.0',\n",
       "    '167.761',\n",
       "    '0.0',\n",
       "    '-214.124'],\n",
       "   ['Hg',\n",
       "    'c',\n",
       "    '253.238',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-366.765',\n",
       "    '-400.202',\n",
       "    '-0.0',\n",
       "    '-400.202',\n",
       "    '113.527']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-32197.xml target='_blank' >JVASP-32197</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '57',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.134,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-32197.zip,https://ndownloader.figshare.com/files/23324534'],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-24294',\n",
       "  'search': '-Cl-H-Hg-O'},\n",
       " {'jid': 'JVASP-16112',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'YbAsPd',\n",
       "  'formation_energy_peratom': -1.05977,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.4588203388948178, -5.990852162618142, 0.0],\n",
       "    [3.4588203388948178, 5.990852162618142, 0.0],\n",
       "    [0.0, 0.0, 4.176299984910016]],\n",
       "   'coords': [[2.0040642534731608, 3.471139964762722, 2.08815],\n",
       "    [2.909511493053677, -6.653271841103684e-17, 2.08815],\n",
       "    [2.004064253473161, -3.471139964762722, 2.08815],\n",
       "    [3.45882, -1.9969539938999616, 0.0],\n",
       "    [3.45882, 1.9969539938999614, 0.0],\n",
       "    [0.0, 0.0, 2.08815],\n",
       "    [0.8370691038088164, -1.4498457394585835, 0.0],\n",
       "    [5.24350179238237, -2.035967361012443e-16, 0.0],\n",
       "    [0.8370691038088163, 1.4498457394585833, 0.0]],\n",
       "   'elements': ['Yb', 'Yb', 'Yb', 'As', 'As', 'As', 'Pd', 'Pd', 'Pd'],\n",
       "   'abc': [6.917638, 6.917638, 4.1763],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -2.47924,\n",
       "  'epsx': 86.5805,\n",
       "  'epsy': 86.5805,\n",
       "  'epsz': 54.4313,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 188.054,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '71620',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 11.823333333333332,\n",
       "  'p-Seebeck': 11.5,\n",
       "  'n-powerfact': 352.18,\n",
       "  'p-powerfact': 346.15333333333336,\n",
       "  'ncond': 2127000.8666666667,\n",
       "  'pcond': 2141524.1999999997,\n",
       "  'nkappa': 3068777266666666.5,\n",
       "  'pkappa': 3088927300000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Yb',\n",
       "    'g',\n",
       "    '16.867',\n",
       "    '3.853',\n",
       "    '-0.0',\n",
       "    '3.853',\n",
       "    '21.316',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-38.184'],\n",
       "   ['As',\n",
       "    'c',\n",
       "    '94.027',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '94.027',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-188.054'],\n",
       "   ['As',\n",
       "    'b',\n",
       "    '-43.48',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-43.48',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '86.96'],\n",
       "   ['Pd',\n",
       "    'f',\n",
       "    '-5.183',\n",
       "    '2.673',\n",
       "    '-0.0',\n",
       "    '2.673',\n",
       "    '-8.27',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '13.452']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-16112.xml target='_blank' >JVASP-16112</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 10.2,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-16112.zip,https://ndownloader.figshare.com/files/24250304',\n",
       "   'OPT-Bandst,JVASP-16112.zip,https://ndownloader.figshare.com/files/23812607',\n",
       "   'DFT-SCF,JVASP-16112.zip,https://ndownloader.figshare.com/files/23242244'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8953',\n",
       "  'search': '-As-Pd-Yb'},\n",
       " {'jid': 'JVASP-85557',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'EuCuBi',\n",
       "  'formation_energy_peratom': -0.45383,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.551532451660252, -1.52351506e-08, -0.0],\n",
       "    [-2.2757657515047898, 3.941742290333847, -0.0],\n",
       "    [-0.0, 0.0, 8.042228932911513]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 4.021115],\n",
       "    [2.275765609099978, 1.3139120194200127, 2.0105575],\n",
       "    [-5.6090999782121054e-06, 2.6278279805799873, 6.0316725],\n",
       "    [-5.6090999782121054e-06, 2.6278279805799873, 2.0105575],\n",
       "    [2.275765609099978, 1.3139120194200127, 6.0316725]],\n",
       "   'elements': ['Eu', 'Eu', 'Cu', 'Cu', 'Bi', 'Bi'],\n",
       "   'abc': [4.55153, 4.551532, 8.04223],\n",
       "   'angles': [90.0, 90.0, 120.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -1.33869,\n",
       "  'epsx': 73.5427,\n",
       "  'epsy': 73.5427,\n",
       "  'epsz': 41.4971,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 129.319,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '58772',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Eu',\n",
       "    'a',\n",
       "    '9.205',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '9.208',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-18.413'],\n",
       "   ['Cu',\n",
       "    'c',\n",
       "    '-2.136',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-2.139',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '4.275'],\n",
       "   ['Bi',\n",
       "    'd',\n",
       "    '64.659',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '64.66',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-129.319']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85557.xml target='_blank' >JVASP-85557</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 9.771,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85557.zip,https://ndownloader.figshare.com/files/25255208',\n",
       "   'OPT-Bandst,JVASP-85557.zip,https://ndownloader.figshare.com/files/24008501',\n",
       "   'DFT-SCF,JVASP-85557.zip,https://ndownloader.figshare.com/files/23546600'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-635456',\n",
       "  'search': '-Bi-Cu-Eu'},\n",
       " {'jid': 'JVASP-43739',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'LiFeF3',\n",
       "  'formation_energy_peratom': -2.4143,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.80754625599962, 0.0, 0.0],\n",
       "    [-1.40377312799981, 4.7836597843710305, 0.0],\n",
       "    [0.0, 0.0, 7.2525148301852]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 3.626255],\n",
       "    [3.849448252281043e-06, 2.3398538557069197, 1.8131275],\n",
       "    [1.403776150551748, 2.4438061442930814, 5.4393825],\n",
       "    [2.3508023183836447e-06, 0.9060513341709764, 5.4393825],\n",
       "    [2.203162558841319e-06, 3.45087258123338, 4.153588534233781],\n",
       "    [2.203162558841319e-06, 3.45087258123338, 6.72517646576622],\n",
       "    [1.4037777968374419, 1.3327874187666198, 3.0989214657662205],\n",
       "    [1.4037776491976819, 3.8776086658290247, 1.8131275],\n",
       "    [1.4037777968374419, 1.3327874187666198, 0.5273335342337797]],\n",
       "   'elements': ['Li', 'Li', 'Fe', 'Fe', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [2.80755, 4.985376, 7.25251],\n",
       "   'angles': [90.0, 90.0, 106.3544],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -3.39487,\n",
       "  'epsx': 69.9429,\n",
       "  'epsy': 19.7002,\n",
       "  'epsz': 90.3237,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.784,\n",
       "  'max_efg': 60.924,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -3.230000000000001,\n",
       "  'p-Seebeck': -3.646666666666668,\n",
       "  'n-powerfact': 135.8166666666667,\n",
       "  'p-powerfact': 141.6266666666667,\n",
       "  'ncond': 265004.5,\n",
       "  'pcond': 266094.3,\n",
       "  'nkappa': 439763286666666.7,\n",
       "  'pkappa': 439506898666666.7,\n",
       "  'ehull': 0.0711,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'a',\n",
       "    '0.026',\n",
       "    '-0.001',\n",
       "    '-0.0',\n",
       "    '-0.001',\n",
       "    '0.171',\n",
       "    '0.382',\n",
       "    '-0.0',\n",
       "    '0.382',\n",
       "    '-0.197'],\n",
       "   ['Fe',\n",
       "    'c',\n",
       "    '-48.629',\n",
       "    '0.001',\n",
       "    '0.0',\n",
       "    '0.001',\n",
       "    '-12.295',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '60.924'],\n",
       "   ['F',\n",
       "    'c',\n",
       "    '0.046',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '30.561',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-30.607'],\n",
       "   ['F',\n",
       "    'f',\n",
       "    '20.278',\n",
       "    '-0.001',\n",
       "    '0.0',\n",
       "    '-0.001',\n",
       "    '-16.89',\n",
       "    '-36.63',\n",
       "    '0.0',\n",
       "    '-36.63',\n",
       "    '-3.389']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43739.xml target='_blank' >JVASP-43739</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.084,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-43739.zip,https://ndownloader.figshare.com/files/24820895',\n",
       "   'OPT-Bandst,JVASP-43739.zip,https://ndownloader.figshare.com/files/23946218',\n",
       "   'TBMBJ,JVASP-43739.zip,https://ndownloader.figshare.com/files/23667422',\n",
       "   'DFT-SCF,JVASP-43739.zip,https://ndownloader.figshare.com/files/23376362'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-777362',\n",
       "  'search': '-F-Fe-Li'},\n",
       " {'jid': 'JVASP-3828',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'K2TcCl6',\n",
       "  'formation_energy_peratom': -1.41944,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.995,\n",
       "  'atoms': {'lattice_mat': [[5.9690622474184964,\n",
       "     -1.1066219e-08,\n",
       "     3.4462392603140075],\n",
       "    [1.9896877282731853, 5.627685254244981, 3.4462392603140075],\n",
       "    [0.0, 0.0, 6.892478520628015]],\n",
       "   'coords': [[5.9690625, 4.2207675, 10.33872],\n",
       "    [1.9896875, 1.4069225, 3.44624],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.955404393016052, 4.261960944272541, 8.6660514269227],\n",
       "    [2.955404393016052, 4.261960944272541, 5.1189085730773005],\n",
       "    [5.003345606983949, 1.3657290557274582, 8.6660514269227],\n",
       "    [5.003345606983949, 1.3657290557274582, 5.1189085730773005],\n",
       "    [6.027318787179027, 4.26196094428198, 6.89248],\n",
       "    [1.9314312128209719, 1.3657290557180204, 6.892479999999999]],\n",
       "   'elements': ['K', 'K', 'Tc', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],\n",
       "   'abc': [6.892478, 6.892484, 6.89248],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [1.79, 1.79, 1.79], 'n': [1.8, 1.8, 1.8]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -2.04081,\n",
       "  'epsx': 21.5606,\n",
       "  'epsy': 21.5606,\n",
       "  'epsz': 21.5606,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.669,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 1.8,\n",
       "  'avg_hole_mass': 1.79,\n",
       "  'icsd': '22096',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 7.80335154,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.59175016,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 4.21160138,\n",
       "  'max_ir_mode': 1.24,\n",
       "  'min_ir_mode': 0.17,\n",
       "  'n-Seebeck': -321.67,\n",
       "  'p-Seebeck': 337.12,\n",
       "  'n-powerfact': 1112.93,\n",
       "  'p-powerfact': 1391.84,\n",
       "  'ncond': 10755.93,\n",
       "  'pcond': 12246.78,\n",
       "  'nkappa': 73207750333333.33,\n",
       "  'pkappa': 91420257000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-3828.xml target='_blank' >JVASP-3828</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.789,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-3828.zip,https://ndownloader.figshare.com/files/22943855',\n",
       "   'OPT-LOPTICS,JVASP-3828.zip,https://ndownloader.figshare.com/files/24041261',\n",
       "   'OPT-Bandst,JVASP-3828.zip,https://ndownloader.figshare.com/files/23716922',\n",
       "   'TBMBJ,JVASP-3828.zip,https://ndownloader.figshare.com/files/23572157',\n",
       "   'DFT-SCF,JVASP-3828.zip,https://ndownloader.figshare.com/files/23125838'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-27632',\n",
       "  'search': '-Cl-K-Tc'},\n",
       " {'jid': 'JVASP-91564',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'SmSb2Au',\n",
       "  'formation_energy_peratom': -0.69108,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.441434772806991, 0.0, -0.0],\n",
       "    [-0.0, 4.441434772806991, -0.0],\n",
       "    [-0.0, -0.0, 10.155615533487307]],\n",
       "   'coords': [[3.3310725000000003, 3.3310725000000003, 7.638659179091814],\n",
       "    [1.1103575, 1.1103575, 2.5169608209081855],\n",
       "    [1.1103575, 3.3310725000000003, 0.0],\n",
       "    [3.3310725000000003, 1.1103575, 0.0],\n",
       "    [3.3310725000000003, 3.3310725000000003, 3.2065690710492083],\n",
       "    [1.1103575, 1.1103575, 6.949050928950792],\n",
       "    [1.1103575, 3.3310725000000003, 5.07781],\n",
       "    [3.3310725000000003, 1.1103575, 5.07781]],\n",
       "   'elements': ['Sm', 'Sm', 'Sb', 'Sb', 'Sb', 'Sb', 'Au', 'Au'],\n",
       "   'abc': [4.44143, 4.44143, 10.15562],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -2.41419,\n",
       "  'epsx': 119.4179,\n",
       "  'epsy': 119.4179,\n",
       "  'epsz': 73.2041,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0371,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91564.xml target='_blank' >JVASP-91564</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 9.795,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079703',\n",
       "  'search': '-Au-Sb-Sm'},\n",
       " {'jid': 'JVASP-97732',\n",
       "  'spg_number': '141',\n",
       "  'spg_symbol': 'I4_1/amd',\n",
       "  'formula': 'LaMgSi2',\n",
       "  'formation_energy_peratom': -0.59934,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.2978053886009535,\n",
       "     -1.219726e-10,\n",
       "     -0.4987340953770937],\n",
       "    [-0.0578751440730091, 4.297415270882042, -0.4987340951490645],\n",
       "    [-0.0021584320018669, -0.0021877016801953, 18.748780824850144]],\n",
       "   'coords': [[2.308277281815644, 3.428596419884262, 10.507747570329029],\n",
       "    [1.278314781815644, 0.20662641988426267, 1.6320875703290283],\n",
       "    [2.959455218184356, 4.0886035801157385, 16.119232429670973],\n",
       "    [1.9294927181843562, 0.8666335801157377, 7.243572429670972],\n",
       "    [1.5752942912814574, 2.685675023041088, 4.191313418487095],\n",
       "    [3.7524782087185433, 0.5362949769589122, 4.185616581512905],\n",
       "    [0.48529179128145683, 3.758935023041088, 13.565703418487093],\n",
       "    [2.6624757087185427, 1.6095549769589121, 13.560006581512907],\n",
       "    [0.04477138544857723, 1.1343992740564406, 9.769523393324663],\n",
       "    [0.9830311145514228, 2.0853807259435593, 17.85491660667534],\n",
       "    [0.7154354225618839, 1.8141567441466115, 15.548927736786986],\n",
       "    [0.3123670774381162, 1.4056232558533883, 12.075512263213014],\n",
       "    [4.192998614551422, 3.1608307259435593, 7.981796606675339],\n",
       "    [3.254738885448578, 2.2098492740564404, -0.10359660667533932],\n",
       "    [3.5223345774381154, 2.4810732558533877, 2.2023922632130124],\n",
       "    [3.925402922561885, 2.8896067441466124, 5.675807736786988]],\n",
       "   'elements': ['La',\n",
       "    'La',\n",
       "    'La',\n",
       "    'La',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si'],\n",
       "   'abc': [4.32665, 4.32665, 18.74878],\n",
       "   'angles': [96.6258, 96.6258, 90.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.0285,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '246386',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97732.xml target='_blank' >JVASP-97732</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '141',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.208,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568173',\n",
       "  'search': '-La-Mg-Si'},\n",
       " {'jid': 'JVASP-43842',\n",
       "  'spg_number': '5',\n",
       "  'spg_symbol': 'C2',\n",
       "  'formula': 'V6O7F5',\n",
       "  'formation_energy_peratom': -2.68429,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.6566535839693755,\n",
       "     -0.1060449071103014,\n",
       "     -0.0160380703784252],\n",
       "    [-0.1060449071103014, 4.6566535839693755, 0.0160380703784252],\n",
       "    [-0.0320712536680033, 0.0320712536680033, 9.009243733314634]],\n",
       "   'coords': [[4.587672503283319, -0.08843053817109178, 0.05876105765548931],\n",
       "    [0.11279239310306531, 0.1341723717230655, 3.003076996920029],\n",
       "    [-0.10981051679109176, 4.60905248190332, 5.947392936184505],\n",
       "    [2.3615505795783087, 2.0799588761673666, 1.3862881349925438],\n",
       "    [2.2443971050410005, 2.2978470836610003, 7.507696996920029],\n",
       "    [2.058578897547367, 2.382930558198309, 4.61986585884745],\n",
       "    [3.7400627458110742, 0.8115761784836085, 1.5043833265925786],\n",
       "    [3.1382701873666337, 3.223366380382779, 6.016425537679855],\n",
       "    [3.1699164338327788, 3.191720133916634, 8.99895944692016],\n",
       "    [1.337038187949405, 1.336801272513656, 8.988082411605536],\n",
       "    [1.4408189132228955, 1.4621988918428954, 3.003076996920029],\n",
       "    [0.7901961677936082, 3.761442756501074, 4.501779676487456],\n",
       "    [1.283351261823656, 1.390488198639405, 6.027320591474499],\n",
       "    [3.665603480538512, 0.8530235009063819, 7.490535948465043],\n",
       "    [0.8883503140462348, 3.694949292884415, 1.5291450072464157],\n",
       "    [0.799573490216382, 3.719053491228512, 7.524867054614928],\n",
       "    [3.1935750178224347, 3.2149549964424353, 3.003076996920029],\n",
       "    [3.6735692821944155, 0.9097303247362348, 4.477017995833556]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.657885, 4.657885, 9.009354],\n",
       "   'angles': [89.5942, 90.4058, 92.6096],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -5.81063,\n",
       "  'epsx': 162.0784,\n",
       "  'epsy': 162.0784,\n",
       "  'epsz': 229.0386,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 10.204999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 10.1,\n",
       "  'p-Seebeck': 9.17,\n",
       "  'n-powerfact': 326.65333333333336,\n",
       "  'p-powerfact': 347.48333333333335,\n",
       "  'ncond': 148916.78,\n",
       "  'pcond': 148224.3933333333,\n",
       "  'nkappa': 189434326666666.75,\n",
       "  'pkappa': 188362563333333.47,\n",
       "  'ehull': 0.0312,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43842.xml target='_blank' >JVASP-43842</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '5',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.36,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-43842.zip,https://ndownloader.figshare.com/files/24821120',\n",
       "   'OPT-Bandst,JVASP-43842.zip,https://ndownloader.figshare.com/files/23946542',\n",
       "   'DFT-SCF,JVASP-43842.zip,https://ndownloader.figshare.com/files/23376590'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-777692',\n",
       "  'search': '-F-O-V'},\n",
       " {'jid': 'JVASP-98494',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'Nd3S2Br5',\n",
       "  'formation_energy_peratom': -2.09659,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.895,\n",
       "  'atoms': {'lattice_mat': [[6.8653064706239855, 0.0, 0.0],\n",
       "    [0.0, 7.2392480328363975, 0.0],\n",
       "    [0.0, 0.0, 22.57598926553649]],\n",
       "   'coords': [[0.38142694851859865, 6.9021700978827525, 5.6439975],\n",
       "    [3.0512280514814005, 3.2825450978827524, 5.6439975],\n",
       "    [6.483883051481401, 0.3370799021172484, 16.9319925],\n",
       "    [0.3724829244241682, 2.750202652024197, 2.326740494236144],\n",
       "    [3.805137924424169, 0.8694223479758031, 20.249249505763864],\n",
       "    [3.0601720755758324, 6.369827652024197, 8.961254505763858],\n",
       "    [6.492827075575831, 4.489047347975803, 13.614735494236138],\n",
       "    [6.492827075575831, 4.489047347975803, 20.249249505763864],\n",
       "    [3.0601720755758324, 6.369827652024197, 2.326740494236144],\n",
       "    [3.805137924424169, 0.8694223479758031, 13.614735494236138],\n",
       "    [0.3724829244241682, 2.750202652024197, 8.961254505763858],\n",
       "    [3.8140819485185995, 3.956704902117248, 16.9319925],\n",
       "    [4.766249370534837, 6.034902067233151, 18.64256008534084],\n",
       "    [1.333594370534836, 4.823972932766849, 7.354565085340836],\n",
       "    [4.766249370534837, 6.034902067233151, 15.22142491465916],\n",
       "    [2.0990606294651633, 1.2043479327668483, 3.9334299146591643],\n",
       "    [5.531715629465163, 2.415277067233153, 18.64256008534084],\n",
       "    [5.531715629465163, 2.415277067233153, 15.22142491465916],\n",
       "    [2.0990606294651633, 1.2043479327668483, 7.354565085340836],\n",
       "    [1.333594370534836, 4.823972932766849, 3.9334299146591643],\n",
       "    [2.4191465970467965, 3.489610296678728, 19.885166624649194],\n",
       "    [4.344572586857933, 6.022600694005827, 5.6439975],\n",
       "    [0.9119175868579347, 4.8362743059941735, 16.9319925],\n",
       "    [5.953392413142066, 2.4029756940058267, 5.6439975],\n",
       "    [1.1240065435767828, 4.9418629870798565, 10.837778439603264],\n",
       "    [2.4191465970467965, 3.489610296678728, 13.978818375350807],\n",
       "    [4.556661543576782, 5.917012012920144, 11.73821156039673],\n",
       "    [5.741303456423219, 2.2973870129201446, 22.12577343960327],\n",
       "    [5.741303456423219, 2.2973870129201446, 11.73821156039673],\n",
       "    [2.3086484564232164, 1.3222379870798564, 10.837778439603264],\n",
       "    [4.556661543576782, 5.917012012920144, 22.12577343960327],\n",
       "    [1.1240065435767828, 4.9418629870798565, 0.4502165603967342],\n",
       "    [2.5207374131420672, 1.216649305994173, 16.9319925],\n",
       "    [1.0135084029532033, 7.10923529667873, 13.978818375350807],\n",
       "    [4.446163402953203, 3.74963970332127, 8.597171624649192],\n",
       "    [4.446163402953203, 3.74963970332127, 2.6908233753508064],\n",
       "    [1.0135084029532033, 7.10923529667873, 19.885166624649194],\n",
       "    [5.851801597046797, 0.130014703321272, 8.597171624649192],\n",
       "    [2.3086484564232164, 1.3222379870798564, 0.4502165603967342],\n",
       "    [5.851801597046797, 0.130014703321272, 2.6908233753508064]],\n",
       "   'elements': ['Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br'],\n",
       "   'abc': [6.86531, 7.23925, 22.57599],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
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       "    '',\n",
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       "    '',\n",
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       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.19508,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '60134',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98494.xml target='_blank' >JVASP-98494</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.306,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 40,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-28297',\n",
       "  'search': '-Br-Nd-S'},\n",
       " {'jid': 'JVASP-89901',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'Ho3Co2Ge4',\n",
       "  'formation_energy_peratom': -0.73138,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, -4.138745997871442, 0.0],\n",
       "    [-5.0505114587023, 2.069372998935721, 1.600400626423304],\n",
       "    [0.038706858900521, 0.0, -7.985797720506483]],\n",
       "   'coords': [[-3.7820613632253055,\n",
       "     -5.825384383524871e-06,\n",
       "     -1.2509123177075643],\n",
       "    [-1.229738636774694, -2.069374174615617, -5.134487682292436],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-3.081021099618071, -3.0742235802434908e-06, -4.020441450383938],\n",
       "    [-1.9307789003819298, -2.06937692577642, -2.3649585496160626],\n",
       "    [-0.9493069139181792, -9.55030696956354e-07, -2.86542891421555],\n",
       "    [-4.062493086081822, -2.069379044969302, -3.51997108578445],\n",
       "    [-2.0809911859294226, -2.069374993893446, 0.0166796091164725],\n",
       "    [-2.930808814070574, -5.006106552566317e-06, -6.402079609116473]],\n",
       "   'elements': ['Ho', 'Ho', 'Ho', 'Co', 'Co', 'Ge', 'Ge', 'Ge', 'Ge'],\n",
       "   'abc': [4.13875, 5.687814, 7.985894],\n",
       "   'angles': [106.5992, 90.0, 111.3353],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -2.7988,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89901.xml target='_blank' >JVASP-89901</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 8.999,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078740',\n",
       "  'search': '-Co-Ge-Ho'},\n",
       " {'jid': 'JVASP-4729',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'YAl3',\n",
       "  'formation_energy_peratom': 0.44663,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.039540340448831, -6.996688125797997, 0.0],\n",
       "    [4.039540340448831, 6.996688125797997, 0.0],\n",
       "    [0.0, 0.0, 4.2172644139946405]],\n",
       "   'coords': [[4.03954, 2.332234664459955, 1.054315],\n",
       "    [4.03954, -2.3322346644599548, 3.1629449999999997],\n",
       "    [1.4823682160096008, 0.8558505341507721, 1.054315],\n",
       "    [4.039539999999999, -5.285002925078318, 3.1629449999999997],\n",
       "    [1.4823682160096008, -0.855850534150772, 3.1629449999999997],\n",
       "    [6.596711783990398, 0.8558505341507746, 1.054315],\n",
       "    [4.039539999999999, 5.285002925078318, 1.054315],\n",
       "    [6.596711783990399, -0.8558505341507748, 3.1629449999999997]],\n",
       "   'elements': ['Y', 'Y', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al'],\n",
       "   'abc': [8.079081, 8.079081, 4.21726],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.012,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 100,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -2.20762,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.008,\n",
       "  'max_efg': 113.3,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '58220',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 1.2566666666666666,\n",
       "  'p-Seebeck': 0.956666666666667,\n",
       "  'n-powerfact': 154.24666666666667,\n",
       "  'p-powerfact': 89.25,\n",
       "  'ncond': 1901461.8333333333,\n",
       "  'pcond': 1905856.2,\n",
       "  'nkappa': 2704362566666666.5,\n",
       "  'pkappa': 2707275566666666.5,\n",
       "  'ehull': 0.9205,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Y',\n",
       "    'c',\n",
       "    '-56.65',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-56.649',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '113.3'],\n",
       "   ['Al',\n",
       "    'h',\n",
       "    '-2.487',\n",
       "    '-9.832',\n",
       "    '-0.0',\n",
       "    '-9.832',\n",
       "    '8.866',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-6.379']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-4729.xml target='_blank' >JVASP-4729</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 2.366,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-4729.zip,https://ndownloader.figshare.com/files/23722001',\n",
       "   'DFT-SCF,JVASP-4729.zip,https://ndownloader.figshare.com/files/23131586'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-11232',\n",
       "  'search': '-Al-Y'},\n",
       " {'jid': 'JVASP-97336',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'Sr2TaN3',\n",
       "  'formation_energy_peratom': -1.36257,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.498,\n",
       "  'atoms': {'lattice_mat': [[6.011380742775346, 1.178e-12, 0.2448679065871722],\n",
       "    [3.0056903713747767, 5.643798795292689, 0.122433948350887],\n",
       "    [0.0179573516761561, 6.10675e-11, 12.599829162193654]],\n",
       "   'coords': [[7.398228670753439, 4.333445286420507, 1.268670501043962],\n",
       "    [1.558895859821636, 2.2793221790002627, 4.58207909371565],\n",
       "    [7.476134140178365, 3.3644778209997384, 8.385050906284356],\n",
       "    [4.573565919935418, 3.3644778209997654, 11.004428134794674],\n",
       "    [4.401518670753482, 1.310354713579472, 7.446153179284312],\n",
       "    [1.636801329246562, 1.3103547135794922, 11.698459498956039],\n",
       "    [4.633511329246519, 4.3334452864205275, 5.520976820715692],\n",
       "    [4.461464080064584, 2.2793221790002356, 1.9627018652053283],\n",
       "    [7.63025304307823, 5.628593324613285, 10.84921867335952],\n",
       "    [1.4047769569217705, 0.015206675386713471, 2.1179113266404808],\n",
       "    [4.615583043078226, 0.01520667538668074, 4.426873646415479],\n",
       "    [4.419446956921772, 5.628593324613318, 8.54025635358452],\n",
       "    [6.024850000000001, 5.638650429390772, 9.694737504562147],\n",
       "    [7.2857976972424, 4.587780782003601, 6.096186409383669],\n",
       "    [4.2890876972423815, 1.0560192179963557, 12.273669538269841],\n",
       "    [1.0145600548134768, 1.8445338530520425, 1.6229957556890797],\n",
       "    [5.005799945186527, 1.8445338530520456, 4.92178597606281],\n",
       "    [8.020469945186521, 3.7992661469479563, 11.344134244310919],\n",
       "    [4.029230054813474, 3.7992661469479536, 8.04534402393719],\n",
       "    [3.0101800300568717, 4.661686598845685, 3.2723883713060564],\n",
       "    [6.024849969943126, 0.9821134011543147, 9.69474162869394],\n",
       "    [3.010179999999997, 0.005149570609225137, 3.2723924954378543],\n",
       "    [4.745942302757617, 4.587780782003642, 0.693460461730163],\n",
       "    [1.749232302757599, 1.056019217996398, 6.8709435906163305]],\n",
       "   'elements': ['Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N'],\n",
       "   'abc': [6.016365, 6.395439, 12.599843],\n",
       "   'angles': [88.8647, 87.5857, 61.9421],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 15,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.03343,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '96126',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97336.xml target='_blank' >JVASP-97336</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 6.188,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-17518',\n",
       "  'search': '-N-Sr-Ta'},\n",
       " {'jid': 'JVASP-63913',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4YRh',\n",
       "  'formation_energy_peratom': 0.81326,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.938310978448495, 4.938310978448495],\n",
       "    [4.938310978448495, 0.0, 4.938310978448495],\n",
       "    [4.938310978448495, 4.938310978448495, -0.0]],\n",
       "   'coords': [[6.159869937838619, 3.7167550004713354, 3.7167550004713354],\n",
       "    [6.159869937838619, 6.159869937838619, 6.159869937838619],\n",
       "    [3.7167550004713354, 6.159869937838619, 3.716755000471335],\n",
       "    [3.716755000471335, 3.716755000471335, 6.159869937838619],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.469155, 2.469155, 2.469155]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Y', 'Rh'],\n",
       "   'abc': [6.983825, 6.983825, 6.983825],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.093,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.25788,\n",
       "  'epsx': 209.0723,\n",
       "  'epsy': 209.0723,\n",
       "  'epsz': 209.0723,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.0939999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1203,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63913.xml target='_blank' >JVASP-63913</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.109,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63913.zip,https://ndownloader.figshare.com/files/24865373',\n",
       "   'OPT-Bandst,JVASP-63913.zip,https://ndownloader.figshare.com/files/23976131',\n",
       "   'DFT-SCF,JVASP-63913.zip,https://ndownloader.figshare.com/files/23471345'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-1b04c23a20c9d8b1',\n",
       "  'search': '-Ba-Rh-Y'},\n",
       " {'jid': 'JVASP-87903',\n",
       "  'spg_number': '71',\n",
       "  'spg_symbol': 'Immm',\n",
       "  'formula': 'BaSm2CoO5',\n",
       "  'formation_energy_peratom': -2.88803,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.589572288928588,\n",
       "     3.17402610937e-05,\n",
       "     -1.0373961279198578],\n",
       "    [-0.738846486921351, 5.276312512367877, -2.556822998983161],\n",
       "    [0.0404350926446023, 0.0248196503979643, 6.869191405195138]],\n",
       "   'coords': [[5.152097677156731e-07,\n",
       "     9.177600813226899e-08,\n",
       "     7.274881660978779e-07],\n",
       "    [2.665610714526193, 1.5820984891248713, 2.494607781845651],\n",
       "    [0.22555261506971944, 3.7190611350617635, 0.7803624760675467],\n",
       "    [1.4253479462071779, 2.638170268077198, -1.7971057797340781],\n",
       "    [0.8542515210821611, 3.1623118679570235, 2.955991408153697],\n",
       "    [2.0369112469289785, 2.1388481589498363, 0.3189795876378834],\n",
       "    [1.6773905442805903, 4.7062150540818095, -0.9250252924949846],\n",
       "    [1.2137721349078534, 0.5949448674810925, 4.199995980629762],\n",
       "    [-0.36941142906239166, 2.6381550924003965, -1.278413132603679]],\n",
       "   'elements': ['Ba', 'Sm', 'Sm', 'Co', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [3.73647, 5.909541, 6.869354],\n",
       "   'angles': [115.4777, 105.7821, 89.9988],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.519,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.57206,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.483,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '202974',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0296,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87903.xml target='_blank' >JVASP-87903</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '71',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 7.338,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-87903.zip,https://ndownloader.figshare.com/files/24012119',\n",
       "   'DFT-SCF,JVASP-87903.zip,https://ndownloader.figshare.com/files/23569313'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19248',\n",
       "  'search': '-Ba-Co-O-Sm'},\n",
       " {'jid': 'JVASP-49773',\n",
       "  'spg_number': '127',\n",
       "  'spg_symbol': 'P4/mbm',\n",
       "  'formula': 'LiTaO3',\n",
       "  'formation_energy_peratom': -2.82215,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.446,\n",
       "  'atoms': {'lattice_mat': [[5.41110393365202, 1.70722575218e-05, 0.0],\n",
       "    [1.70727518986e-05, 5.411117936788298, 0.0],\n",
       "    [0.0, 0.0, 3.942800365431583]],\n",
       "   'coords': [[-0.00016292779361777563, 2.7053671981998515, 1.9714],\n",
       "    [2.705157241334452, -0.00034870733578468073, 1.9714],\n",
       "    [5.4110184353114175, 6.609514902819141e-06, 0.0],\n",
       "    [2.705557499196525, 2.705486163039106, 0.0],\n",
       "    [0.0004254944691062564, 0.00030281424407162087, 1.9714],\n",
       "    [0.9548553825746996, 3.6604301002763115, 0.0],\n",
       "    [1.7508724321000302, 0.9549215744968276, 0.0],\n",
       "    [2.705852280902, 2.7059855911565927, 1.9714],\n",
       "    [3.6604819078945403, 4.456450832247423, 0.0],\n",
       "    [4.45638432139086, 1.7508353042006983, 0.0]],\n",
       "   'elements': ['Li', 'Li', 'Ta', 'Ta', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [5.4111, 5.41112, 3.9428],\n",
       "   'angles': [90.0, 90.0, 89.9996],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -6.71991,\n",
       "  'epsx': 5.4324,\n",
       "  'epsy': 5.4325,\n",
       "  'epsz': 5.3741,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 51.07,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1045,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'c',\n",
       "    '0.586',\n",
       "    '-0.756',\n",
       "    '0.0',\n",
       "    '-0.756',\n",
       "    '0.586',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-1.172'],\n",
       "   ['Ta',\n",
       "    'a',\n",
       "    '25.566',\n",
       "    '0.028',\n",
       "    '-0.0',\n",
       "    '0.028',\n",
       "    '25.505',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-51.07'],\n",
       "   ['O',\n",
       "    'b',\n",
       "    '-0.748',\n",
       "    '0.001',\n",
       "    '0.0',\n",
       "    '0.001',\n",
       "    '-0.752',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '1.5'],\n",
       "   ['O',\n",
       "    'g',\n",
       "    '-0.807',\n",
       "    '-9.351',\n",
       "    '-0.0',\n",
       "    '-9.351',\n",
       "    '-0.81',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '1.616']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-49773.xml target='_blank' >JVASP-49773</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '127',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.786,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-49773.zip,https://ndownloader.figshare.com/files/24825653',\n",
       "   'OPT-Bandst,JVASP-49773.zip,https://ndownloader.figshare.com/files/23947154',\n",
       "   'TBMBJ,JVASP-49773.zip,https://ndownloader.figshare.com/files/23670251',\n",
       "   'DFT-SCF,JVASP-49773.zip,https://ndownloader.figshare.com/files/23422157'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-754345',\n",
       "  'search': '-Li-O-Ta'},\n",
       " {'jid': 'JVASP-3534',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'BiClO',\n",
       "  'formation_energy_peratom': -1.39849,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.87,\n",
       "  'atoms': {'lattice_mat': [[3.9274082409870625, 0.0, 0.0],\n",
       "    [0.0, 3.9274082409870625, 0.0],\n",
       "    [0.0, 0.0, 7.402826599446875]],\n",
       "   'coords': [[0.0, 1.963705, 6.1279904945117645],\n",
       "    [1.963705, 0.0, 1.2748395054882358],\n",
       "    [1.963705, 0.0, 4.792007670369759],\n",
       "    [0.0, 1.963705, 2.6108223296302393],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.963705, 1.963705, 0.0]],\n",
       "   'elements': ['Bi', 'Bi', 'Cl', 'Cl', 'O', 'O'],\n",
       "   'abc': [3.92741, 3.92741, 7.40283],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 0.01,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[135.4, 69.4, 36.9, 0.0, 0.0, 0.0],\n",
       "   [69.4, 135.4, 36.9, 0.0, 0.0, 0.0],\n",
       "   [36.9, 36.9, 51.0, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 59.5, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 25.7, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 25.7]],\n",
       "  'effective_masses_300K': {'p': [1.34, 1.34, 6.41], 'n': [0.31, 0.31, 0.69]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -2.91149,\n",
       "  'epsx': 6.6806,\n",
       "  'epsy': 6.6806,\n",
       "  'epsz': 5.6814,\n",
       "  'mepsx': 5.0374,\n",
       "  'mepsy': 5.0374,\n",
       "  'mepsz': 4.3222,\n",
       "  'modes': [-0.07,\n",
       "   -0.07,\n",
       "   -0.02,\n",
       "   72.65,\n",
       "   89.7,\n",
       "   129.81,\n",
       "   145.37,\n",
       "   146.66,\n",
       "   196.01,\n",
       "   296.44,\n",
       "   394.44,\n",
       "   446.7,\n",
       "   473.34],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 113.795,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '24608,74502,29143',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 50.97807952,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 6.53000161,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 44.44807791,\n",
       "  'max_ir_mode': 1.18,\n",
       "  'min_ir_mode': 0.25,\n",
       "  'n-Seebeck': -100.67,\n",
       "  'p-Seebeck': 406.1966666666667,\n",
       "  'n-powerfact': 736.7600000000001,\n",
       "  'p-powerfact': 2354.7133333333336,\n",
       "  'ncond': 70452.59666666666,\n",
       "  'pcond': 14249.86,\n",
       "  'nkappa': 138351277666666.67,\n",
       "  'pkappa': 151621532666666.66,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Bi',\n",
       "    'c',\n",
       "    '56.897',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '56.897',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-113.795'],\n",
       "   ['Cl',\n",
       "    'c',\n",
       "    '16.404',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '16.404',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-32.807'],\n",
       "   ['O',\n",
       "    'a',\n",
       "    '1.043',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '1.043',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-2.086']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-3534.xml target='_blank' >JVASP-3534</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 71.05,\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 7.575,\n",
       "  'poisson': 0.27,\n",
       "  'raw_files': ['FD-ELAST,JVASP-3534.zip,https://ndownloader.figshare.com/files/22977647',\n",
       "   'DFPT,JVASP-3534.zip,https://ndownloader.figshare.com/files/22943672',\n",
       "   'OPT-LOPTICS,JVASP-3534.zip,https://ndownloader.figshare.com/files/24040661',\n",
       "   'OPT-Bandst,JVASP-3534.zip,https://ndownloader.figshare.com/files/23714705',\n",
       "   'TBMBJ,JVASP-3534.zip,https://ndownloader.figshare.com/files/23571686',\n",
       "   'DFT-SCF,JVASP-3534.zip,https://ndownloader.figshare.com/files/23154050'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 67.58,\n",
       "  'shear_modulus_gv': 34.09,\n",
       "  'mbj_bandgap': 4.005,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-22939',\n",
       "  'search': '-Bi-Cl-O'},\n",
       " {'jid': 'JVASP-15831',\n",
       "  'spg_number': '122',\n",
       "  'spg_symbol': 'I-42d',\n",
       "  'formula': 'CrS2',\n",
       "  'formation_energy_peratom': -0.43786,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.706274547749194,\n",
       "     -2.10245491e-08,\n",
       "     -2.1404636672756783],\n",
       "    [-0.9735048787929298, 4.604486616716391, -2.1404637322300113],\n",
       "    [-0.0466096188361007, -0.0574948845558128, 6.141634130200851]],\n",
       "   'coords': [[0.42313749999999994, 3.4246225000000003, 0.930355],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [3.2943051875898597, 4.014556250065905, -2.2284916440729523],\n",
       "    [2.7930031253695633, 0.4935201986576979, 3.018971643830126],\n",
       "    [1.3483523124101406, 1.7123112499340953, -0.051843355927047606],\n",
       "    [-0.06334062536956221, 2.8736123013423023, 2.9827833561698736]],\n",
       "   'elements': ['Cr', 'Cr', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [5.170159, 5.170164, 6.142076],\n",
       "   'angles': [114.8901, 114.8902, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.972,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[33.3, 6.5, 13.3, 0.0, -0.0, 0.0],\n",
       "   [6.5, 33.3, 13.3, 0.0, -0.0, 0.0],\n",
       "   [13.3, 13.3, 54.1, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 15.2, -0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 13.7, -0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -0.0, 13.7]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -4.23156,\n",
       "  'epsx': 90.8823,\n",
       "  'epsy': 94.615,\n",
       "  'epsz': 118.3215,\n",
       "  'mepsx': 156.9486,\n",
       "  'mepsy': 163.3018,\n",
       "  'mepsz': 204.101,\n",
       "  'modes': [-0.13,\n",
       "   -0.13,\n",
       "   0.07,\n",
       "   70.18,\n",
       "   77.58,\n",
       "   112.67,\n",
       "   113.15,\n",
       "   119.1,\n",
       "   127.05,\n",
       "   139.35,\n",
       "   139.8,\n",
       "   141.24,\n",
       "   149.67,\n",
       "   279.4,\n",
       "   314.22,\n",
       "   345.29,\n",
       "   358.52,\n",
       "   366.21,\n",
       "   370.52,\n",
       "   373.25,\n",
       "   379.21,\n",
       "   387.0,\n",
       "   387.04],\n",
       "  'magmom_outcar': 3.6980000000000004,\n",
       "  'max_efg': 9.531,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -3.1266666666666665,\n",
       "  'p-Seebeck': -1.5666666666666662,\n",
       "  'n-powerfact': 66.74333333333333,\n",
       "  'p-powerfact': 87.49333333333334,\n",
       "  'ncond': 541034.0666666668,\n",
       "  'pcond': 540832.5966666667,\n",
       "  'nkappa': 907888450000000.4,\n",
       "  'pkappa': 903886986666666.5,\n",
       "  'ehull': 0.2317,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Cr',\n",
       "    'a',\n",
       "    '-0.733',\n",
       "    '0.621',\n",
       "    '1.109',\n",
       "    '0.621',\n",
       "    '-0.464',\n",
       "    '1.368',\n",
       "    '1.109',\n",
       "    '1.368',\n",
       "    '1.197'],\n",
       "   ['S',\n",
       "    'd',\n",
       "    '-9.531',\n",
       "    '-1.213',\n",
       "    '5.628',\n",
       "    '-1.213',\n",
       "    '9.248',\n",
       "    '-2.666',\n",
       "    '5.628',\n",
       "    '-2.666',\n",
       "    '0.283']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15831.xml target='_blank' >JVASP-15831</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '122',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 2.923,\n",
       "  'poisson': 0.21,\n",
       "  'raw_files': ['FD-ELAST,JVASP-15831.zip,https://ndownloader.figshare.com/files/22989122',\n",
       "   'OPT-LOPTICS,JVASP-15831.zip,https://ndownloader.figshare.com/files/24248264',\n",
       "   'OPT-Bandst,JVASP-15831.zip,https://ndownloader.figshare.com/files/23816060',\n",
       "   'TBMBJ,JVASP-15831.zip,https://ndownloader.figshare.com/files/23609597',\n",
       "   'DFT-SCF,JVASP-15831.zip,https://ndownloader.figshare.com/files/23262077'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 20.77,\n",
       "  'shear_modulus_gv': 14.36,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mvc-7055',\n",
       "  'search': '-Cr-S'},\n",
       " {'jid': 'JVASP-43424',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'Li2MnCuO4',\n",
       "  'formation_energy_peratom': -1.70054,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.943521148997277,\n",
       "     0.0378885967678332,\n",
       "     -0.0703464895605594],\n",
       "    [0.3995841438596619, 5.930195040961223, -0.0703464883907561],\n",
       "    [-3.225383932998163, -3.0346902645402953, 4.098643477923074]],\n",
       "   'coords': [[-1.4129, 1.4477550000000001, 2.0141449999999996],\n",
       "    [1.5588600000000004, 1.4667000000000001, 1.97897],\n",
       "    [2.97176, 0.018945, -0.035175],\n",
       "    [3.1715500000000003, 2.984045, -0.07035],\n",
       "    [0.19979, 2.9651, -0.035175],\n",
       "    [1.3590700000000002, -1.4984, 2.0141449999999996],\n",
       "    [-1.61269, -1.517345, 2.04932],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.6302003350298557, 4.3329416136591306, 0.005283006285732371],\n",
       "    [0.12852065094036477, -0.052746830143509366, 1.967904134265473],\n",
       "    [0.30628204453440017, 3.087295779083729, 1.9033369937325788],\n",
       "    [4.775237629289459, 4.319250693724041, -0.05928413430317324],\n",
       "    [-1.6575176292894596, -1.385850693724041, 4.017224134303174],\n",
       "    [2.8114379554655984, -0.15389577908372923, 2.0546030062674214],\n",
       "    [2.989199349059634, 2.986146830143509, 1.9900358657345267],\n",
       "    [1.4875196649701459, -1.399541613659132, 3.952656993714266]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.944057, 5.944063, 6.034175],\n",
       "   'angles': [123.0736, 123.0736, 85.7725],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.755,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.17018,\n",
       "  'epsx': 115.3842,\n",
       "  'epsy': 117.8914,\n",
       "  'epsz': 82.4333,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.471,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 16.446666666666665,\n",
       "  'p-Seebeck': 41.0,\n",
       "  'n-powerfact': 251.92999999999995,\n",
       "  'p-powerfact': 393.5466666666666,\n",
       "  'ncond': 78270.89,\n",
       "  'pcond': 81208.34333333334,\n",
       "  'nkappa': 280046866666666.5,\n",
       "  'pkappa': 277406853333333.25,\n",
       "  'ehull': 0.1199,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43424.xml target='_blank' >JVASP-43424</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.596,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-43424.zip,https://ndownloader.figshare.com/files/24812321',\n",
       "   'OPT-Bandst,JVASP-43424.zip,https://ndownloader.figshare.com/files/23945210',\n",
       "   'DFT-SCF,JVASP-43424.zip,https://ndownloader.figshare.com/files/23371511'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-776054',\n",
       "  'search': '-Cu-Li-Mn-O'},\n",
       " {'jid': 'JVASP-64130',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4VMo',\n",
       "  'formation_energy_peratom': 1.64033,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.902963178076943, 4.902963178076943],\n",
       "    [4.902963178076943, 0.0, 4.902963178076943],\n",
       "    [4.902963178076943, 4.902963178076943, -0.0]],\n",
       "   'coords': [[6.127595840990858, 3.6783241590091773, 3.6783241590091773],\n",
       "    [6.127595840990858, 6.127595840990858, 6.127595840990858],\n",
       "    [3.6783241590091773, 6.127595840990858, 3.6783241590091773],\n",
       "    [3.6783241590091773, 3.6783241590091773, 6.127595840990858],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.45148, 2.45148, 2.45148]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'V', 'Mo'],\n",
       "   'abc': [6.933833, 6.933833, 6.933833],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.639,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.43841,\n",
       "  'epsx': 279.9899,\n",
       "  'epsy': 279.9899,\n",
       "  'epsz': 279.9899,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.1159999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.6838,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64130.xml target='_blank' >JVASP-64130</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.904,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64130.zip,https://ndownloader.figshare.com/files/24861230',\n",
       "   'OPT-Bandst,JVASP-64130.zip,https://ndownloader.figshare.com/files/23977556',\n",
       "   'DFT-SCF,JVASP-64130.zip,https://ndownloader.figshare.com/files/23472653'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-fc3a2c49e0281fa2',\n",
       "  'search': '-Ba-Mo-V'},\n",
       " {'jid': 'JVASP-3252',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'Sm2SeO2',\n",
       "  'formation_energy_peratom': -3.24311,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.316,\n",
       "  'atoms': {'lattice_mat': [[1.9707299749355924, -3.413403869350188, 0.0],\n",
       "    [1.9707299749355924, 3.413403869350188, 0.0],\n",
       "    [0.0, 0.0, 6.958026237035407]],\n",
       "   'coords': [[1.97073, 1.1378022755999782, 2.0089873442119],\n",
       "    [1.97073, -1.1378022755999782, 4.949042655788098],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.97073, 1.1378022755999782, 4.355062352460832],\n",
       "    [1.97073, -1.1378022755999782, 2.6029676475391685]],\n",
       "   'elements': ['Sm', 'Sm', 'Se', 'O', 'O'],\n",
       "   'abc': [3.941456, 3.941456, 6.95803],\n",
       "   'angles': [90.0, 90.0, 119.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 0.57,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[182.7, 82.1, 71.6, 0.0, 2.9, 0.0],\n",
       "   [82.1, 182.7, 71.6, 0.0, -2.9, 0.0],\n",
       "   [71.6, 71.6, 185.0, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 50.3, 0.0, 2.9],\n",
       "   [2.9, -2.9, 0.0, 0.0, 70.3, 0.0],\n",
       "   [0.0, 0.0, 0.0, 2.9, 0.0, 70.3]],\n",
       "  'effective_masses_300K': {'p': [0.68, 0.68, 3.37], 'n': [0.52, 0.52, 0.91]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -5.71036,\n",
       "  'epsx': 5.8119,\n",
       "  'epsy': 5.8119,\n",
       "  'epsz': 5.9839,\n",
       "  'mepsx': 4.8562,\n",
       "  'mepsy': 4.8562,\n",
       "  'mepsz': 4.9942,\n",
       "  'modes': [-0.02,\n",
       "   -0.02,\n",
       "   0.03,\n",
       "   104.28,\n",
       "   104.28,\n",
       "   133.8,\n",
       "   133.8,\n",
       "   172.12,\n",
       "   194.23,\n",
       "   339.66,\n",
       "   339.66,\n",
       "   402.22,\n",
       "   402.22,\n",
       "   403.11,\n",
       "   431.79],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 46.921,\n",
       "  'avg_elec_mass': 0.65,\n",
       "  'avg_hole_mass': 1.5766666666666669,\n",
       "  'icsd': '25807',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 14.46086506,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 5.5835479,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 8.88405351,\n",
       "  'max_ir_mode': 1.09,\n",
       "  'min_ir_mode': 0.12,\n",
       "  'n-Seebeck': -195.43666666666664,\n",
       "  'p-Seebeck': 263.81666666666666,\n",
       "  'n-powerfact': 1592.5366666666669,\n",
       "  'p-powerfact': 2100.3333333333335,\n",
       "  'ncond': 42101.14333333333,\n",
       "  'pcond': 27990.796666666665,\n",
       "  'nkappa': 143599170000000.03,\n",
       "  'pkappa': 154869712333333.34,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Sm',\n",
       "    'd',\n",
       "    '-0.946',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.942',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '1.888'],\n",
       "   ['Se',\n",
       "    'a',\n",
       "    '-23.461',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-23.46',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '46.921'],\n",
       "   ['O',\n",
       "    'd',\n",
       "    '8.015',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '8.013',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-16.028']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-3252.xml target='_blank' >JVASP-3252</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 7.303,\n",
       "  'poisson': 0.27,\n",
       "  'raw_files': ['FD-ELAST,JVASP-3252.zip,https://ndownloader.figshare.com/files/22977425',\n",
       "   'DFPT,JVASP-3252.zip,https://ndownloader.figshare.com/files/22943528',\n",
       "   'OPT-LOPTICS,JVASP-3252.zip,https://ndownloader.figshare.com/files/24040199',\n",
       "   'OPT-Bandst,JVASP-3252.zip,https://ndownloader.figshare.com/files/23714237',\n",
       "   'TBMBJ,JVASP-3252.zip,https://ndownloader.figshare.com/files/23571356',\n",
       "   'DFT-SCF,JVASP-3252.zip,https://ndownloader.figshare.com/files/23153861'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 111.22,\n",
       "  'shear_modulus_gv': 59.85,\n",
       "  'mbj_bandgap': 3.697,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-13972',\n",
       "  'search': '-O-Se-Sm'},\n",
       " {'jid': 'JVASP-14081',\n",
       "  'spg_number': '150',\n",
       "  'spg_symbol': 'P321',\n",
       "  'formula': 'PdF3',\n",
       "  'formation_energy_peratom': -1.29169,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.553818442817264, -4.423343034376095, 1e-16],\n",
       "    [2.553818442817264, 4.423343034376095, -1e-16],\n",
       "    [0.0, 2e-16, 7.418899653513718]],\n",
       "   'coords': [[2.55382, -1.4744496155599716, 4.872375466315626],\n",
       "    [2.55382, 1.4744496155599713, 2.5465245336843787],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [3.5016808738106016, 0.21714706484672025, 1.3625815318622179],\n",
       "    [0.9910346922721246, 1.2822259837309573, 1.3625815318622179],\n",
       "    [3.1687444339172712, 2.9239669514223223, 1.3625815318622179],\n",
       "    [1.6556897953320737, -2.86773496118332, 3.70945],\n",
       "    [1.7962604093358554, 5.828655467037668e-17, 3.70945],\n",
       "    [1.6556897953320737, 2.86773496118332, 3.70945],\n",
       "    [3.1687444339172712, -2.9239669514223228, 6.056318468137783],\n",
       "    [0.9910346922721246, -1.2822259837309573, 6.056318468137783],\n",
       "    [3.5016808738106016, -0.21714706484672025, 6.056318468137783]],\n",
       "   'elements': ['Pd', 'Pd', 'Pd', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [5.107635, 5.107635, 7.4189],\n",
       "   'angles': [90.0, 90.0, 119.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.076,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -1.69769,\n",
       "  'epsx': 44.9039,\n",
       "  'epsy': 44.9039,\n",
       "  'epsz': 41.4452,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -1.047,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '29135',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -31.98,\n",
       "  'p-Seebeck': -31.53,\n",
       "  'n-powerfact': 393.13333333333327,\n",
       "  'p-powerfact': 399.1033333333333,\n",
       "  'ncond': 251831.50333333333,\n",
       "  'pcond': 248812.82333333333,\n",
       "  'nkappa': 394104856666666.5,\n",
       "  'pkappa': 385556523333333.3,\n",
       "  'ehull': 0.0532,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14081.xml target='_blank' >JVASP-14081</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '150',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.857,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-14081.zip,https://ndownloader.figshare.com/files/24239993',\n",
       "   'OPT-Bandst,JVASP-14081.zip,https://ndownloader.figshare.com/files/23787878',\n",
       "   'DFT-SCF,JVASP-14081.zip,https://ndownloader.figshare.com/files/23199764'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-14112',\n",
       "  'search': '-F-Pd'},\n",
       " {'jid': 'JVASP-98173',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'HfTlCuS3',\n",
       "  'formation_energy_peratom': -1.10593,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.854,\n",
       "  'atoms': {'lattice_mat': [[3.705263769882945, -0.0, 0.0],\n",
       "    [-1.8526318849414725, 7.072946005039309, -0.0],\n",
       "    [0.0, 0.0, 9.764227991989728]],\n",
       "   'coords': [[0.0, 0.0, 4.882115],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-1.3201248532263686e-14, 3.6265118725672116, 2.4410575],\n",
       "    [1.8526300000000135, 3.446438127432785, 7.3231725],\n",
       "    [-3.296015369431408e-17, 6.481954670958062, 7.3231725],\n",
       "    [1.8526299999999993, 0.5909953290419379, 2.4410575],\n",
       "    [-1.8526301443740844e-08, 5.336681819591259, 5.3302976887704006],\n",
       "    [1.8526300185263012, 1.7362681804087392, 4.433932311229597],\n",
       "    [1.8526300185263012, 1.7362681804087392, 0.44818268877040274],\n",
       "    [-1.8526301475979074e-08, 0.8500520132042112, 7.3231725],\n",
       "    [1.8526300185263018, 6.222897986795788, 2.4410575],\n",
       "    [-1.8526301443740844e-08, 5.336681819591259, 9.3160473112296]],\n",
       "   'elements': ['Hf',\n",
       "    'Hf',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [3.70526, 7.311557, 9.76423],\n",
       "   'angles': [90.0, 90.0, 104.6778],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.33771,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '82562',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': -0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98173.xml target='_blank' >JVASP-98173</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 7.042,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-9396',\n",
       "  'search': '-Cu-Hf-S-Tl'},\n",
       " {'jid': 'JVASP-1837',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'LiYSe2',\n",
       "  'formation_energy_peratom': -1.80991,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.599,\n",
       "  'atoms': {'lattice_mat': [[3.862866822379411,\n",
       "     -0.005867929315839,\n",
       "     5.672663975123154],\n",
       "    [1.7437061629630741, 3.446920870794632, 5.672663976461059],\n",
       "    [-0.0095600612498436, -0.0058679295270942, 6.862999614072207]],\n",
       "   'coords': [[2.7985100000000003, 1.7175900000000002, 9.10416],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.3904735217468884, 0.8534053536408863, 4.523511946624708],\n",
       "    [4.206546478253112, 2.5817746463591136, 13.684808053375292]],\n",
       "   'elements': ['Li', 'Y', 'Se', 'Se'],\n",
       "   'abc': [6.863007, 6.863006, 6.863009],\n",
       "   'angles': [34.3332, 34.3332, 34.3332],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[98.5, 28.0, 22.3, 0.0, 2.6, 0.0],\n",
       "   [28.0, 98.5, 22.3, 0.0, -2.6, 0.0],\n",
       "   [22.3, 22.3, 70.1, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 35.3, 0.0, 2.6],\n",
       "   [2.6, -2.6, 0.0, 0.0, 20.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 2.6, 0.0, 20.0]],\n",
       "  'effective_masses_300K': {'p': [1.66, 1.73, 0.48], 'n': [0.5, 0.49, 0.57]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -3.9352,\n",
       "  'epsx': 7.465,\n",
       "  'epsy': 7.5004,\n",
       "  'epsz': 6.9212,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-94.45,\n",
       "   -76.95,\n",
       "   -66.52,\n",
       "   -58.41,\n",
       "   -17.2,\n",
       "   -12.51,\n",
       "   -0.07,\n",
       "   0.03,\n",
       "   0.03,\n",
       "   141.01,\n",
       "   144.4,\n",
       "   169.5,\n",
       "   171.97,\n",
       "   185.77,\n",
       "   276.75],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 2.489,\n",
       "  'avg_elec_mass': 0.52,\n",
       "  'avg_hole_mass': 1.2899999999999998,\n",
       "  'icsd': '44963',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 19.988484,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 7.22624552,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 12.76223848,\n",
       "  'max_ir_mode': 1.46,\n",
       "  'min_ir_mode': 0.33,\n",
       "  'n-Seebeck': -234.09333333333333,\n",
       "  'p-Seebeck': 247.59333333333333,\n",
       "  'n-powerfact': 2908.31,\n",
       "  'p-powerfact': 1854.0166666666664,\n",
       "  'ncond': 52841.12333333333,\n",
       "  'pcond': 35202.62666666666,\n",
       "  'nkappa': 232209663333333.34,\n",
       "  'pkappa': 152697889999999.97,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'b',\n",
       "    '-0.068',\n",
       "    '0.014',\n",
       "    '0.074',\n",
       "    '0.014',\n",
       "    '-0.083',\n",
       "    '0.046',\n",
       "    '0.074',\n",
       "    '0.046',\n",
       "    '0.151'],\n",
       "   ['Se',\n",
       "    'c',\n",
       "    '1.127',\n",
       "    '-0.231',\n",
       "    '-1.228',\n",
       "    '-0.231',\n",
       "    '1.362',\n",
       "    '-0.753',\n",
       "    '-1.228',\n",
       "    '-0.753',\n",
       "    '-2.489'],\n",
       "   ['Y',\n",
       "    'a',\n",
       "    '-0.743',\n",
       "    '0.154',\n",
       "    '0.81',\n",
       "    '0.154',\n",
       "    '-0.9',\n",
       "    '0.498',\n",
       "    '0.81',\n",
       "    '0.498',\n",
       "    '1.643']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1837.xml target='_blank' >JVASP-1837</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.595,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': ['FD-ELAST,JVASP-1837.zip,https://ndownloader.figshare.com/files/22976267',\n",
       "   'DFPT,JVASP-1837.zip,https://ndownloader.figshare.com/files/22942415',\n",
       "   'OPT-LOPTICS,JVASP-1837.zip,https://ndownloader.figshare.com/files/24038228',\n",
       "   'OPT-Bandst,JVASP-1837.zip,https://ndownloader.figshare.com/files/23711738',\n",
       "   'TBMBJ,JVASP-1837.zip,https://ndownloader.figshare.com/files/23573339',\n",
       "   'DFT-SCF,JVASP-1837.zip,https://ndownloader.figshare.com/files/23152616'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 45.81,\n",
       "  'shear_modulus_gv': 28.03,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-15794',\n",
       "  'search': '-Li-Se-Y'},\n",
       " {'jid': 'JVASP-48383',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'NaFePO4',\n",
       "  'formation_energy_peratom': -1.99266,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.719421627743509, 4.217623259375101, -0.0],\n",
       "    [-2.719421627743509, 4.217623259375101, -0.0],\n",
       "    [0.0, 0.0, 6.809379462012386]],\n",
       "   'coords': [[-4.719856140517495e-17, 2.651319397714345, 5.107035],\n",
       "    [-1.0375957347613221e-16, 5.783920602285655, 1.702345],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 3.40469],\n",
       "    [5.443844992745609e-17, 2.840393616307971, 1.702345],\n",
       "    [-1.0315947714010645e-16, 5.5948463836920315, 5.107035],\n",
       "    [-1.2743919384130966, 3.7499217007089154, 1.702345],\n",
       "    [-1.274391938413097, 4.685318299291085, 5.107035],\n",
       "    [1.3269994451110994e-17, 1.9411633108571271, 0.45150683205651326],\n",
       "    [1.3269994451110994e-17, 1.9411633108571271, 2.953183167943488],\n",
       "    [3.5451032761539364e-17, 6.494076689142871, 3.8561968320565123],\n",
       "    [3.5451032761539364e-17, 6.494076689142871, 6.357873167943487],\n",
       "    [1.2743919384130966, 3.7499217007089154, 1.702345],\n",
       "    [1.274391938413097, 4.685318299291085, 5.107035]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.018323, 5.018323, 6.80938],\n",
       "   'angles': [90.0, 90.0, 65.6259],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.91008,\n",
       "  'epsx': 11.3496,\n",
       "  'epsy': 17.1384,\n",
       "  'epsz': 17.5463,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.714,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -15.696666666666667,\n",
       "  'p-Seebeck': -14.643333333333333,\n",
       "  'n-powerfact': 88.19333333333333,\n",
       "  'p-powerfact': 113.05999999999999,\n",
       "  'ncond': 55344.46333333334,\n",
       "  'pcond': 55622.176666666666,\n",
       "  'nkappa': 142422443000000.0,\n",
       "  'pkappa': 143271062666666.66,\n",
       "  'ehull': 0.0165,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48383.xml target='_blank' >JVASP-48383</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.695,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48383.zip,https://ndownloader.figshare.com/files/24827309',\n",
       "   'OPT-Bandst,JVASP-48383.zip,https://ndownloader.figshare.com/files/23943698',\n",
       "   'TBMBJ,JVASP-48383.zip,https://ndownloader.figshare.com/files/23668655',\n",
       "   'DFT-SCF,JVASP-48383.zip,https://ndownloader.figshare.com/files/23431526'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763946',\n",
       "  'search': '-Fe-Na-O-P'},\n",
       " {'jid': 'JVASP-18544',\n",
       "  'spg_number': '187',\n",
       "  'spg_symbol': 'P-6m2',\n",
       "  'formula': 'LiNiN',\n",
       "  'formation_energy_peratom': -0.17665,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.7853800618432252, -3.09236837819703, 0.0],\n",
       "    [1.7853800618432252, 3.09236837819703, 0.0],\n",
       "    [-0.0, 0.0, 3.4330623696215117]],\n",
       "   'coords': [[0.0, 0.0, 1.71653],\n",
       "    [1.78538, -1.0307920615799802, 0.0],\n",
       "    [1.78538, -1.0307920615799802, 1.71653]],\n",
       "   'elements': ['Li', 'Ni', 'N'],\n",
       "   'abc': [3.570761, 3.570761, 3.43306],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1000,\n",
       "  'optb88vdw_total_energy': -3.23206,\n",
       "  'epsx': 28.7722,\n",
       "  'epsy': 28.7722,\n",
       "  'epsz': 43.4357,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 64.669,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '247028,411151',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 46.28333333333334,\n",
       "  'p-Seebeck': 46.300000000000004,\n",
       "  'n-powerfact': 2508.1166666666663,\n",
       "  'p-powerfact': 2571.793333333333,\n",
       "  'ncond': 6024446.983333333,\n",
       "  'pcond': 6033845.3133333335,\n",
       "  'nkappa': 8995450000000000.0,\n",
       "  'pkappa': 9005054800000001.0,\n",
       "  'ehull': 0.1873,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'b',\n",
       "    '-0.424',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.42',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.844'],\n",
       "   ['Ni',\n",
       "    'e',\n",
       "    '16.173',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '16.191',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-32.364'],\n",
       "   ['N',\n",
       "    'f',\n",
       "    '32.334',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '32.335',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-64.669']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-18544.xml target='_blank' >JVASP-18544</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '187',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 3.489,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-18544.zip,https://ndownloader.figshare.com/files/24259211',\n",
       "   'OPT-Bandst,JVASP-18544.zip,https://ndownloader.figshare.com/files/23817392',\n",
       "   'DFT-SCF,JVASP-18544.zip,https://ndownloader.figshare.com/files/23251736'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-29719',\n",
       "  'search': '-Li-N-Ni'},\n",
       " {'jid': 'JVASP-53071',\n",
       "  'spg_number': '74',\n",
       "  'spg_symbol': 'Imma',\n",
       "  'formula': 'MgIn2O4',\n",
       "  'formation_energy_peratom': -2.06549,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.509,\n",
       "  'atoms': {'lattice_mat': [[5.458373617990346,\n",
       "     0.0077364566370805,\n",
       "     3.2072580513255],\n",
       "    [1.8267520882245738, 5.143625465992649, 3.2072580513255],\n",
       "    [2.7311775e-09, 1.9312342e-09, 6.414517094410895]],\n",
       "   'coords': [[1.8240150000000002, 3.21573625, 6.41452],\n",
       "    [3.6398250000000005, 0.64779125, 6.41452],\n",
       "    [7.240235486645462, 5.119631780786252, 6.4145199999997855],\n",
       "    [1.8661645133545381, 1.319580719213747, 3.207260000000214],\n",
       "    [4.5532, 3.21960625, 4.8108900000000006],\n",
       "    [4.5532, 3.21960625, 8.01815],\n",
       "    [2.7815227051894893, 1.9668382425863138, 4.973266187770046],\n",
       "    [2.781522705188179, 1.966838242585388, 7.855773812230223],\n",
       "    [3.6009937820044637, 4.3669401033444055, 6.4145167927396685],\n",
       "    [3.7888860270347853, 4.4998002997830335, 9.621783207260332],\n",
       "    [5.317513972965216, 1.939412200216967, 6.4145167927396685],\n",
       "    [5.505406217995536, 2.072272396655595, 9.621783207260334],\n",
       "    [6.324877294811821, 4.472374257414612, 8.18052618776978],\n",
       "    [6.324877294810512, 4.472374257413685, 11.063033812229955]],\n",
       "   'elements': ['Mg',\n",
       "    'Mg',\n",
       "    'In',\n",
       "    'In',\n",
       "    'In',\n",
       "    'In',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.330907, 6.330913, 6.41452],\n",
       "   'angles': [59.5622, 59.5621, 59.5745],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 3.21,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [3.23, 3.96, 4.66], 'n': [0.23, 0.23, 0.23]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -3.54986,\n",
       "  'epsx': 4.3922,\n",
       "  'epsy': 4.341,\n",
       "  'epsz': 4.5533,\n",
       "  'mepsx': 1.5547,\n",
       "  'mepsy': 1.7525,\n",
       "  'mepsz': 0.9955,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -69.44,\n",
       "  'p-Seebeck': 460.19000000000005,\n",
       "  'n-powerfact': 451.0333333333333,\n",
       "  'p-powerfact': 1107.0200000000002,\n",
       "  'ncond': 93534.83,\n",
       "  'pcond': 5281.223333333333,\n",
       "  'nkappa': 153063443333333.34,\n",
       "  'pkappa': 70546085333333.33,\n",
       "  'ehull': 0.0179,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-53071.xml target='_blank' >JVASP-53071</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '74',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.866,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-53071.zip,https://ndownloader.figshare.com/files/24838076',\n",
       "   'OPT-Bandst,JVASP-53071.zip,https://ndownloader.figshare.com/files/23968289',\n",
       "   'TBMBJ,JVASP-53071.zip,https://ndownloader.figshare.com/files/23666375',\n",
       "   'DFT-SCF,JVASP-53071.zip,https://ndownloader.figshare.com/files/23416709'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 3.138,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-676338',\n",
       "  'search': '-In-Mg-O'},\n",
       " {'jid': 'JVASP-97428',\n",
       "  'spg_number': '33',\n",
       "  'spg_symbol': 'Pna2_1',\n",
       "  'formula': 'LiH4SNO4',\n",
       "  'formation_energy_peratom': -1.21489,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.387,\n",
       "  'atoms': {'lattice_mat': [[5.344794465515192, 0.0, 0.0],\n",
       "    [0.0, 8.566465445280265, 0.0],\n",
       "    [0.0, 0.0, 9.042340879720408]],\n",
       "   'coords': [[1.3685817050999636, 6.926446857406275, 3.762174736847861],\n",
       "    [1.3685817050999636, 2.643211857406271, 0.758995263152138],\n",
       "    [4.040976705099961, 1.6400231425937284, 5.280165263152135],\n",
       "    [4.040976705099961, 5.923258142593726, 8.283344736847864],\n",
       "    [2.3293098410040733, 0.3973375327518245, 7.021266271512843],\n",
       "    [2.3293098410040733, 4.680572532751822, 6.542243728487156],\n",
       "    [3.752094231628547, 4.340345164789309, 1.4768621297428546],\n",
       "    [0.7581387355436144, 5.081319759433406, 6.131745397665704],\n",
       "    [3.752094231628547, 0.057110164789313515, 3.0443078702571515],\n",
       "    [3.430533735543612, 3.485150240566589, 2.910594602334298],\n",
       "    [1.0796992316285439, 8.509359835210692, 5.998032129742852],\n",
       "    [1.0796992316285439, 4.226124835210686, 7.565477870257147],\n",
       "    [1.2242234378980132, 3.4616155991464566, 6.051374911834564],\n",
       "    [0.7581387355436144, 0.7980847594334114, 7.431764602334295],\n",
       "    [1.2242234378980132, 7.744850599146465, 7.512135088165435],\n",
       "    [3.8966184378980118, 0.8216194008535446, 1.530204911834567],\n",
       "    [5.001704841004074, 3.885897467248177, 2.500096271512843],\n",
       "    [5.001704841004074, 8.169132467248179, 2.0210737284871523],\n",
       "    [3.8966184378980118, 5.104854400853536, 2.990965088165433],\n",
       "    [3.430533735543612, 7.768385240566595, 1.6105753976657038],\n",
       "    [1.3419854226020533, 1.7454483445436149, 3.803004682589105],\n",
       "    [4.014380422602048, 6.821021655456393, 5.2393353174108865],\n",
       "    [4.014380422602048, 2.537786655456383, 8.324174682589112],\n",
       "    [1.3419854226020533, 6.028683344543608, 0.718165317410893],\n",
       "    [1.3524832853176647, 4.34881994929878, 6.579996810378712],\n",
       "    [4.0248782853176674, 4.217650050701223, 2.462343189621288],\n",
       "    [1.3524832853176647, 0.06558494929877523, 6.983513189621287],\n",
       "    [4.0248782853176674, -0.06558494929877352, 2.058826810378714],\n",
       "    [3.4618656515272352, 6.338885810053693, 6.529067074029557],\n",
       "    [0.7894706515272324, 2.2275841899463136, 2.513272925970445],\n",
       "    [0.06148935364450432, 2.0158300918390015, 8.506482216661256],\n",
       "    [0.4874177197836404, 6.537771019209993, 8.642047970268289],\n",
       "    [4.034716980502821, 4.014935875609465, 8.351134407019426],\n",
       "    [4.034716980502821, 8.298170875609461, 5.212375592980572],\n",
       "    [0.7894706515272324, 6.510819189946308, 2.0078970740295543],\n",
       "    [0.06148935364450432, 6.29906509183901, 5.057027783338742],\n",
       "    [1.3623219805028266, 4.55153412439054, 0.6912055929805706],\n",
       "    [0.4874177197836404, 2.2545360192099873, 4.92146202973171],\n",
       "    [3.1598127197836443, 6.311933980790008, 4.12087797026828],\n",
       "    [2.733884353644505, 6.550639908160991, 0.5358577833387438],\n",
       "    [1.3623219805028266, 0.26829912439053355, 3.8299644070194288],\n",
       "    [3.4618656515272352, 2.0556508100536877, 7.034442925970442],\n",
       "    [3.1598127197836443, 2.0286989807900104, 0.40029202973171457],\n",
       "    [2.733884353644505, 2.2674049081610006, 3.9853122166612587]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.34479, 8.56647, 9.04234],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.56088,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '86232,160683,73989',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97428.xml target='_blank' >JVASP-97428</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '33',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 1.942,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 44,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-557560',\n",
       "  'search': '-H-Li-N-O-S'},\n",
       " {'jid': 'JVASP-14997',\n",
       "  'spg_number': '191',\n",
       "  'spg_symbol': 'P6/mmm',\n",
       "  'formula': 'YbNi5',\n",
       "  'formation_energy_peratom': -0.32266,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.406036572951789, -4.167378443517636, 0.0],\n",
       "    [2.406036572951789, 4.167378443517636, 0.0],\n",
       "    [0.0, 0.0, 3.9413336297731885]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.40604, 1.389129444919973, 0.0],\n",
       "    [2.40604, -1.3891294449199731, 0.0],\n",
       "    [1.20302, -2.08369, 1.970665],\n",
       "    [2.40604, 0.0, 1.970665],\n",
       "    [1.20302, 2.08369, 1.970665]],\n",
       "   'elements': ['Yb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'],\n",
       "   'abc': [4.812077, 4.812077, 3.94133],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.206,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[213.5, 89.8, 93.3, 0.0, -0.0, 0.0],\n",
       "   [89.8, 213.5, 93.3, -0.0, -0.0, 0.0],\n",
       "   [93.3, 93.3, 281.3, -0.0, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 61.9, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, -0.0, 67.6, 0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, 0.0, 67.6]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -1.29889,\n",
       "  'epsx': 197.9759,\n",
       "  'epsy': 197.9759,\n",
       "  'epsz': 234.1862,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.29,\n",
       "   -0.22,\n",
       "   -0.21,\n",
       "   62.11,\n",
       "   96.06,\n",
       "   111.82,\n",
       "   111.82,\n",
       "   149.06,\n",
       "   149.06,\n",
       "   153.58,\n",
       "   153.58,\n",
       "   207.91,\n",
       "   244.64,\n",
       "   249.02,\n",
       "   249.02,\n",
       "   310.44,\n",
       "   336.3],\n",
       "  'magmom_outcar': 1.2590000000000001,\n",
       "  'max_efg': 90.734,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '647114,105467,105468,647109,647119',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -7.926666666666667,\n",
       "  'p-Seebeck': -7.68,\n",
       "  'n-powerfact': 110.07333333333334,\n",
       "  'p-powerfact': 103.97666666666667,\n",
       "  'ncond': 1752398.3333333333,\n",
       "  'pcond': 1751069.9000000001,\n",
       "  'nkappa': 2852829033333332.5,\n",
       "  'pkappa': 2846679466666666.5,\n",
       "  'ehull': 0.0168,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Yb',\n",
       "    'a',\n",
       "    '-45.369',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-45.365',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '90.734'],\n",
       "   ['Ni',\n",
       "    'c',\n",
       "    '-7.888',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-7.894',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '15.783'],\n",
       "   ['Ni',\n",
       "    'g',\n",
       "    '1.728',\n",
       "    '4.629',\n",
       "    '0.0',\n",
       "    '4.629',\n",
       "    '-3.62',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '1.892']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14997.xml target='_blank' >JVASP-14997</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '191',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 9.801,\n",
       "  'poisson': 0.29,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14997.zip,https://ndownloader.figshare.com/files/22991489',\n",
       "   'OPT-LOPTICS,JVASP-14997.zip,https://ndownloader.figshare.com/files/24246314',\n",
       "   'OPT-Bandst,JVASP-14997.zip,https://ndownloader.figshare.com/files/23788019'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 140.12,\n",
       "  'shear_modulus_gv': 68.21,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-2645',\n",
       "  'search': '-Ni-Yb'},\n",
       " {'jid': 'JVASP-64092',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TiNb',\n",
       "  'formation_energy_peratom': 1.3415,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.917242744246381, 4.917242744246381],\n",
       "    [4.917242744246381, -0.0, 4.917242744246381],\n",
       "    [4.917242744246381, 4.917242744246381, 0.0]],\n",
       "   'coords': [[6.145267723763225, 3.6892122762367396, 3.6892122762367396],\n",
       "    [6.145267723763225, 6.145267723763225, 6.145267723763225],\n",
       "    [3.6892122762367396, 6.145267723763225, 3.689212276236739],\n",
       "    [3.689212276236739, 3.689212276236739, 6.145267723763225],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.45862, 2.45862, 2.45862]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ti', 'Nb'],\n",
       "   'abc': [6.954027, 6.954027, 6.954027],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.828,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.5102,\n",
       "  'epsx': 263.5394,\n",
       "  'epsy': 263.5394,\n",
       "  'epsz': 263.5394,\n",
       "  'mepsx': 355.9715,\n",
       "  'mepsy': 355.6617,\n",
       "  'mepsz': 355.5333,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.786,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.3415,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64092.xml target='_blank' >JVASP-64092</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.819,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64092.zip,https://ndownloader.figshare.com/files/24861047',\n",
       "   'OPT-Bandst,JVASP-64092.zip,https://ndownloader.figshare.com/files/23977271',\n",
       "   'TBMBJ,JVASP-64092.zip,https://ndownloader.figshare.com/files/23686163',\n",
       "   'DFT-SCF,JVASP-64092.zip,https://ndownloader.figshare.com/files/23472332'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-dca6ae17d9ef0891',\n",
       "  'search': '-Ba-Nb-Ti'},\n",
       " {'jid': 'JVASP-43079',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'LiCuS',\n",
       "  'formation_energy_peratom': -0.77246,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.967,\n",
       "  'atoms': {'lattice_mat': [[1.9470087995424072, -3.3723183899842692, -0.0],\n",
       "    [1.9470087995424072, 3.3723183899842692, -0.0],\n",
       "    [0.0, 0.0, 6.84096629072475]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 3.420485],\n",
       "    [1.94701, 1.1241089148799785, 1.7102425],\n",
       "    [1.94701, -1.1241089148799785, 5.130727500000001],\n",
       "    [1.94701, 1.1241089148799785, 5.130727500000001],\n",
       "    [1.94701, -1.1241089148799785, 1.7102425]],\n",
       "   'elements': ['Li', 'Li', 'Cu', 'Cu', 'S', 'S'],\n",
       "   'abc': [3.89402, 3.89402, 6.84097],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 31.17,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[127.8, 117.2, 21.6, -0.0, -0.0, 0.0],\n",
       "   [117.2, 127.8, 21.6, 0.0, -0.0, 0.0],\n",
       "   [21.6, 21.6, 48.7, -0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 5.3, -0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 8.3, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 0.0, 8.3]],\n",
       "  'effective_masses_300K': {'p': [0.39, 0.39, 4.88], 'n': [0.18, 0.18, 0.52]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -1.7273,\n",
       "  'epsx': 9.7534,\n",
       "  'epsy': 9.7534,\n",
       "  'epsz': 6.5621,\n",
       "  'mepsx': 7.4298,\n",
       "  'mepsy': 7.4298,\n",
       "  'mepsz': 5.5251,\n",
       "  'modes': [-33.26,\n",
       "   -0.56,\n",
       "   -0.56,\n",
       "   0.11,\n",
       "   54.21,\n",
       "   54.21,\n",
       "   72.41,\n",
       "   160.62,\n",
       "   160.62,\n",
       "   168.04,\n",
       "   172.75,\n",
       "   172.75,\n",
       "   196.08,\n",
       "   271.96,\n",
       "   271.96,\n",
       "   281.43,\n",
       "   281.43,\n",
       "   355.97],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 86.304,\n",
       "  'avg_elec_mass': 0.29333333333333333,\n",
       "  'avg_hole_mass': 1.8866666666666667,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 23.01798655,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 10.07526599,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 12.94272056,\n",
       "  'max_ir_mode': 0.62,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -113.81333333333333,\n",
       "  'p-Seebeck': 228.28333333333333,\n",
       "  'n-powerfact': 1418.4800000000002,\n",
       "  'p-powerfact': 2753.48,\n",
       "  'ncond': 98244.08666666666,\n",
       "  'pcond': 46075.95666666667,\n",
       "  'nkappa': 217599522666666.66,\n",
       "  'pkappa': 220859804666666.72,\n",
       "  'ehull': 0.0762,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'a',\n",
       "    '-0.171',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.165',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.336'],\n",
       "   ['Cu',\n",
       "    'c',\n",
       "    '-43.162',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-43.143',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '86.304'],\n",
       "   ['S',\n",
       "    'd',\n",
       "    '24.732',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '24.732',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-49.464']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43079.xml target='_blank' >JVASP-43079</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 3.791,\n",
       "  'poisson': 0.41,\n",
       "  'raw_files': ['FD-ELAST,JVASP-43079.zip,https://ndownloader.figshare.com/files/23074925',\n",
       "   'DFPT,JVASP-43079.zip,https://ndownloader.figshare.com/files/22954931',\n",
       "   'OPT-LOPTICS,JVASP-43079.zip,https://ndownloader.figshare.com/files/24811907',\n",
       "   'OPT-Bandst,JVASP-43079.zip,https://ndownloader.figshare.com/files/23944139',\n",
       "   'TBMBJ,JVASP-43079.zip,https://ndownloader.figshare.com/files/23672243',\n",
       "   'DFT-SCF,JVASP-43079.zip,https://ndownloader.figshare.com/files/23369180'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 69.46,\n",
       "  'shear_modulus_gv': 13.97,\n",
       "  'mbj_bandgap': 1.578,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-774712',\n",
       "  'search': '-Cu-Li-S'},\n",
       " {'jid': 'JVASP-64428',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4NaRh',\n",
       "  'formation_energy_peratom': 0.69256,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.000082649963137, 5.000082649963137],\n",
       "    [5.000082649963137, 0.0, 5.000082649963137],\n",
       "    [5.000082649963137, 5.000082649963137, 0.0]],\n",
       "   'coords': [[6.267331894764839, 3.732823105155206, 3.732823105155206],\n",
       "    [6.267331894764839, 6.267331894764839, 6.267331894764839],\n",
       "    [3.732823105155206, 6.267331894764839, 3.7328231051552065],\n",
       "    [3.7328231051552065, 3.7328231051552065, 6.267331894764839],\n",
       "    [2.50004, 2.50004, 2.50004],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Na', 'Rh'],\n",
       "   'abc': [7.071181, 7.071181, 7.071181],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': 0.42385,\n",
       "  'epsx': 150.6101,\n",
       "  'epsy': 150.6101,\n",
       "  'epsz': 150.6101,\n",
       "  'mepsx': 263.7572,\n",
       "  'mepsy': 246.0654,\n",
       "  'mepsz': 252.5538,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.749,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64428.xml target='_blank' >JVASP-64428</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.485,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64428.zip,https://ndownloader.figshare.com/files/24862295',\n",
       "   'OPT-Bandst,JVASP-64428.zip,https://ndownloader.figshare.com/files/23973851',\n",
       "   'TBMBJ,JVASP-64428.zip,https://ndownloader.figshare.com/files/23686463',\n",
       "   'DFT-SCF,JVASP-64428.zip,https://ndownloader.figshare.com/files/23473799'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-5a55bcceac7692c2',\n",
       "  'search': '-Ba-Na-Rh'},\n",
       " {'jid': 'JVASP-90580',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'ZrSn',\n",
       "  'formation_energy_peratom': -0.3674,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.002942806288567, 0.0, 0.0],\n",
       "    [0.0, 5.594128522327765, 0.0],\n",
       "    [0.0, 0.0, 5.594060739296939]],\n",
       "   'coords': [[5.218778809711747, 2.7973448908147285, 1.398515],\n",
       "    [0.7841611902882525, 0.00027989081472897914, 1.398515],\n",
       "    [5.218778809711747, 5.593850109185271, 4.195545],\n",
       "    [0.7841611902882525, 2.796785109185271, 4.195545],\n",
       "    [3.8656854906383615, 0.00036151493398648576, 1.398515],\n",
       "    [2.1372545093616377, 2.7974265149339863, 1.398515],\n",
       "    [3.8656854906383615, 2.796703485066014, 4.195545],\n",
       "    [2.1372545093616377, 5.593768485066013, 4.195545]],\n",
       "   'elements': ['Zr', 'Zr', 'Zr', 'Zr', 'Sn', 'Sn', 'Sn', 'Sn'],\n",
       "   'abc': [6.00294, 5.59413, 5.59406],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 100,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -3.51541,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1298,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90580.xml target='_blank' >JVASP-90580</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 7.423,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1094528',\n",
       "  'search': '-Sn-Zr'},\n",
       " {'jid': 'JVASP-50935',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'AlInO3',\n",
       "  'formation_energy_peratom': -2.48756,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.464,\n",
       "  'atoms': {'lattice_mat': [[3.2758766287144128,\n",
       "     2.3326295317e-05,\n",
       "     -5.8350526131e-06],\n",
       "    [1.6379578529026722, 2.837093701254486, 3.05210062627e-05],\n",
       "    [-2.21443078246e-05, 0.0001399664799891, 12.02236493850955]],\n",
       "   'coords': [[1.6380274210574546, 0.9455743678311995, 3.005602007276151],\n",
       "    [3.2759582994754943, 1.8913932060573355, 9.016792954106114],\n",
       "    [-1.71513425549829e-06, -1.1969460603768927e-06, -1.4617503881924313e-05],\n",
       "    [-2.8250523583922226e-05, 9.749344865918868e-05, 6.011231716164713],\n",
       "    [8.76090530398294e-05, -0.00013026283608630248, 3.005575087020445],\n",
       "    [4.8127092100299726e-05, 4.74096202216661e-06, 9.016751940853435],\n",
       "    [1.6378952910739717, 0.945781344475819, 4.904256005614545],\n",
       "    [1.6379260014568142, 0.9457072095244974, 1.106949471155115],\n",
       "    [3.2759171085784478, 1.8914762791489275, 7.118178018401071],\n",
       "    [3.27592114005053, 1.8914894047136868, 10.915393476012378]],\n",
       "   'elements': ['Al', 'Al', 'In', 'In', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [3.27588, 3.275972, 12.02236],\n",
       "   'angles': [89.9989, 90.0003, 60.0002],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[294.1, 146.9, 131.9, -0.0, 0.0, 0.0],\n",
       "   [146.9, 294.1, 131.9, 0.0, -0.0, -0.0],\n",
       "   [131.9, 131.9, 313.9, -0.0, -0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 73.6, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 114.2, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 0.0, 114.2]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -4.73101,\n",
       "  'epsx': 3.9583,\n",
       "  'epsy': 3.9584,\n",
       "  'epsz': 3.7882,\n",
       "  'mepsx': 2.9968,\n",
       "  'mepsy': 2.997,\n",
       "  'mepsz': 2.8844,\n",
       "  'modes': [-0.05,\n",
       "   -0.05,\n",
       "   -0.03,\n",
       "   92.05,\n",
       "   92.05,\n",
       "   158.54,\n",
       "   158.54,\n",
       "   160.17,\n",
       "   184.8,\n",
       "   184.8,\n",
       "   246.48,\n",
       "   247.31,\n",
       "   378.36,\n",
       "   378.36,\n",
       "   388.03,\n",
       "   388.03,\n",
       "   392.41,\n",
       "   392.41,\n",
       "   399.81,\n",
       "   399.81,\n",
       "   486.36,\n",
       "   562.11,\n",
       "   562.11,\n",
       "   562.45,\n",
       "   562.45,\n",
       "   564.19,\n",
       "   594.45,\n",
       "   650.87,\n",
       "   657.21,\n",
       "   757.55],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 91.288,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0205,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Al',\n",
       "    'd',\n",
       "    '8.044',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '8.044',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-16.089'],\n",
       "   ['In',\n",
       "    'a',\n",
       "    '-33.384',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-33.381',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '66.765'],\n",
       "   ['O',\n",
       "    'b',\n",
       "    '45.643',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '45.645',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-91.288'],\n",
       "   ['O',\n",
       "    'f',\n",
       "    '-2.402',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-2.4',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '4.802']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50935.xml target='_blank' >JVASP-50935</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 5.641,\n",
       "  'poisson': 0.29,\n",
       "  'raw_files': ['FD-ELAST,JVASP-50935.zip,https://ndownloader.figshare.com/files/23072585',\n",
       "   'OPT-LOPTICS,JVASP-50935.zip,https://ndownloader.figshare.com/files/24826466',\n",
       "   'OPT-Bandst,JVASP-50935.zip,https://ndownloader.figshare.com/files/23964320',\n",
       "   'TBMBJ,JVASP-50935.zip,https://ndownloader.figshare.com/files/23651591',\n",
       "   'DFT-SCF,JVASP-50935.zip,https://ndownloader.figshare.com/files/23426678'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 191.5,\n",
       "  'shear_modulus_gv': 93.16,\n",
       "  'mbj_bandgap': 4.061,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-754157',\n",
       "  'search': '-Al-In-O'},\n",
       " {'jid': 'JVASP-64185',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ZrTi',\n",
       "  'formation_energy_peratom': 1.14031,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.932147596295076, 4.932147596295076],\n",
       "    [4.932147596295076, -0.0, 4.932147596295076],\n",
       "    [4.932147596295076, 4.932147596295076, 0.0]],\n",
       "   'coords': [[6.164075776886653, 3.700219290963325, 3.700219290963325],\n",
       "    [6.164075776886653, 6.164075776886653, 6.164075776886653],\n",
       "    [3.700219290963325, 6.164075776886653, 3.700219290963325],\n",
       "    [3.700219290963325, 3.700219290963325, 6.164075776886653],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.466075, 2.466075, 2.466075]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Zr', 'Ti'],\n",
       "   'abc': [6.975113, 6.975113, 6.975113],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.5,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.44925,\n",
       "  'epsx': 232.9013,\n",
       "  'epsy': 232.9013,\n",
       "  'epsz': 232.9013,\n",
       "  'mepsx': 345.0503,\n",
       "  'mepsy': 367.988,\n",
       "  'mepsz': 364.4455,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.354,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1403,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64185.xml target='_blank' >JVASP-64185</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.764,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64185.zip,https://ndownloader.figshare.com/files/24861419',\n",
       "   'OPT-Bandst,JVASP-64185.zip,https://ndownloader.figshare.com/files/23977844',\n",
       "   'TBMBJ,JVASP-64185.zip,https://ndownloader.figshare.com/files/23686238',\n",
       "   'DFT-SCF,JVASP-64185.zip,https://ndownloader.figshare.com/files/23472833'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-0eb33366d5d5b0f6',\n",
       "  'search': '-Ba-Ti-Zr'},\n",
       " {'jid': 'JVASP-22698',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'LiAgF2',\n",
       "  'formation_energy_peratom': -2.08997,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.737,\n",
       "  'atoms': {'lattice_mat': [[1.48889828142236,\n",
       "     2.578761187666451,\n",
       "     -5.8616928472e-05],\n",
       "    [-1.4887014662073572, 2.578624258316958, 8.34206013528e-05],\n",
       "    [-0.0004260277770181, -0.0001914319583366, 11.583427754154798]],\n",
       "   'coords': [[-5.455788190808569e-05,\n",
       "     6.997333823532408e-05,\n",
       "     3.2558757403725053e-06],\n",
       "    [-0.0002416832446095085, -3.0420672091405916e-05, 5.791710009003699],\n",
       "    [-9.143343425604925e-05, 3.4382188883536884, 2.895868112564898],\n",
       "    [-0.00021612344879745992, 1.7191265740612582, 8.687579201011962],\n",
       "    [-1.6789349265405285e-05, 1.7191287305631975, 1.0948338601399594],\n",
       "    [-0.0001030258282277197, 3.438161244429789, 6.886551538845761],\n",
       "    [-0.0003071990621853376, 3.438125354270741, 10.488618444760908],\n",
       "    [-0.00017192732074968373, 1.719190379845179, 4.696889010367095]],\n",
       "   'elements': ['Li', 'Li', 'Ag', 'Ag', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [2.977722, 2.9775, 11.58343],\n",
       "   'angles': [89.9982, 90.003, 59.9998],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.12,\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[106.8, 46.5, 55.3, 0.0, 0.0, 0.0],\n",
       "   [46.5, 106.8, 55.3, -0.0, 0.0, -0.0],\n",
       "   [55.3, 55.3, 164.2, -0.0, -0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, 30.2, -0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 2.7, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 0.0, 2.7]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1200,\n",
       "  'optb88vdw_total_energy': -2.13232,\n",
       "  'epsx': 3.5979,\n",
       "  'epsy': 3.5979,\n",
       "  'epsz': 3.5059,\n",
       "  'mepsx': 2.7094,\n",
       "  'mepsy': 2.7123,\n",
       "  'mepsz': 2.5931,\n",
       "  'modes': [-0.01,\n",
       "   0.02,\n",
       "   0.04,\n",
       "   20.0,\n",
       "   20.0,\n",
       "   39.91,\n",
       "   39.91,\n",
       "   78.61,\n",
       "   78.61,\n",
       "   111.94,\n",
       "   146.41,\n",
       "   146.41,\n",
       "   162.45,\n",
       "   162.45,\n",
       "   225.91,\n",
       "   249.87,\n",
       "   265.62,\n",
       "   265.62,\n",
       "   267.63,\n",
       "   267.63,\n",
       "   369.57,\n",
       "   390.82,\n",
       "   408.88,\n",
       "   558.18],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 37.659,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 15.30488976,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.5249232,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 11.77996746,\n",
       "  'max_ir_mode': 409.81,\n",
       "  'min_ir_mode': 80.78,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0349,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'a',\n",
       "    '-0.116',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.116',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.232'],\n",
       "   ['Ag',\n",
       "    'd',\n",
       "    '16.599',\n",
       "    '0.017',\n",
       "    '-0.019',\n",
       "    '0.017',\n",
       "    '16.577',\n",
       "    '0.004',\n",
       "    '-0.019',\n",
       "    '0.004',\n",
       "    '-33.175'],\n",
       "   ['F',\n",
       "    'f',\n",
       "    '-18.832',\n",
       "    '-0.004',\n",
       "    '0.018',\n",
       "    '-0.004',\n",
       "    '-18.827',\n",
       "    '-0.001',\n",
       "    '0.018',\n",
       "    '-0.001',\n",
       "    '37.659']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22698.xml target='_blank' >JVASP-22698</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 5.706,\n",
       "  'poisson': 0.41,\n",
       "  'raw_files': ['FD-ELAST,JVASP-22698.zip,https://ndownloader.figshare.com/files/23040563',\n",
       "   'DFPT,JVASP-22698.zip,https://ndownloader.figshare.com/files/22948889',\n",
       "   'OPT-LOPTICS,JVASP-22698.zip,https://ndownloader.figshare.com/files/24279872',\n",
       "   'OPT-Bandst,JVASP-22698.zip,https://ndownloader.figshare.com/files/23838296',\n",
       "   'TBMBJ,JVASP-22698.zip,https://ndownloader.figshare.com/files/23621210',\n",
       "   'DFT-SCF,JVASP-22698.zip,https://ndownloader.figshare.com/files/23286794'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 76.89,\n",
       "  'shear_modulus_gv': 21.83,\n",
       "  'mbj_bandgap': 3.877,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-752927',\n",
       "  'search': '-Ag-F-Li'},\n",
       " {'jid': 'JVASP-64004',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4BiTe',\n",
       "  'formation_energy_peratom': -0.30102,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.974952304418621, 4.974952304418621],\n",
       "    [4.974952304418621, 0.0, 4.974952304418621],\n",
       "    [4.974952304418621, 4.974952304418621, 0.0]],\n",
       "   'coords': [[6.2169428123357315, 3.732962162614255, 3.732962162614255],\n",
       "    [6.2169428123357315, 6.2169428123357315, 6.2169428123357315],\n",
       "    [3.732962162614255, 6.2169428123357315, 3.732962162614255],\n",
       "    [3.732962162614255, 3.732962162614255, 6.2169428123357315],\n",
       "    [2.487475, 2.487475, 2.487475],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Bi', 'Te'],\n",
       "   'abc': [7.035642, 7.035642, 7.035642],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.48665,\n",
       "  'epsx': 70.9507,\n",
       "  'epsy': 70.9507,\n",
       "  'epsz': 70.9507,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7692,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64004.xml target='_blank' >JVASP-64004</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.974,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64004.zip,https://ndownloader.figshare.com/files/24865562',\n",
       "   'OPT-Bandst,JVASP-64004.zip,https://ndownloader.figshare.com/files/23976695',\n",
       "   'DFT-SCF,JVASP-64004.zip,https://ndownloader.figshare.com/files/23471918'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-7f30422b3bb1e606',\n",
       "  'search': '-Ba-Bi-Te'},\n",
       " {'jid': 'JVASP-64783',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MgGe',\n",
       "  'formation_energy_peratom': 0.38165,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.037260531630788, 5.037260531630788],\n",
       "    [5.037260531630788, 0.0, 5.037260531630788],\n",
       "    [5.037260531630788, 5.037260531630788, 0.0]],\n",
       "   'coords': [[6.283704603340594, 3.7908153966593683, 3.7908153966593683],\n",
       "    [6.283704603340594, 6.283704603340594, 6.283704603340594],\n",
       "    [3.7908153966593683, 6.283704603340594, 3.7908153966593683],\n",
       "    [3.7908153966593683, 3.7908153966593683, 6.283704603340594],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.51863, 2.51863, 2.51863]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'Ge'],\n",
       "   'abc': [7.123761, 7.123761, 7.123761],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.60933,\n",
       "  'epsx': 147.6511,\n",
       "  'epsy': 147.6511,\n",
       "  'epsz': 147.6511,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7222,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64783.xml target='_blank' >JVASP-64783</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.198,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64783.zip,https://ndownloader.figshare.com/files/24863339',\n",
       "   'OPT-Bandst,JVASP-64783.zip,https://ndownloader.figshare.com/files/23975090',\n",
       "   'DFT-SCF,JVASP-64783.zip,https://ndownloader.figshare.com/files/23488796'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-e152dd46a2c1a718',\n",
       "  'search': '-Ba-Ge-Mg'},\n",
       " {'jid': 'JVASP-64046',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4LiRh',\n",
       "  'formation_energy_peratom': 0.72948,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.93462224483416, 4.93462224483416],\n",
       "    [4.93462224483416, -0.0, 4.93462224483416],\n",
       "    [4.93462224483416, 4.93462224483416, 0.0]],\n",
       "   'coords': [[6.181731191258107, 3.68751374336184, 3.68751374336184],\n",
       "    [6.181731191258107, 6.181731191258107, 6.181731191258107],\n",
       "    [3.68751374336184, 6.181731191258107, 3.68751374336184],\n",
       "    [3.68751374336184, 3.68751374336184, 6.181731191258107],\n",
       "    [2.46731, 2.46731, 2.46731],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Li', 'Rh'],\n",
       "   'abc': [6.978607, 6.978607, 6.978607],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': 0.14993,\n",
       "  'epsx': 153.7954,\n",
       "  'epsy': 153.7954,\n",
       "  'epsz': 153.7954,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.803,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64046.xml target='_blank' >JVASP-64046</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.555,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64046.zip,https://ndownloader.figshare.com/files/24860864',\n",
       "   'OPT-Bandst,JVASP-64046.zip,https://ndownloader.figshare.com/files/23976980',\n",
       "   'DFT-SCF,JVASP-64046.zip,https://ndownloader.figshare.com/files/23472116'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-aa63f8a0bdd90b2a',\n",
       "  'search': '-Ba-Li-Rh'},\n",
       " {'jid': 'JVASP-37168',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'YTi',\n",
       "  'formation_energy_peratom': 0.35286,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.6350229717557463, -0.0, 0.0],\n",
       "    [-0.0, 3.6350229717557463, 0.0],\n",
       "    [0.0, -0.0, 3.6350229717557463]],\n",
       "   'coords': [[0.0, 0.0, 0.0], [1.81751, 1.81751, 1.81751]],\n",
       "   'elements': ['Y', 'Ti'],\n",
       "   'abc': [3.63502, 3.63502, 3.63502],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.391,\n",
       "  'spillage': 0.163,\n",
       "  'elastic_tensor': [[31.5, 68.4, 68.4, 0.0, -0.0, 0.0],\n",
       "   [68.4, 31.5, 68.4, -0.0, -0.0, -0.0],\n",
       "   [68.4, 68.4, 31.5, 0.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 27.8, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 27.8, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 0.0, 27.8]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 0.5887,\n",
       "  'maxdiff_bz': 0.6998,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.13227,\n",
       "  'epsx': 151.6305,\n",
       "  'epsy': 151.6305,\n",
       "  'epsz': 151.6305,\n",
       "  'mepsx': 210.2696,\n",
       "  'mepsy': 210.2595,\n",
       "  'mepsz': 210.2766,\n",
       "  'modes': [-0.2, 184.78],\n",
       "  'magmom_outcar': 1.104,\n",
       "  'max_efg': 0.0,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -18.93,\n",
       "  'p-Seebeck': -18.96,\n",
       "  'n-powerfact': 1033.13,\n",
       "  'p-powerfact': 1034.22,\n",
       "  'ncond': 2884495.9,\n",
       "  'pcond': 2875948.0,\n",
       "  'nkappa': 4241680200000000.0,\n",
       "  'pkappa': 4235710800000000.0,\n",
       "  'ehull': 0.3529,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Y',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['Ti',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37168.xml target='_blank' >JVASP-37168</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.729,\n",
       "  'poisson': -1.05,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37168.zip,https://ndownloader.figshare.com/files/23069900',\n",
       "   'OPT-LOPTICS,JVASP-37168.zip,https://ndownloader.figshare.com/files/24292112',\n",
       "   'OPT-Bandst,JVASP-37168.zip,https://ndownloader.figshare.com/files/23907368',\n",
       "   'TBMBJ,JVASP-37168.zip,https://ndownloader.figshare.com/files/23641913',\n",
       "   'DFT-SCF,JVASP-37168.zip,https://ndownloader.figshare.com/files/23350163'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 56.1,\n",
       "  'shear_modulus_gv': 9.3,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-999484',\n",
       "  'search': '-Ti-Y'},\n",
       " {'jid': 'JVASP-64315',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'KBaNb',\n",
       "  'formation_energy_peratom': 1.56875,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.203504163421703, 4.203504163421703],\n",
       "    [4.203504163421703, -0.0, 4.203504163421703],\n",
       "    [4.203504163421703, 4.203504163421703, -0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [6.30525, 6.30525, 6.30525],\n",
       "    [4.2035, 4.2035, 4.2035]],\n",
       "   'elements': ['K', 'Ba', 'Nb'],\n",
       "   'abc': [5.944647, 5.944647, 5.944647],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 5.471,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[6.9, 10.5, 10.5, -0.0, -0.0, -0.0],\n",
       "   [10.5, 6.9, 10.5, -0.0, -0.0, 0.0],\n",
       "   [10.5, 10.5, 6.9, 0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, -2.9, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, -2.9, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 0.0, -2.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.35003,\n",
       "  'epsx': 132.9799,\n",
       "  'epsy': 132.9799,\n",
       "  'epsz': 132.9799,\n",
       "  'mepsx': 206.3574,\n",
       "  'mepsy': 206.7647,\n",
       "  'mepsz': 206.8537,\n",
       "  'modes': [-27.21,\n",
       "   -0.11,\n",
       "   -0.11,\n",
       "   54.62,\n",
       "   62.64,\n",
       "   66.04,\n",
       "   71.24,\n",
       "   75.16,\n",
       "   94.64,\n",
       "   100.29],\n",
       "  'magmom_outcar': 3.414,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.5716,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64315.xml target='_blank' >JVASP-64315</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.011,\n",
       "  'poisson': 0.64,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64315.zip,https://ndownloader.figshare.com/files/23078219',\n",
       "   'OPT-LOPTICS,JVASP-64315.zip,https://ndownloader.figshare.com/files/24861803',\n",
       "   'OPT-Bandst,JVASP-64315.zip,https://ndownloader.figshare.com/files/23978144',\n",
       "   'TBMBJ,JVASP-64315.zip,https://ndownloader.figshare.com/files/23686340',\n",
       "   'DFT-SCF,JVASP-64315.zip,https://ndownloader.figshare.com/files/23473253'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 9.3,\n",
       "  'shear_modulus_gv': -2.46,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-35a99ac7dd0875c0',\n",
       "  'search': '-Ba-K-Nb'},\n",
       " {'jid': 'JVASP-91653',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'Mg3In',\n",
       "  'formation_energy_peratom': -0.07756,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, -0.0, -5.233027186697282],\n",
       "    [-3.1575228936820223, -5.4689458013246846, -0.0],\n",
       "    [-3.1575228936820223, 5.4689458013246846, 0.0]],\n",
       "   'coords': [[-1.5754121080999313, 0.9095357100854052, -3.9247725000000004],\n",
       "    [-3.15752, 3.6498544348818505, -3.9247725000000004],\n",
       "    [-4.739627891900068, 0.9095357100854055, -3.9247725000000004],\n",
       "    [-4.739627891900068, -0.9095357100854049, -1.3082575],\n",
       "    [-3.15752, -3.64985443488185, -1.3082575],\n",
       "    [-1.575412108099931, -0.9095357100854051, -1.3082575],\n",
       "    [-3.15752, -1.823013485920722, -3.9247725000000004],\n",
       "    [-3.15752, 1.8230134859207219, -1.3082575]],\n",
       "   'elements': ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'In', 'In'],\n",
       "   'abc': [5.23303, 6.31501, 6.31501],\n",
       "   'angles': [119.9997, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': 0.93558,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0271,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91653.xml target='_blank' >JVASP-91653</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 3.45,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079072',\n",
       "  'search': '-In-Mg'},\n",
       " {'jid': 'JVASP-50807',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'Ho6ReO12',\n",
       "  'formation_energy_peratom': -3.44532,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.026,\n",
       "  'atoms': {'lattice_mat': [[4.880188886859935,\n",
       "     2.8175797513078504,\n",
       "     3.096966704920237],\n",
       "    [-4.8801899089624365, 2.817578706722979, 3.096966698720128],\n",
       "    [3.25959371e-08, -5.6351584580308325, 3.096966701820181]],\n",
       "   'coords': [[-2.2803240576789294, -0.3525501468278186, 5.978925118388494],\n",
       "    [-1.4454793048453316, 1.7985441831419309, 3.311984881610624],\n",
       "    [-0.8348447528348489, -2.1510943299697467, 3.311984881611262],\n",
       "    [0.8348447528348456, 2.1510943299697454, 5.9789251183887355],\n",
       "    [1.4454793048453325, -1.7985441831419275, 5.978925118389374],\n",
       "    [2.280324057678967, 0.3525501468277958, 3.311984881611482],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.0119338705880914, 0.2748205662503472, 5.5779977546831585],\n",
       "    [1.2439684435393856, -1.6049761716330573, 3.712912245315696],\n",
       "    [1.093151426096111, 4.38686608832986, 5.152391763720133],\n",
       "    [0.7679654270484273, 1.8797967378834444, 3.712912245315916],\n",
       "    [-0.7679654270484282, -1.8797967378834455, 5.577997754684082],\n",
       "    [-2.0119338705880554, -0.2748205662503677, 3.7129122453168177],\n",
       "    [-1.2439684435393856, 1.6049761716330584, 5.5779977546843025],\n",
       "    [3.252560427819208, -3.1401302819164703, 5.152391763718373],\n",
       "    [-3.2525653080091956, 3.1401330994964654, 4.13852133325162],\n",
       "    [-4.345711853915874, -1.2467358064133895, 5.152391763721695],\n",
       "    [-1.0931514260961133, -4.386871723489847, 4.13852133324986],\n",
       "    [4.345716734105864, 1.246738623993381, 4.138521333248297]],\n",
       "   'elements': ['Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Re',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.430104, 6.430104, 6.430105],\n",
       "   'angles': [98.7452, 98.7452, 98.7452],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 14.02,\n",
       "  'magmom_oszicar': 0.998,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -6.54637,\n",
       "  'epsx': 9.8379,\n",
       "  'epsy': 9.8379,\n",
       "  'epsz': 9.2713,\n",
       "  'mepsx': 5.3366,\n",
       "  'mepsy': 5.3365,\n",
       "  'mepsz': 4.7183,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.9460000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -41.03333333333334,\n",
       "  'p-Seebeck': -38.24,\n",
       "  'n-powerfact': 86.23333333333335,\n",
       "  'p-powerfact': 77.92,\n",
       "  'ncond': 30714.30666666667,\n",
       "  'pcond': 30302.10666666667,\n",
       "  'nkappa': 50989994333333.32,\n",
       "  'pkappa': 49895332000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50807.xml target='_blank' >JVASP-50807</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 8.889,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-50807.zip,https://ndownloader.figshare.com/files/24825626',\n",
       "   'OPT-Bandst,JVASP-50807.zip,https://ndownloader.figshare.com/files/23946818',\n",
       "   'TBMBJ,JVASP-50807.zip,https://ndownloader.figshare.com/files/23650247',\n",
       "   'DFT-SCF,JVASP-50807.zip,https://ndownloader.figshare.com/files/23422748'],\n",
       "  'nat': 19,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 2.429,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-753766',\n",
       "  'search': '-Ho-O-Re'},\n",
       " {'jid': 'JVASP-86899',\n",
       "  'spg_number': '193',\n",
       "  'spg_symbol': 'P6_3/mcm',\n",
       "  'formula': 'Zr5Sb4',\n",
       "  'formation_energy_peratom': -0.65847,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[8.849291481858714, -0.0, 0.0],\n",
       "    [-4.424645740929357, 7.663711114798742, -0.0],\n",
       "    [-0.0, -0.0, 5.965889897910754]],\n",
       "   'coords': [[1.247008668744083, 2.159884827859562, 4.4744174999999995],\n",
       "    [4.424647757979957, 2.5545674454300245, 0.0],\n",
       "    [-7.757979957064147e-06, 5.109142554569975, 0.0],\n",
       "    [-3.177638512927943, 5.503825172140437, 4.4744174999999995],\n",
       "    [4.424647757979957, 2.5545674454300245, 2.982945],\n",
       "    [2.494020155816139, 0.0, 1.4914725],\n",
       "    [-1.2470114870720561, 2.159884827859562, 1.4914725],\n",
       "    [6.35526984418386, 0.0, 4.4744174999999995],\n",
       "    [3.177631331255918, 5.503825172140437, 1.4914725],\n",
       "    [-7.757979957064147e-06, 5.109142554569975, 2.982945],\n",
       "    [-1.7159227721749595, 2.9720620858927584, 4.4744174999999995],\n",
       "    [0.0, 0.0, 2.982945],\n",
       "    [2.708721105923356, 4.691647914107243, 4.4744174999999995],\n",
       "    [3.4318416662516014, 0.0, 4.4744174999999995],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [5.417448333748398, 0.0, 1.4914725],\n",
       "    [1.7159188940766408, 2.9720620858927584, 1.4914725],\n",
       "    [-2.7087272278250407, 4.691647914107243, 1.4914725]],\n",
       "   'elements': ['Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb'],\n",
       "   'abc': [8.84929, 8.849293, 5.96589],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 100,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1000,\n",
       "  'optb88vdw_total_energy': -4.80068,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '153609',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0257,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86899.xml target='_blank' >JVASP-86899</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '193',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 7.742,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86899.zip,https://ndownloader.figshare.com/files/24010973',\n",
       "   'DFT-SCF,JVASP-86899.zip,https://ndownloader.figshare.com/files/23568608'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570196',\n",
       "  'search': '-Sb-Zr'},\n",
       " {'jid': 'JVASP-64721',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4NbHg',\n",
       "  'formation_energy_peratom': 0.89619,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.968882560851638, 4.968882560851638],\n",
       "    [4.968882560851638, 0.0, 4.968882560851638],\n",
       "    [4.968882560851638, 4.968882560851638, -0.0]],\n",
       "   'coords': [[6.210971320642073, 3.726788679357964, 3.726788679357964],\n",
       "    [6.210971320642073, 6.210971320642073, 6.210971320642073],\n",
       "    [3.726788679357964, 6.210971320642073, 3.726788679357964],\n",
       "    [3.726788679357964, 3.726788679357964, 6.210971320642073],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.48444, 2.48444, 2.48444]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Nb', 'Hg'],\n",
       "   'abc': [7.027057, 7.027057, 7.027057],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.804,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.26817,\n",
       "  'epsx': 219.3521,\n",
       "  'epsy': 219.3521,\n",
       "  'epsz': 219.3521,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.593,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.068,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64721.xml target='_blank' >JVASP-64721</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.704,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64721.zip,https://ndownloader.figshare.com/files/24863096',\n",
       "   'OPT-Bandst,JVASP-64721.zip,https://ndownloader.figshare.com/files/23974841',\n",
       "   'DFT-SCF,JVASP-64721.zip,https://ndownloader.figshare.com/files/23488535'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-c789751652cd9608',\n",
       "  'search': '-Ba-Hg-Nb'},\n",
       " {'jid': 'JVASP-50006',\n",
       "  'spg_number': '160',\n",
       "  'spg_symbol': 'R3m',\n",
       "  'formula': 'RbTaO3',\n",
       "  'formation_energy_peratom': -2.83629,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.391,\n",
       "  'atoms': {'lattice_mat': [[4.069168218048888,\n",
       "     -0.0838446296137454,\n",
       "     -0.0805636054000867],\n",
       "    [0.0853006661448266, 4.069138774916545, -0.0805636066851085],\n",
       "    [0.0853006648224388, 0.0818276126789741, 4.069112780830905]],\n",
       "   'coords': [[0.10285278460770514, 0.09866470253369697, 0.09480411760990737],\n",
       "    [2.187864816317082, 2.098776733263643, 2.0166551071212973],\n",
       "    [0.22970736122221155, 2.2002327994481687, 2.1141416247375626],\n",
       "    [2.207874861341604, 0.13809471144667432, 2.114141624737561],\n",
       "    [2.207874861341422, 2.1179703235778433, 0.053647098003697075]],\n",
       "   'elements': ['Rb', 'Ta', 'O', 'O', 'O'],\n",
       "   'abc': [4.070831, 4.070831, 4.070827],\n",
       "   'angles': [89.957, 89.957, 89.957],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 1.98,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[254.7, 94.3, 58.5, -0.0, 45.3, 0.0],\n",
       "   [94.3, 254.7, 58.5, -0.0, -45.3, 0.0],\n",
       "   [58.5, 58.5, 262.3, -0.0, -0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 80.2, 0.0, 45.3],\n",
       "   [45.3, -45.3, -0.0, 0.0, 34.4, -0.0],\n",
       "   [0.0, 0.0, 0.0, 45.3, -0.0, 34.4]],\n",
       "  'effective_masses_300K': {'p': [1.73, 1.73, 1.73], 'n': [0.74, 0.74, 0.74]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -6.30033,\n",
       "  'epsx': 5.4898,\n",
       "  'epsy': 5.4947,\n",
       "  'epsz': 5.499,\n",
       "  'mepsx': 4.6517,\n",
       "  'mepsy': 4.6551,\n",
       "  'mepsz': 4.6584,\n",
       "  'modes': [-0.12,\n",
       "   -0.1,\n",
       "   -0.05,\n",
       "   119.76,\n",
       "   119.76,\n",
       "   132.02,\n",
       "   132.02,\n",
       "   133.95,\n",
       "   135.61,\n",
       "   185.19,\n",
       "   185.19,\n",
       "   188.95,\n",
       "   188.95,\n",
       "   202.85,\n",
       "   223.14,\n",
       "   242.07,\n",
       "   261.06,\n",
       "   261.06,\n",
       "   298.65,\n",
       "   307.73,\n",
       "   307.73,\n",
       "   406.74,\n",
       "   406.74,\n",
       "   432.25,\n",
       "   489.28,\n",
       "   489.28,\n",
       "   511.57,\n",
       "   519.14,\n",
       "   519.14,\n",
       "   836.87],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 28.457,\n",
       "  'avg_elec_mass': 0.7399999999999999,\n",
       "  'avg_hole_mass': 1.7299999999999998,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.17572,\n",
       "  'dfpt_piezo_max_dij': 9.292049972410473,\n",
       "  'dfpt_piezo_max_dielectric': 90.83234059,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 5.41083508,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 85.42150551,\n",
       "  'max_ir_mode': 4.93,\n",
       "  'min_ir_mode': 1.57,\n",
       "  'n-Seebeck': -292.6566666666667,\n",
       "  'p-Seebeck': 425.3166666666666,\n",
       "  'n-powerfact': 3751.72,\n",
       "  'p-powerfact': 2373.9666666666667,\n",
       "  'ncond': 43833.22,\n",
       "  'pcond': 13123.963333333333,\n",
       "  'nkappa': 277452900000000.03,\n",
       "  'pkappa': 155791199999999.97,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '0.019',\n",
       "    '0.217',\n",
       "    '0.208',\n",
       "    '0.217',\n",
       "    '-0.003',\n",
       "    '0.199',\n",
       "    '0.208',\n",
       "    '0.199',\n",
       "    '-0.016'],\n",
       "   ['Ta',\n",
       "    'a',\n",
       "    '0.816',\n",
       "    '10.086',\n",
       "    '9.688',\n",
       "    '10.086',\n",
       "    '-0.043',\n",
       "    '9.289',\n",
       "    '9.688',\n",
       "    '9.289',\n",
       "    '-0.772'],\n",
       "   ['O',\n",
       "    'b',\n",
       "    '28.457',\n",
       "    '-0.008',\n",
       "    '-0.008',\n",
       "    '-0.008',\n",
       "    '-14.22',\n",
       "    '0.209',\n",
       "    '-0.008',\n",
       "    '0.209',\n",
       "    '-14.237']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50006.xml target='_blank' >JVASP-50006</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '160',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 7.739,\n",
       "  'poisson': 0.36,\n",
       "  'raw_files': ['FD-ELAST,JVASP-50006.zip,https://ndownloader.figshare.com/files/23071529',\n",
       "   'DFPT,JVASP-50006.zip,https://ndownloader.figshare.com/files/22956029',\n",
       "   'OPT-LOPTICS,JVASP-50006.zip,https://ndownloader.figshare.com/files/24827120',\n",
       "   'OPT-Bandst,JVASP-50006.zip,https://ndownloader.figshare.com/files/23943701',\n",
       "   'TBMBJ,JVASP-50006.zip,https://ndownloader.figshare.com/files/23670998',\n",
       "   'DFT-SCF,JVASP-50006.zip,https://ndownloader.figshare.com/files/23419967'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 132.7,\n",
       "  'shear_modulus_gv': 67.16,\n",
       "  'mbj_bandgap': 3.351,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-755018',\n",
       "  'search': '-O-Rb-Ta'},\n",
       " {'jid': 'JVASP-98438',\n",
       "  'spg_number': '19',\n",
       "  'spg_symbol': 'P2_12_12_1',\n",
       "  'formula': 'PH5N2O4',\n",
       "  'formation_energy_peratom': -0.69247,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.678165757927159, 0.0, 0.0],\n",
       "    [0.0, 7.4263456495432, 0.0],\n",
       "    [0.0, 0.0, 10.1818087969192]],\n",
       "   'coords': [[5.394865764141448, 5.112247336356718, 3.3782950007958616],\n",
       "    [3.122389235858551, 2.314102663643289, 8.469200000795855],\n",
       "    [2.555780764141453, 6.027277663643282, 6.803514999204148],\n",
       "    [0.28330423585854575, 1.3990723363567092, 1.7126099992041437],\n",
       "    [1.0818413813716679, 4.810243080400847, 10.061967535464932],\n",
       "    [4.596328618628337, 1.0970680804008415, 5.2107474645350695],\n",
       "    [3.9209263813716633, 6.329281919599153, 0.11984246453506146],\n",
       "    [3.1516204190354777, 3.477157424447528, 4.4074743969954655],\n",
       "    [5.365634580964522, 3.9491925755524733, 9.498379396995468],\n",
       "    [0.31253541903548276, 0.23601757555247224, 5.774335603004532],\n",
       "    [2.526549580964517, 7.1903324244475275, 0.6834306030045333],\n",
       "    [1.9407383722757805, 2.9621226243940524, 3.3181615871458936],\n",
       "    [0.8983466277242199, 4.4642273756059465, 8.409066587145908],\n",
       "    [1.7572436186283327, 2.6161069195991584, 4.971062535464943],\n",
       "    [3.7374316277242174, 6.675297624394054, 1.7727434128540982],\n",
       "    [2.551215188066538, 0.7025252929880581, 4.18530710563352],\n",
       "    [0.2878698119334611, 6.7238247070119455, 9.276212105633514],\n",
       "    [5.390300188066539, 3.0106497070119405, 5.996502894366486],\n",
       "    [3.1269548119334605, 4.415700292988054, 0.905597894366486],\n",
       "    [3.6358342060494926, 1.4844092665454631, 3.1082517816690394],\n",
       "    [4.881420793950507, 5.941940733454536, 8.19915678166904],\n",
       "    [0.7967492060494973, 2.2287657334545377, 7.073558218330962],\n",
       "    [2.042335793950505, 5.197584266545465, 1.9826532183309618],\n",
       "    [4.779823372275782, 0.7510523756059468, 6.863648412854092],\n",
       "    [2.459016490315285, 2.7232366178575216, 4.19187315675978],\n",
       "    [5.298101490315277, 0.9899383821424818, 5.98993684324024],\n",
       "    [3.2191535096847224, 6.436411617857513, 0.8990318432402288],\n",
       "    [0.38006850968471806, 4.7031133821424875, 9.282778156759761],\n",
       "    [5.326560892453116, 5.931324608429064, 9.13472583739049],\n",
       "    [0.3516091075468876, 2.218149608429061, 6.137989162609509],\n",
       "    [2.4874758924531077, 5.208200391570936, 1.0470841626094958],\n",
       "    [3.190694107546883, 1.4950253915709406, 4.043820837390512],\n",
       "    [3.739193602247255, 3.329826578070029, 9.436086755138373],\n",
       "    [4.778061397752745, 4.096523421929966, 4.345181755138374],\n",
       "    [0.49474836542860096, 0.9212926548014638, 3.187481390748961],\n",
       "    [2.3443366345713983, 6.505057345198539, 8.27838639074896],\n",
       "    [3.333833365428599, 2.791882345198534, 6.994328609251041],\n",
       "    [5.1834216345714, 4.634467654801461, 1.903423609251033],\n",
       "    [1.0868118961397126, 2.7261295774104632, 1.6314985313568595],\n",
       "    [3.92589689613971, 0.9870454225895383, 8.550311468643143],\n",
       "    [4.59135810386029, 6.439304577410459, 3.4594064686431345],\n",
       "    [4.453635936248131, 1.5499535611773643, 1.4912522317288885],\n",
       "    [4.063619063751869, 5.876396438822637, 6.5821572317289],\n",
       "    [1.6145509362481312, 2.163221438822637, 8.690557768271102],\n",
       "    [1.2245340637518682, 5.263128561177364, 3.5996527682711075],\n",
       "    [1.9389763977527517, 7.043001578070035, 5.836628244861629],\n",
       "    [1.7522731038602835, 4.700220422589542, 6.722403531356859],\n",
       "    [0.9001086022472514, 0.38334842192996893, 0.7457232448616282]],\n",
       "   'elements': ['P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.67817, 7.42635, 10.18181],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.983,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.66104,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 6.73,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '24104',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.4451,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98438.xml target='_blank' >JVASP-98438</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '19',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 1.981,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 48,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-721442',\n",
       "  'search': '-H-N-O-P'},\n",
       " {'jid': 'JVASP-43622',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'AlFeO3',\n",
       "  'formation_energy_peratom': -2.22845,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.307,\n",
       "  'atoms': {'lattice_mat': [[4.857428829340624, 0.0, 0.0],\n",
       "    [-0.0, 5.116885743474756, 0.0],\n",
       "    [0.0, 0.0, 7.351297713837497]],\n",
       "   'coords': [[0.0, 2.558445, 0.0],\n",
       "    [0.0, 2.558445, 3.67565],\n",
       "    [2.428715, 0.0, 0.0],\n",
       "    [2.428715, 0.0, 3.67565],\n",
       "    [0.12050030243476706, 4.83630534085008, 5.513475],\n",
       "    [2.3082146975652322, 2.2778603408500806, 5.513475],\n",
       "    [2.5492153024347664, 2.839029659149919, 1.837825],\n",
       "    [4.736929697565233, 0.2805846591499188, 1.837825],\n",
       "    [3.929191854858373, 4.11803958175015, 0.526642313358791],\n",
       "    [3.356953145141627, 1.5595945817501504, 3.1490076866412093],\n",
       "    [3.356953145141627, 1.5595945817501504, 0.526642313358791],\n",
       "    [3.100103488139152, 0.29623350878620197, 5.513475],\n",
       "    [1.7573265118608474, 4.820656491213796, 1.837825],\n",
       "    [0.9282381451416264, 0.9988504182498493, 4.202292313358788],\n",
       "    [1.500476854858374, 3.5572954182498493, 6.8246576866412125],\n",
       "    [0.9282381451416264, 0.9988504182498493, 6.8246576866412125],\n",
       "    [3.929191854858373, 4.11803958175015, 3.1490076866412093],\n",
       "    [0.6713884881391525, 2.2622114912137983, 1.837825],\n",
       "    [1.500476854858374, 3.5572954182498493, 4.202292313358788],\n",
       "    [4.186041511860847, 2.854678508786203, 5.513475]],\n",
       "   'elements': ['Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.85743, 5.11689, 7.3513],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.04, 0.03, 0.05], 'n': [0.04, 0.03, 0.05]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -5.51672,\n",
       "  'epsx': 97.4574,\n",
       "  'epsy': 77.1535,\n",
       "  'epsz': 129.2613,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 18.999000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.04,\n",
       "  'avg_hole_mass': 0.04,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -158.32333333333335,\n",
       "  'p-Seebeck': 186.89333333333335,\n",
       "  'n-powerfact': 150.66,\n",
       "  'p-powerfact': 492.28,\n",
       "  'ncond': 3429.61,\n",
       "  'pcond': 5424.586666666667,\n",
       "  'nkappa': 33482031333333.324,\n",
       "  'pkappa': 46878383666666.664,\n",
       "  'ehull': 0.153,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43622.xml target='_blank' >JVASP-43622</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.756,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-43622.zip,https://ndownloader.figshare.com/files/24820625',\n",
       "   'OPT-Bandst,JVASP-43622.zip,https://ndownloader.figshare.com/files/23945924',\n",
       "   'DFT-SCF,JVASP-43622.zip,https://ndownloader.figshare.com/files/23376125'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-776883',\n",
       "  'search': '-Al-Fe-O'},\n",
       " {'jid': 'JVASP-64515',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MgIn',\n",
       "  'formation_energy_peratom': 0.28297,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.125450872018043, 5.125450872018043],\n",
       "    [5.125450872018043, -0.0, 5.125450872018043],\n",
       "    [5.125450872018043, 5.125450872018043, -0.0]],\n",
       "   'coords': [[6.400018165872002, 3.8508818341279603, 3.8508818341279603],\n",
       "    [6.400018165872002, 6.400018165872002, 6.400018165872002],\n",
       "    [3.8508818341279603, 6.400018165872002, 3.8508818341279603],\n",
       "    [3.8508818341279603, 3.8508818341279603, 6.400018165872002],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.562725, 2.562725, 2.562725]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'In'],\n",
       "   'abc': [7.248481, 7.248481, 7.248481],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.79738,\n",
       "  'epsx': 179.4974,\n",
       "  'epsy': 179.4974,\n",
       "  'epsz': 179.4974,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.537,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64515.xml target='_blank' >JVASP-64515</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.245,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64515.zip,https://ndownloader.figshare.com/files/24862472',\n",
       "   'OPT-Bandst,JVASP-64515.zip,https://ndownloader.figshare.com/files/23974103',\n",
       "   'DFT-SCF,JVASP-64515.zip,https://ndownloader.figshare.com/files/23474033'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-841528eb09177f92',\n",
       "  'search': '-Ba-In-Mg'},\n",
       " {'jid': 'JVASP-63957',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MgTc',\n",
       "  'formation_energy_peratom': 1.08591,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.870624015604939, 4.870624015604939],\n",
       "    [4.870624015604939, 0.0, 4.870624015604939],\n",
       "    [4.870624015604939, 4.870624015604939, 0.0]],\n",
       "   'coords': [[6.098525870841764, 3.6427141291582736, 3.6427141291582736],\n",
       "    [6.098525870841764, 6.098525870841764, 6.098525870841764],\n",
       "    [3.6427141291582736, 6.098525870841764, 3.6427141291582736],\n",
       "    [3.6427141291582736, 3.6427141291582736, 6.098525870841764],\n",
       "    [2.43531, 2.43531, 2.43531],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'Tc'],\n",
       "   'abc': [6.888097, 6.888097, 6.888097],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': 0.28035,\n",
       "  'epsx': 166.8851,\n",
       "  'epsy': 166.8851,\n",
       "  'epsz': 166.8851,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1364,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63957.xml target='_blank' >JVASP-63957</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.826,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63957.zip,https://ndownloader.figshare.com/files/24865466',\n",
       "   'OPT-Bandst,JVASP-63957.zip,https://ndownloader.figshare.com/files/23976413',\n",
       "   'DFT-SCF,JVASP-63957.zip,https://ndownloader.figshare.com/files/23471663'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-49ec49c5dfefae81',\n",
       "  'search': '-Ba-Mg-Tc'},\n",
       " {'jid': 'JVASP-52881',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'K3CaP2HO8',\n",
       "  'formation_energy_peratom': -2.50095,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.395,\n",
       "  'atoms': {'lattice_mat': [[4.9395625275590636,\n",
       "     2.872916735591102,\n",
       "     -0.3662855736199464],\n",
       "    [-4.9395625275590636, 2.872916735591102, 0.3662855736199464],\n",
       "    [0.0011216674990108, 0.0, 7.407871337101819]],\n",
       "   'coords': [[0.00056, 0.0, 3.703935],\n",
       "    [1.6588966888340786, 2.8729200000000006, 1.2621970815982924],\n",
       "    [-1.6577766888340788, 2.87292, 6.145672918401651],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.604739440060232, 2.87292, 5.40918433508775],\n",
       "    [-1.603619440060232, 2.87292, 1.9986856649122495],\n",
       "    [0.00056, 2.87292, 3.703935],\n",
       "    [3.141146381469288, 2.8729199999999993, 5.520298713766665],\n",
       "    [-3.1400263814692884, 2.8729199999999997, 1.887571286233335],\n",
       "    [1.2048982156671235, 2.8729200000000006, 3.8813232644478197],\n",
       "    [-1.2037782156671235, 2.8729200000000006, 3.5265467355521807],\n",
       "    [0.9990720270478447, 4.139435771933084, 6.065219279267119],\n",
       "    [0.9990720270478431, 1.6064042280669162, 6.065219279267119],\n",
       "    [-0.9979520270478431, 1.6064042280669162, 1.3426507207328824],\n",
       "    [-0.9979520270478439, 4.139435771933084, 1.3426507207328824]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'Ca',\n",
       "    'P',\n",
       "    'P',\n",
       "    'H',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.726001, 5.726001, 7.40787],\n",
       "   'angles': [86.3398, 93.6602, 119.7706],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [4.05, 2.09, 27.23], 'n': [0.66, 0.66, 0.43]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.68293,\n",
       "  'epsx': 2.7496,\n",
       "  'epsy': 2.6832,\n",
       "  'epsz': 2.6601,\n",
       "  'mepsx': 2.3085,\n",
       "  'mepsy': 2.2448,\n",
       "  'mepsz': 2.2308,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '35344',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -134.64,\n",
       "  'p-Seebeck': 394.90333333333336,\n",
       "  'n-powerfact': 892.1833333333334,\n",
       "  'p-powerfact': 648.4499999999999,\n",
       "  'ncond': 49927.47,\n",
       "  'pcond': 4517.83,\n",
       "  'nkappa': 113457553333333.33,\n",
       "  'pkappa': 42268653333333.336,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-52881.xml target='_blank' >JVASP-52881</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.751,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-52881.zip,https://ndownloader.figshare.com/files/24837704',\n",
       "   'OPT-Bandst,JVASP-52881.zip,https://ndownloader.figshare.com/files/23968001',\n",
       "   'TBMBJ,JVASP-52881.zip,https://ndownloader.figshare.com/files/23666243',\n",
       "   'DFT-SCF,JVASP-52881.zip,https://ndownloader.figshare.com/files/23416538'],\n",
       "  'nat': 15,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 8.178,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-696878',\n",
       "  'search': '-Ca-H-K-O-P'},\n",
       " {'jid': 'JVASP-98354',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'Ba9Y2Si6O24',\n",
       "  'formation_energy_peratom': -3.27649,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.611,\n",
       "  'atoms': {'lattice_mat': [[5.040557479416814,\n",
       "     2.9101639977072193,\n",
       "     7.441032186662475],\n",
       "    [-5.040585597117545, 2.91016815553557, 7.441049685460966],\n",
       "    [-1.05066154413e-05, -5.8203696853568925, 7.441055744116102]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [-3.847178556053347e-05, 1.2499757810149986e-05, 14.785987946092924],\n",
       "    [-1.5282144401559037e-06, -5.249975780699892e-05, 7.537152053907066],\n",
       "    [-1.5627070001282934, -2.659655763453467, 12.418822394683229],\n",
       "    [-1.5220026177643935, 2.6831377703886603, 12.418792375579766],\n",
       "    [3.0846193201190064, -0.023540602105869946, 12.41879525242644],\n",
       "    [1.5626670001282923, 2.6596157634534667, 9.904317605316773],\n",
       "    [1.5219626177643941, -2.683177770388657, 9.904347624420232],\n",
       "    [-3.084659320119008, 0.023500602105870533, 9.904344747573555],\n",
       "    [-2.6104502423899965e-05, -3.1137833920475734e-05, 18.650553314185842],\n",
       "    [-1.3895497573569762e-05, -8.86216607594972e-06, 3.6725866858141547],\n",
       "    [-1.731398941567596, 3.0774261120843756, 9.073842231771799],\n",
       "    [-1.7994653808624832, -3.0381586445481257, 9.073869068637908],\n",
       "    [3.530829762444159, -0.03933363951237872, 9.07383921279233],\n",
       "    [1.7313589415675978, -3.077466112084374, 13.249297768228201],\n",
       "    [1.7994253808624823, 3.0381186445481267, 13.249270931362096],\n",
       "    [-3.530869762444157, 0.039293639512376556, 13.249300787207677],\n",
       "    [-0.9516940928708297, 1.6988452440787365, 9.51789443576066],\n",
       "    [0.995390273440913, 1.673605417590492, 12.805163496101732],\n",
       "    [-1.9471453070485087, 0.025239916161752942, 12.805208637299495],\n",
       "    [0.9516540928708294, -1.6988852440787354, 12.805245564239339],\n",
       "    [-0.9418785575812179, -4.319925614617347, 9.71813601469028],\n",
       "    [4.212077961983335, 1.3442192957091508, 9.718167989548693],\n",
       "    [-3.2702084111114122, 2.9756075462805116, 9.718193238109496],\n",
       "    [0.941838557581218, 4.31988561461735, 12.605003985309724],\n",
       "    [-4.212117961983335, -1.3442592957091504, 12.60497201045131],\n",
       "    [3.27016841111141, -2.9756475462805128, 12.60494676189051],\n",
       "    [-0.95306578658886, -1.5191813508405445, 17.353209711529566],\n",
       "    [-1.1717366395431161, 2.7054890574312433, 14.944433562310484],\n",
       "    [-0.8391031132110174, 1.584881280293985, 17.353161056699758],\n",
       "    [0.9530257865888574, 1.5191413508405474, 4.969930288470437],\n",
       "    [-1.792163455060343, 0.06581445803651524, 4.969913159841953],\n",
       "    [0.8390631132110165, -1.584921280293984, 4.969978943300248],\n",
       "    [-1.7572630725254892, -2.36749212532367, 14.944467538764687],\n",
       "    [2.928835638803163, -0.33800195798413235, 14.944456418233997],\n",
       "    [1.947105307048508, -0.02527991616175171, 9.517931362700502],\n",
       "    [1.7572230725254898, 2.3674521253236724, 7.378672461235317],\n",
       "    [-2.928875638803164, 0.3379619579841333, 7.378683581766003],\n",
       "    [1.1716966395431185, -2.705529057431241, 7.378706437689514],\n",
       "    [1.7921234550603433, -0.06585445803651542, 17.35322684015804],\n",
       "    [-0.9954302734409115, -1.673645417590493, 9.517976503898268]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Y',\n",
       "    'Y',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [9.446968, 9.447003, 9.447014],\n",
       "   'angles': [64.4931, 64.4931, 64.4932],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.88195,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0019,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98354.xml target='_blank' >JVASP-98354</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.985,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 41,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1019533',\n",
       "  'search': '-Ba-O-Si-Y'},\n",
       " {'jid': 'JVASP-53435',\n",
       "  'spg_number': '122',\n",
       "  'spg_symbol': 'I-42d',\n",
       "  'formula': 'Sm2ZnS4',\n",
       "  'formation_energy_peratom': -1.69558,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.4,\n",
       "  'atoms': {'lattice_mat': [[7.004122437404428,\n",
       "     -4.603308e-10,\n",
       "     -2.2447020148970753],\n",
       "    [-3.611251786613138, 5.876623196075001, -2.553540445648493],\n",
       "    [0.2183821320622516, -1.42405e-11, 7.3517829046220395]],\n",
       "   'coords': [[-0.49983032123807697, 3.804041036671793, 0.7068664112022375],\n",
       "    [3.002229678761575, 2.072578963328283, -0.415483588798104],\n",
       "    [2.1962653212380774, 5.010888963328207, -3.1059864112022364],\n",
       "    [5.916705321238426, 0.8657310366717162, 3.1234435887981027],\n",
       "    [-1.64184, 4.407465, 4.237065],\n",
       "    [1.8602200000000002, 1.469155, 3.114715],\n",
       "    [-3.0023877951193008, 5.29777314839149, 1.2578757173024808],\n",
       "    [0.046385402325865896, 5.698790374802548, 2.9225405442103303],\n",
       "    [0.49967220488119485, 0.578846851608489, 0.13552571730304452],\n",
       "    [1.1836152645013482, 2.7604803748027646, 5.144563467577801],\n",
       "    [2.099957128292274, 3.517156851608481, 1.7026902709096314],\n",
       "    [3.5484454023256333, 0.17782962519726483, 1.8001905442101553],\n",
       "    [4.467295264501162, 3.1161396251974818, -3.3295665324224415],\n",
       "    [5.60201712829185, 2.3594631483914386, 0.5803402709090171]],\n",
       "   'elements': ['Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Zn',\n",
       "    'Zn',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [7.355024, 7.355022, 7.355023],\n",
       "   'angles': [111.199, 106.0683, 111.199],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 12.68,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [1.97, 1.19, 1.58], 'n': [0.57, 0.3, 0.43]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -3.4071,\n",
       "  'epsx': 8.6278,\n",
       "  'epsy': 8.9197,\n",
       "  'epsz': 8.7738,\n",
       "  'mepsx': 7.2393,\n",
       "  'mepsy': 7.3596,\n",
       "  'mepsz': 7.3001,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.4333333333333333,\n",
       "  'avg_hole_mass': 1.58,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.03817,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 33.47565091,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 8.47128365,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 25.00436726,\n",
       "  'max_ir_mode': 3.74,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -109.26333333333332,\n",
       "  'p-Seebeck': 323.93333333333334,\n",
       "  'n-powerfact': 724.7033333333334,\n",
       "  'p-powerfact': 1961.2833333333335,\n",
       "  'ncond': 57011.256666666675,\n",
       "  'pcond': 18399.916666666668,\n",
       "  'nkappa': 120790389333333.33,\n",
       "  'pkappa': 134806813333333.3,\n",
       "  'ehull': 0.0713,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-53435.xml target='_blank' >JVASP-53435</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '122',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.375,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-53435.zip,https://ndownloader.figshare.com/files/22956911',\n",
       "   'OPT-LOPTICS,JVASP-53435.zip,https://ndownloader.figshare.com/files/24838901',\n",
       "   'OPT-Bandst,JVASP-53435.zip,https://ndownloader.figshare.com/files/23964191',\n",
       "   'TBMBJ,JVASP-53435.zip,https://ndownloader.figshare.com/files/23666714'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 2.495,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-675067',\n",
       "  'search': '-S-Sm-Zn'},\n",
       " {'jid': 'JVASP-42398',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'Li2FeO2F',\n",
       "  'formation_energy_peratom': -2.23094,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.004,\n",
       "  'atoms': {'lattice_mat': [[1.413929176152854, -2.448997518831991, -0.0],\n",
       "    [1.413929176152854, 2.448997518831991, 0.0],\n",
       "    [0.0, 0.0, 14.023486453765049]],\n",
       "   'coords': [[1.41393, -0.8163349659999842, 11.712357976499868],\n",
       "    [1.41393, 0.8163349659999841, 2.3111320235001362],\n",
       "    [0.0, 0.0, 7.011745],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.41393, -0.8163349659999842, 4.666476398313317],\n",
       "    [1.41393, 0.8163349659999841, 9.357013601686683],\n",
       "    [1.41393, -0.8163349659999842, 8.303158859316307],\n",
       "    [1.41393, 0.8163349659999841, 5.7203311406836885],\n",
       "    [0.0, 0.0, 3.6122160417479265],\n",
       "    [0.0, 0.0, 10.411273958252071],\n",
       "    [1.41393, -0.8163349659999842, 1.1585190891188952],\n",
       "    [1.41393, 0.8163349659999841, 12.864970910881107]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [2.827861, 2.827861, 14.02349],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[210.4, 120.4, 63.0, 0.0, 2.3, -0.0],\n",
       "   [120.4, 210.4, 63.0, 0.0, -2.3, -0.0],\n",
       "   [63.0, 63.0, 206.3, 0.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 45.0, 0.0, 2.3],\n",
       "   [2.3, -2.3, -0.0, 0.0, 59.3, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 2.3, -0.0, 59.3]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.01], 'n': [0.0, 0.0, 0.01]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -4.33716,\n",
       "  'epsx': 31.8585,\n",
       "  'epsy': 31.8585,\n",
       "  'epsz': 13.131,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.28,\n",
       "   -0.28,\n",
       "   -0.27,\n",
       "   72.75,\n",
       "   72.75,\n",
       "   99.61,\n",
       "   99.61,\n",
       "   138.05,\n",
       "   171.9,\n",
       "   171.9,\n",
       "   189.54,\n",
       "   238.69,\n",
       "   238.69,\n",
       "   273.26,\n",
       "   273.26,\n",
       "   282.18,\n",
       "   282.18,\n",
       "   307.2,\n",
       "   307.2,\n",
       "   321.57,\n",
       "   343.91,\n",
       "   402.51,\n",
       "   430.41,\n",
       "   430.41,\n",
       "   431.93,\n",
       "   431.93,\n",
       "   485.6,\n",
       "   514.55,\n",
       "   514.55,\n",
       "   516.24,\n",
       "   516.24,\n",
       "   530.21,\n",
       "   546.89,\n",
       "   590.62,\n",
       "   630.51,\n",
       "   654.4],\n",
       "  'magmom_outcar': 1.9859999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0033333333333333335,\n",
       "  'avg_hole_mass': 0.0033333333333333335,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 35.419999999999995,\n",
       "  'p-Seebeck': 37.236666666666665,\n",
       "  'n-powerfact': 8.196666666666667,\n",
       "  'p-powerfact': 12.793333333333331,\n",
       "  'ncond': 77237.54,\n",
       "  'pcond': 77168.40333333334,\n",
       "  'nkappa': 178200804683333.28,\n",
       "  'pkappa': 180416553480000.03,\n",
       "  'ehull': 0.0247,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42398.xml target='_blank' >JVASP-42398</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.128,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['FD-ELAST,JVASP-42398.zip,https://ndownloader.figshare.com/files/23074073',\n",
       "   'OPT-LOPTICS,JVASP-42398.zip,https://ndownloader.figshare.com/files/24809471',\n",
       "   'OPT-Bandst,JVASP-42398.zip,https://ndownloader.figshare.com/files/23938346',\n",
       "   'TBMBJ,JVASP-42398.zip,https://ndownloader.figshare.com/files/23671811',\n",
       "   'DFT-SCF,JVASP-42398.zip,https://ndownloader.figshare.com/files/23376239'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 124.43,\n",
       "  'shear_modulus_gv': 58.1,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-781963',\n",
       "  'search': '-F-Fe-Li-O'},\n",
       " {'jid': 'JVASP-16930',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'VS2',\n",
       "  'formation_energy_peratom': -0.94178,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.616031795004235,\n",
       "     -0.3250587272372852,\n",
       "     -0.1925265040214088],\n",
       "    [5.998762623672494, 2.8093391446912985, -0.1925265034671919],\n",
       "    [5.998762671044886, 1.1813599578765368, 2.5561371581820174]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [10.981218735730348, 2.1625748256803847, 1.2808467149705023],\n",
       "    [7.6323312642696495, 1.5030651743196148, 0.8902332850294971]],\n",
       "   'elements': ['V', 'S', 'S'],\n",
       "   'abc': [6.626808, 6.626808, 6.626808],\n",
       "   'angles': [27.8955, 27.8955, 27.8954],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[151.8, 25.5, 11.1, 0.0, -1.6, 0.0],\n",
       "   [25.5, 151.8, 11.1, 0.0, 1.6, 0.0],\n",
       "   [11.1, 11.1, 45.2, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 63.2, 0.0, -1.6],\n",
       "   [-1.6, 1.6, 0.0, 0.0, -7.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, -1.6, 0.0, -7.0]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -4.54417,\n",
       "  'epsx': 13.6098,\n",
       "  'epsy': 41.839,\n",
       "  'epsz': 42.5785,\n",
       "  'mepsx': 10.9335,\n",
       "  'mepsy': 47.5043,\n",
       "  'mepsz': 48.4708,\n",
       "  'modes': [-20.33,\n",
       "   -20.33,\n",
       "   -0.08,\n",
       "   -0.08,\n",
       "   -0.08,\n",
       "   51.24,\n",
       "   213.13,\n",
       "   213.13,\n",
       "   216.43,\n",
       "   216.43,\n",
       "   239.9,\n",
       "   239.9,\n",
       "   240.7,\n",
       "   240.7,\n",
       "   354.07,\n",
       "   362.53,\n",
       "   423.46,\n",
       "   427.02],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 44.097,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 13.313333333333333,\n",
       "  'p-Seebeck': 12.363333333333335,\n",
       "  'n-powerfact': 468.8833333333334,\n",
       "  'p-powerfact': 442.19000000000005,\n",
       "  'ncond': 2177113.8633333333,\n",
       "  'pcond': 2187065.8633333333,\n",
       "  'nkappa': 2933107063333333.5,\n",
       "  'pkappa': 2945541019999999.5,\n",
       "  'ehull': 0.0236,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['V',\n",
       "    'a',\n",
       "    '-44.097',\n",
       "    '-13.377',\n",
       "    '-7.921',\n",
       "    '-13.377',\n",
       "    '21.193',\n",
       "    '-1.562',\n",
       "    '-7.921',\n",
       "    '-1.562',\n",
       "    '22.904'],\n",
       "   ['S',\n",
       "    'c',\n",
       "    '-43.1',\n",
       "    '-13.074',\n",
       "    '-7.743',\n",
       "    '-13.074',\n",
       "    '20.714',\n",
       "    '-1.525',\n",
       "    '-7.743',\n",
       "    '-1.525',\n",
       "    '22.386']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-16930.xml target='_blank' >JVASP-16930</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.397,\n",
       "  'poisson': 0.46,\n",
       "  'raw_files': ['FD-ELAST,JVASP-16930.zip,https://ndownloader.figshare.com/files/23008268',\n",
       "   'OPT-LOPTICS,JVASP-16930.zip,https://ndownloader.figshare.com/files/24253304',\n",
       "   'OPT-Bandst,JVASP-16930.zip,https://ndownloader.figshare.com/files/23815640',\n",
       "   'TBMBJ,JVASP-16930.zip,https://ndownloader.figshare.com/files/23618825',\n",
       "   'DFT-SCF,JVASP-16930.zip,https://ndownloader.figshare.com/files/23245949'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 49.36,\n",
       "  'shear_modulus_gv': 29.91,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mvc-11241',\n",
       "  'search': '-S-V'},\n",
       " {'jid': 'JVASP-50690',\n",
       "  'spg_number': '136',\n",
       "  'spg_symbol': 'P4_2/mnm',\n",
       "  'formula': 'LiCu2F6',\n",
       "  'formation_energy_peratom': -1.9273,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.622420085445411,\n",
       "     -0.0029343064079479,\n",
       "     -1.46079384503e-05],\n",
       "    [0.0029635293532007, 4.622623340230378, -8.89765954517e-05],\n",
       "    [-3.09424636666e-05, -0.0001539303456045, 9.078611028685353]],\n",
       "   'coords': [[4.622406551410763,\n",
       "     -0.0029209281647765966,\n",
       "     1.4812860430286207e-05],\n",
       "    [2.3127210914898906, 2.3097322414575068, 4.539228113958189],\n",
       "    [-2.9789492778854694e-05, -0.00013613300349620884, 6.068869940392611],\n",
       "    [0.0030234657557917455, 4.622541995013184, 3.0096799031742436],\n",
       "    [2.31264624173404, 2.309722337448779, 7.549029860196633],\n",
       "    [2.3127359335821134, 2.3097793957400206, 1.5294759226961057],\n",
       "    [3.703677531617649, 0.9169409576749524, 1.5400997142612967],\n",
       "    [3.2327608935731744, 3.2285130477541384, 2.9990499267386053],\n",
       "    [3.2326538156111, 3.2284821299322544, 6.079412333699311],\n",
       "    [3.2050588510289346, 3.2009681054006345, -7.882907910821577e-05],\n",
       "    [1.4203393243658984, 1.4187012878660734, -5.047353802859568e-05],\n",
       "    [0.9218364061266411, 3.7026582759859656, 1.540041482094537],\n",
       "    [1.3926395750279463, 1.3909799238259655, 6.079439232454396],\n",
       "    [3.7035403523969346, 0.9168418669641638, 7.538467350613286],\n",
       "    [0.9217272081550427, 3.702579044300914, 7.53843645221983],\n",
       "    [0.8942160935691762, 3.730209620777094, 4.5392365921212],\n",
       "    [1.3927641735541667, 1.3909846917095574, 2.9990842052681495],\n",
       "    [3.7311984095035275, 0.889245842897034, 4.5392793884681275]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.622421, 4.622621, 9.07861],\n",
       "   'angles': [90.0021, 90.0003, 89.9996],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 5.969,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1500,\n",
       "  'optb88vdw_total_energy': -1.77337,\n",
       "  'epsx': 63.1215,\n",
       "  'epsy': 63.1285,\n",
       "  'epsz': 39.6131,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 5.854,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50690.xml target='_blank' >JVASP-50690</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '136',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.246,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-50690.zip,https://ndownloader.figshare.com/files/24825041',\n",
       "   'OPT-Bandst,JVASP-50690.zip,https://ndownloader.figshare.com/files/23946326',\n",
       "   'DFT-SCF,JVASP-50690.zip,https://ndownloader.figshare.com/files/23422031'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-758265',\n",
       "  'search': '-Cu-F-Li'},\n",
       " {'jid': 'JVASP-90040',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'HfSnRh',\n",
       "  'formation_energy_peratom': -0.68843,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -3.607646860397433],\n",
       "    [-3.690187357575601, -6.391593532109777, 0.0],\n",
       "    [-3.6901937907023634, 6.391597286117319, 0.0]],\n",
       "   'coords': [[-2.231515235887261, -3.8650937936873477, -1.803825],\n",
       "    [-2.9172106910820865, 1.016330579368161e-05, -1.803825],\n",
       "    [-2.231575585687603, 3.8652295743076555, -1.803825],\n",
       "    [-0.9960564590259432, -1.7252186209708855, 0.0],\n",
       "    [-5.388121700161297, 5.505864491070191e-05, 0.0],\n",
       "    [-0.996087790230818, 1.7253711035254657, 0.0],\n",
       "    [-3.6901460684041862, 2.130649797093128, 0.0],\n",
       "    [-3.690110301709168, -2.1304256640681105, 0.0],\n",
       "    [-3.690133458621657, -6.391492067560651, -1.803825]],\n",
       "   'elements': ['Hf', 'Hf', 'Hf', 'Sn', 'Sn', 'Sn', 'Rh', 'Rh', 'Rh'],\n",
       "   'abc': [3.60765, 7.380374, 7.380383],\n",
       "   'angles': [120.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.59056,\n",
       "  'epsx': 39.7468,\n",
       "  'epsy': 39.7478,\n",
       "  'epsz': 55.2312,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0139,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90040.xml target='_blank' >JVASP-90040</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 11.712,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1080518',\n",
       "  'search': '-Hf-Rh-Sn'},\n",
       " {'jid': 'JVASP-64241',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4HfCl',\n",
       "  'formation_energy_peratom': 0.52226,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.097758596064144, 5.097758596064144],\n",
       "    [5.097758596064144, -0.0, 5.097758596064144],\n",
       "    [5.097758596064144, 5.097758596064144, -0.0]],\n",
       "   'coords': [[6.379046781409433, 3.8164783163505542, 3.8164783163505542],\n",
       "    [6.379046781409433, 6.379046781409433, 6.379046781409433],\n",
       "    [3.8164783163505542, 6.379046781409433, 3.8164783163505542],\n",
       "    [3.8164783163505542, 3.8164783163505542, 6.379046781409433],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.54888, 2.54888, 2.54888]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Hf', 'Cl'],\n",
       "   'abc': [7.209321, 7.209321, 7.209321],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.856,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[7.9, 13.8, 13.8, 0.0, -0.0, 0.0],\n",
       "   [13.8, 7.9, 13.8, -0.0, -0.0, 0.0],\n",
       "   [13.8, 13.8, 7.9, -0.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 3.7, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 3.7, -0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -0.0, 3.7]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.49948,\n",
       "  'epsx': 157.5185,\n",
       "  'epsy': 157.5185,\n",
       "  'epsz': 157.5185,\n",
       "  'mepsx': 389.2036,\n",
       "  'mepsy': 375.2237,\n",
       "  'mepsz': 370.6974,\n",
       "  'modes': [-88.53,\n",
       "   -87.35,\n",
       "   -86.35,\n",
       "   -62.45,\n",
       "   -52.0,\n",
       "   -41.81,\n",
       "   -35.33,\n",
       "   0.06,\n",
       "   0.06,\n",
       "   4.32,\n",
       "   36.44,\n",
       "   37.06,\n",
       "   37.49,\n",
       "   43.08,\n",
       "   49.02,\n",
       "   50.79,\n",
       "   73.83,\n",
       "   88.29,\n",
       "   105.87,\n",
       "   109.64,\n",
       "   136.28],\n",
       "  'magmom_outcar': 1.741,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1963,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64241.xml target='_blank' >JVASP-64241</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.784,\n",
       "  'poisson': -0.03,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64241.zip,https://ndownloader.figshare.com/files/23078108',\n",
       "   'OPT-LOPTICS,JVASP-64241.zip,https://ndownloader.figshare.com/files/24861593',\n",
       "   'OPT-Bandst,JVASP-64241.zip,https://ndownloader.figshare.com/files/23978039',\n",
       "   'TBMBJ,JVASP-64241.zip,https://ndownloader.figshare.com/files/23686283',\n",
       "   'DFT-SCF,JVASP-64241.zip,https://ndownloader.figshare.com/files/23473076'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 11.83,\n",
       "  'shear_modulus_gv': 1.04,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-1fb4bc7c3dccc08a',\n",
       "  'search': '-Ba-Cl-Hf'},\n",
       " {'jid': 'JVASP-43523',\n",
       "  'spg_number': '10',\n",
       "  'spg_symbol': 'P2/m',\n",
       "  'formula': 'Li4VCr3O8',\n",
       "  'formation_energy_peratom': -2.28643,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.025800222182656,\n",
       "     0.0013260913028612,\n",
       "     0.0003760265229499],\n",
       "    [-1.6843244133145274, 4.817125660939309, 7.46236632222e-05],\n",
       "    [-0.0004698358220775, -0.0002944305832891, 5.806650632716422]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [-0.000235, -0.000145, 2.903325],\n",
       "    [2.5126982379046883, 0.0005129280543020695, 4.343112780396567],\n",
       "    [2.5126317620953116, 0.0005270719456988942, 1.4639172196034311],\n",
       "    [1.6707400000000001, 2.40923, 0.000225],\n",
       "    [-0.8425013212644996, 2.4083621586298207, 4.371880396358731],\n",
       "    [-0.8422886787355001, 2.4084778413701766, 1.4348396036412683],\n",
       "    [1.6705050000000001, 2.409085, 2.90355],\n",
       "    [-0.02856438931054975, 3.5400997976144835, 0.00015340343930400984],\n",
       "    [-0.0015896735113014038, 3.4851436424521345, 2.903451644058884],\n",
       "    [0.8322778290552855, 1.2920015234641644, 4.344784901476489],\n",
       "    [2.5084983548390754, 3.526040436622918, 4.344999769316182],\n",
       "    [0.8325116451609258, 1.29212956337708, 1.4621002306838176],\n",
       "    [3.3700443893105487, 1.2783602023855174, 0.0002965965606971515],\n",
       "    [2.508732170944713, 3.526168476535836, 1.4623150985235123],\n",
       "    [3.3425996735113013, 1.333026357547863, 2.903648355941116]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'V',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.0258, 5.103104, 5.80665],\n",
       "   'angles': [90.0004, 90.0003, 109.2571],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.964,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -5.67928,\n",
       "  'epsx': 134.7202,\n",
       "  'epsy': 8.1614,\n",
       "  'epsz': 156.3915,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 6.713,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0256,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43523.xml target='_blank' >JVASP-43523</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '10',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.284,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-43523.zip,https://ndownloader.figshare.com/files/24812429',\n",
       "   'OPT-Bandst,JVASP-43523.zip,https://ndownloader.figshare.com/files/23945573',\n",
       "   'TBMBJ,JVASP-43523.zip,https://ndownloader.figshare.com/files/23666792',\n",
       "   'DFT-SCF,JVASP-43523.zip,https://ndownloader.figshare.com/files/23371802'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-776615',\n",
       "  'search': '-Cr-Li-O-V'},\n",
       " {'jid': 'JVASP-92194',\n",
       "  'spg_number': '38',\n",
       "  'spg_symbol': 'Amm2',\n",
       "  'formula': 'Mg6ZnFe',\n",
       "  'formation_energy_peratom': 0.12011,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.082481136762242, -0.0396884856315887, 0.0],\n",
       "    [-3.075611843893986, 5.327116028331782, 0.0],\n",
       "    [0.0, 0.0, 4.77182565485122]],\n",
       "   'coords': [[3.0294159094609907, 1.7598756163596792, 1.1929575],\n",
       "    [1.5010026273702612, 4.4071686617362404, 1.1929575],\n",
       "    [1.4892827715478256, 0.804598488065204, 3.5788724999999997],\n",
       "    [-0.09636409652188203, 3.551023146533615, 3.5788724999999997],\n",
       "    [4.590490117409052, 0.8746187505610661, 3.5788724999999997],\n",
       "    [3.0864300355779393, 3.5576578416777673, 3.5788724999999997],\n",
       "    [-0.010582307155890779, 1.7695964784935905, 1.1929575],\n",
       "    [-1.5622011401683487, 4.425181056262875, 1.1929575]],\n",
       "   'elements': ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Fe'],\n",
       "   'abc': [6.082609, 6.151226, 4.77183],\n",
       "   'angles': [90.0, 90.0, 120.3738],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.345,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': 0.66112,\n",
       "  'epsx': 185.0668,\n",
       "  'epsy': 180.8585,\n",
       "  'epsz': 212.5318,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.442,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1478,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-92194.xml target='_blank' >JVASP-92194</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '38',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.879,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1099270',\n",
       "  'search': '-Fe-Mg-Zn'},\n",
       " {'jid': 'JVASP-64668',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ZrPb',\n",
       "  'formation_energy_peratom': 0.55506,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.0107419999750915, 5.0107419999750915],\n",
       "    [5.0107419999750915, -0.0, 5.0107419999750915],\n",
       "    [5.0107419999750915, 5.0107419999750915, 0.0]],\n",
       "   'coords': [[6.2591134384363345, 3.762371572303619, 3.762371572303619],\n",
       "    [6.2591134384363345, 6.2591134384363345, 6.2591134384363345],\n",
       "    [3.762371572303619, 6.2591134384363345, 3.7623715723036195],\n",
       "    [3.7623715723036195, 3.7623715723036195, 6.2591134384363345],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.50537, 2.50537, 2.50537]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Zr', 'Pb'],\n",
       "   'abc': [7.086256, 7.086256, 7.086256],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.798,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[26.4, 13.8, 13.8, 0.0, -0.0, -0.0],\n",
       "   [13.8, 26.4, 13.8, 0.0, 0.0, 0.0],\n",
       "   [13.8, 13.8, 26.4, -0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, 3.0, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 3.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, -0.0, 3.0]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.24031,\n",
       "  'epsx': 212.6893,\n",
       "  'epsy': 212.6893,\n",
       "  'epsz': 212.6893,\n",
       "  'mepsx': 196.6745,\n",
       "  'mepsy': 199.2777,\n",
       "  'mepsz': 198.2695,\n",
       "  'modes': [-56.67,\n",
       "   -43.05,\n",
       "   -17.16,\n",
       "   -11.62,\n",
       "   -0.26,\n",
       "   7.14,\n",
       "   19.75,\n",
       "   28.75,\n",
       "   30.83,\n",
       "   47.35,\n",
       "   53.33,\n",
       "   56.2,\n",
       "   56.89,\n",
       "   62.34,\n",
       "   62.94,\n",
       "   78.32,\n",
       "   94.7,\n",
       "   114.67,\n",
       "   115.49,\n",
       "   138.79],\n",
       "  'magmom_outcar': 1.799,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8598,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64668.xml target='_blank' >JVASP-64668</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.595,\n",
       "  'poisson': 0.4,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64668.zip,https://ndownloader.figshare.com/files/23078552',\n",
       "   'OPT-LOPTICS,JVASP-64668.zip,https://ndownloader.figshare.com/files/24862895',\n",
       "   'OPT-Bandst,JVASP-64668.zip,https://ndownloader.figshare.com/files/23974595',\n",
       "   'TBMBJ,JVASP-64668.zip,https://ndownloader.figshare.com/files/23686616',\n",
       "   'DFT-SCF,JVASP-64668.zip,https://ndownloader.figshare.com/files/23488406'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 18.0,\n",
       "  'shear_modulus_gv': 4.32,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-b9eec334da523c25',\n",
       "  'search': '-Ba-Pb-Zr'},\n",
       " {'jid': 'JVASP-50107',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'Tb2SeO2',\n",
       "  'formation_energy_peratom': -3.31305,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.347,\n",
       "  'atoms': {'lattice_mat': [[1.9288534959526822, -3.3408722132939728, -0.0],\n",
       "    [1.9288534959526822, 3.3408722132939728, 0.0],\n",
       "    [0.0, -0.0, 6.840615507320355]],\n",
       "   'coords': [[1.92885, -1.1136255605799785, 1.982995295291037],\n",
       "    [1.92885, 1.1136255605799783, 4.857624704708964],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.92885, -1.1136255605799785, 4.281236591391856],\n",
       "    [1.92885, 1.1136255605799783, 2.559383408608145]],\n",
       "   'elements': ['Tb', 'Tb', 'Se', 'O', 'O'],\n",
       "   'abc': [3.857703, 3.857703, 6.84062],\n",
       "   'angles': [90.0, 90.0, 120.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 0.7,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[195.9, 85.8, 74.3, -0.0, -0.7, -0.0],\n",
       "   [85.8, 195.9, 74.3, -0.0, 0.7, 0.0],\n",
       "   [74.3, 74.3, 201.2, -0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 55.1, -0.0, -0.7],\n",
       "   [-0.7, 0.7, 0.0, -0.0, 76.3, -0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.7, -0.0, 76.3]],\n",
       "  'effective_masses_300K': {'p': [0.66, 0.66, 4.04], 'n': [0.54, 0.54, 0.88]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -5.72773,\n",
       "  'epsx': 5.7744,\n",
       "  'epsy': 5.7744,\n",
       "  'epsz': 5.944,\n",
       "  'mepsx': 4.7244,\n",
       "  'mepsy': 4.7244,\n",
       "  'mepsz': 4.8706,\n",
       "  'modes': [-0.03,\n",
       "   0.01,\n",
       "   0.04,\n",
       "   104.31,\n",
       "   104.31,\n",
       "   135.17,\n",
       "   135.17,\n",
       "   175.07,\n",
       "   191.69,\n",
       "   352.5,\n",
       "   352.5,\n",
       "   412.06,\n",
       "   420.82,\n",
       "   420.82,\n",
       "   453.02],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 55.15,\n",
       "  'avg_elec_mass': 0.6533333333333333,\n",
       "  'avg_hole_mass': 1.7866666666666668,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 14.549395269999998,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 5.55657547,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 9.02860318,\n",
       "  'max_ir_mode': 1.06,\n",
       "  'min_ir_mode': 0.11,\n",
       "  'n-Seebeck': -198.58666666666667,\n",
       "  'p-Seebeck': 262.81333333333333,\n",
       "  'n-powerfact': 1650.1833333333334,\n",
       "  'p-powerfact': 2194.313333333333,\n",
       "  'ncond': 42175.09666666667,\n",
       "  'pcond': 29229.936666666665,\n",
       "  'nkappa': 147725240000000.0,\n",
       "  'pkappa': 161519820666666.72,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Tb',\n",
       "    'd',\n",
       "    '-2.387',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-2.394',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '4.782'],\n",
       "   ['Se',\n",
       "    'a',\n",
       "    '-27.575',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-27.575',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '55.15'],\n",
       "   ['O',\n",
       "    'd',\n",
       "    '8.652',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '8.649',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-17.302']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50107.xml target='_blank' >JVASP-50107</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 8.077,\n",
       "  'poisson': 0.27,\n",
       "  'raw_files': ['FD-ELAST,JVASP-50107.zip,https://ndownloader.figshare.com/files/23071808',\n",
       "   'DFPT,JVASP-50107.zip,https://ndownloader.figshare.com/files/22956092',\n",
       "   'OPT-LOPTICS,JVASP-50107.zip,https://ndownloader.figshare.com/files/24827855',\n",
       "   'OPT-Bandst,JVASP-50107.zip,https://ndownloader.figshare.com/files/23944388',\n",
       "   'TBMBJ,JVASP-50107.zip,https://ndownloader.figshare.com/files/23642750',\n",
       "   'DFT-SCF,JVASP-50107.zip,https://ndownloader.figshare.com/files/23420459'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 117.98,\n",
       "  'shear_modulus_gv': 65.45,\n",
       "  'mbj_bandgap': 3.655,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-755340',\n",
       "  'search': '-O-Se-Tb'},\n",
       " {'jid': 'JVASP-88701',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'RbAuN12',\n",
       "  'formation_energy_peratom': 0.46758,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.476,\n",
       "  'atoms': {'lattice_mat': [[7.457832538410396,\n",
       "     0.0071051955885365,\n",
       "     -0.0795387079669581],\n",
       "    [-0.2081606914940231, 7.454930014533592, -0.0795386731537],\n",
       "    [-0.0522938707911013, -0.0538261449761827, 7.884849845872764]],\n",
       "   'coords': [[6.848856771663529, 0.5725942104252125, 1.8916725000286114],\n",
       "    [0.3485232283364745, 6.835615789574788, 5.834097499971381],\n",
       "    [3.4939503778297345, 3.779705824587252, 5.834097499981306],\n",
       "    [3.7034296221702663, 3.6285041754127474, 1.891672500018694],\n",
       "    [1.7371863133976462, 3.5207355403749307, 2.45400347437014],\n",
       "    [1.5122859207012016, 3.942645172870787, 6.413620177359516],\n",
       "    [5.685094079298802, 3.465564827129215, 1.3121498226404857],\n",
       "    [6.771401622236976, 2.066366472615806, 4.511798873119572],\n",
       "    [3.273878498126209, 5.755842567466717, 5.254574822566028],\n",
       "    [5.30117890126134, 0.553072691893399, 7.156396126964077],\n",
       "    [6.1571171176332875, 4.418675018983929, 0.7253048299947699],\n",
       "    [5.075476286319173, 6.787902031175399, 4.110366357069905],\n",
       "    [2.1219037136808336, 0.6203079688246073, 3.6154036429301497],\n",
       "    [4.21296593903313, 6.255180761362961, 4.667729829963038],\n",
       "    [3.92350150187379, 1.6523674325332876, 2.471195177433975],\n",
       "    [0.5326602927410868, 2.1120064396685247, 7.55782864291827],\n",
       "    [1.1210930967080788, 4.493706932689966, 2.839029090196095],\n",
       "    [4.433331371437457, 1.2234172712188969, 6.781454090227084],\n",
       "    [6.664719707258927, 5.296203560331479, 0.16794135708167648],\n",
       "    [2.7640486285625387, 6.184792728781103, 0.9443159097729126],\n",
       "    [3.442982004448881, 1.8111699606351797, 6.396428474359785],\n",
       "    [3.7543979955511317, 5.5970400393648205, 1.3293415256402077],\n",
       "    [6.076286903291925, 2.9145030673100414, 4.886740909803903],\n",
       "    [2.9844140609668743, 1.153029238637039, 3.0580401700369655],\n",
       "    [1.0402628823667177, 2.9895349810160683, 7.000465170005225],\n",
       "    [1.8962010987386562, 6.855137308106593, 0.5693738730359166],\n",
       "    [5.460193686602367, 3.887474459625069, 5.271766525629865],\n",
       "    [0.42597837776301684, 5.341843527384193, 3.213971126880419]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Au',\n",
       "    'Au',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N'],\n",
       "   'abc': [7.458258, 7.45826, 7.885207],\n",
       "   'angles': [90.9914, 90.9914, 91.5381],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.36581,\n",
       "  'epsx': 6.1723,\n",
       "  'epsy': 6.1561,\n",
       "  'epsz': 3.7994,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '416488',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.5496,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88701.xml target='_blank' >JVASP-88701</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.413,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-571181',\n",
       "  'search': '-Au-N-Rb'},\n",
       " {'jid': 'JVASP-47760',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'Li3CrSiO5',\n",
       "  'formation_energy_peratom': -2.43891,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.788,\n",
       "  'atoms': {'lattice_mat': [[5.029104733038647,\n",
       "     0.0138629232411496,\n",
       "     0.0056602348468955],\n",
       "    [1.6206604774525453, 5.457081999390767, -0.0030103569647885],\n",
       "    [1.4975867387269033, 1.0830659721288696, 5.913097410546314]],\n",
       "   'coords': [[4.447688993208334, 2.4338746031374265, 5.892611421301794],\n",
       "    [2.8581713442846857, 2.8697143371148752, 2.3550290556316464],\n",
       "    [3.710757970404779, 5.604068574121723, 2.3332754954284134],\n",
       "    [4.436592029595221, 0.9499414258782782, 3.582474504571589],\n",
       "    [5.289178655715315, 3.6842956628851256, 3.5607209443683554],\n",
       "    [3.6996610067916675, 4.120135396862573, 0.02313857869820587],\n",
       "    [5.40644290698464, 2.130581579348438, 1.273758273992305],\n",
       "    [2.7409070930153603, 4.423428420651561, 4.641991726007697],\n",
       "    [1.9367188276178866, 1.6778353011925446, 4.639022718183681],\n",
       "    [6.2106311723821115, 4.876174698807455, 1.2767272818163182],\n",
       "    [3.4023707079065555, 2.6035191164268303, 4.244797777587541],\n",
       "    [3.8548419342229057, 0.9884203648875037, 1.6871242036786394],\n",
       "    [4.744979292093443, 3.9504908835731714, 1.6709522224124593],\n",
       "    [1.017768378794432, 0.3523909152800333, 0.5564388665060835],\n",
       "    [1.95077371316399, 4.643347050304304, 2.820014137749988],\n",
       "    [1.905586505989627, 3.261258059081682, 0.6240869339740119],\n",
       "    [6.241763494010373, 3.29275194091832, 5.291663066025987],\n",
       "    [6.196576286836008, 1.9106629496956957, 3.0957358622500126],\n",
       "    [7.129581621205567, 6.201619084719966, 5.359311133493917],\n",
       "    [4.292508065777092, 5.565589635112496, 4.22862579632136]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.029122, 5.692651, 6.195205],\n",
       "   'angles': [76.355, 75.9193, 73.3016],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [32.83, 12.47, 8.59],\n",
       "   'n': [9.32, 2.39, 16.34]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -5.3745,\n",
       "  'epsx': 18.4452,\n",
       "  'epsy': 63.9314,\n",
       "  'epsz': 64.867,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 5.674,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -344.35999999999996,\n",
       "  'p-Seebeck': 386.8233333333333,\n",
       "  'n-powerfact': 908.0500000000001,\n",
       "  'p-powerfact': 232.17999999999998,\n",
       "  'ncond': 6255.87,\n",
       "  'pcond': 1505.3799999999999,\n",
       "  'nkappa': 46936776666666.69,\n",
       "  'pkappa': 14565813000000.006,\n",
       "  'ehull': 0.0812,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-47760.xml target='_blank' >JVASP-47760</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 3.706,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-47760.zip,https://ndownloader.figshare.com/files/24825095',\n",
       "   'OPT-Bandst,JVASP-47760.zip,https://ndownloader.figshare.com/files/23941325',\n",
       "   'DFT-SCF,JVASP-47760.zip,https://ndownloader.figshare.com/files/23429762'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-762413',\n",
       "  'search': '-Cr-Li-O-Si'},\n",
       " {'jid': 'JVASP-65020',\n",
       "  'spg_number': '107',\n",
       "  'spg_symbol': 'I4mm',\n",
       "  'formula': 'BeCuPt',\n",
       "  'formation_energy_peratom': -0.38954,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.3980352047238305,\n",
       "     1.3980352047238305,\n",
       "     4.564365836515295],\n",
       "    [1.3980352047238305, -1.3980352047238305, 4.564365836515295],\n",
       "    [1.3980352047238305, 1.3980352047238305, -4.564365836515295]],\n",
       "   'coords': [[1.0813406818869117e-19,\n",
       "     -1.0813406818869117e-19,\n",
       "     0.032959336035584624],\n",
       "    [-1.3765161549191678e-17, 1.3765161549191678e-17, 3.2022219366638325],\n",
       "    [-2.8176262823046704e-17, 2.8176262823046704e-17, 5.893558727300582]],\n",
       "   'elements': ['Be', 'Cu', 'Pt'],\n",
       "   'abc': [4.974184, 4.974184, 4.974184],\n",
       "   'angles': [147.3531, 147.3531, 46.8412],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[297.6, 97.3, 119.9, 0.0, 0.0, -0.0],\n",
       "   [97.3, 297.6, 119.9, 0.0, 0.0, -0.0],\n",
       "   [119.9, 119.9, 232.3, 0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 69.5, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 80.4, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, -0.0, 80.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -2.18204,\n",
       "  'epsx': 37.5962,\n",
       "  'epsy': 37.5962,\n",
       "  'epsz': 35.9827,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.41,\n",
       "   -0.41,\n",
       "   -0.31,\n",
       "   63.59,\n",
       "   106.25,\n",
       "   108.21,\n",
       "   115.96,\n",
       "   195.48,\n",
       "   210.81,\n",
       "   402.66,\n",
       "   405.82,\n",
       "   413.78,\n",
       "   429.43],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 84.205,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Be',\n",
       "    'a',\n",
       "    '-0.579',\n",
       "    '-0.005',\n",
       "    '-0.004',\n",
       "    '-0.005',\n",
       "    '-0.579',\n",
       "    '-0.004',\n",
       "    '-0.004',\n",
       "    '-0.004',\n",
       "    '1.158'],\n",
       "   ['Cu',\n",
       "    'a',\n",
       "    '12.11',\n",
       "    '-0.008',\n",
       "    '-0.005',\n",
       "    '-0.008',\n",
       "    '12.11',\n",
       "    '-0.005',\n",
       "    '-0.005',\n",
       "    '-0.005',\n",
       "    '-24.22'],\n",
       "   ['Pt',\n",
       "    'a',\n",
       "    '-42.102',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-42.102',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '84.205']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65020.xml target='_blank' >JVASP-65020</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '107',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 12.455,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['FD-ELAST,JVASP-65020.zip,https://ndownloader.figshare.com/files/23079152',\n",
       "   'OPT-LOPTICS,JVASP-65020.zip,https://ndownloader.figshare.com/files/24890555',\n",
       "   'OPT-Bandst,JVASP-65020.zip,https://ndownloader.figshare.com/files/23976437',\n",
       "   'DFT-SCF,JVASP-65020.zip,https://ndownloader.figshare.com/files/23489705'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 166.86,\n",
       "  'shear_modulus_gv': 78.75,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-09261cbdfe28997d',\n",
       "  'search': '-Be-Cu-Pt'},\n",
       " {'jid': 'JVASP-91608',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'Mg3NiO4',\n",
       "  'formation_energy_peratom': -2.43793,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.204127725081763, 0.0, -0.0],\n",
       "    [0.0, 4.204127725081763, 0.0],\n",
       "    [0.0, 0.0, 4.204127725081763]],\n",
       "   'coords': [[0.0, 2.102065, 2.102065],\n",
       "    [2.102065, 0.0, 2.102065],\n",
       "    [2.102065, 2.102065, 0.0],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.102065, 0.0, 0.0],\n",
       "    [2.102065, 2.102065, 2.102065],\n",
       "    [0.0, 0.0, 2.102065],\n",
       "    [0.0, 2.102065, 0.0]],\n",
       "   'elements': ['Mg', 'Mg', 'Mg', 'Ni', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [4.20413, 4.20413, 4.20413],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.78947,\n",
       "  'epsx': 16.102,\n",
       "  'epsy': 16.102,\n",
       "  'epsz': 16.102,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0287,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91608.xml target='_blank' >JVASP-91608</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.371,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1099253',\n",
       "  'search': '-Mg-Ni-O'},\n",
       " {'jid': 'JVASP-48576',\n",
       "  'spg_number': '1',\n",
       "  'spg_symbol': 'P1',\n",
       "  'formula': 'Li5Ti2Co3O10',\n",
       "  'formation_energy_peratom': -2.16451,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.066612321380741,\n",
       "     -0.0414564762990212,\n",
       "     -0.0085737102551547],\n",
       "    [0.7915659212596846, 4.97129582103059, -0.0220598841865253],\n",
       "    [2.4412847073151624, 2.015105743414375, 6.8687738596454935]],\n",
       "   'coords': [[2.991324103313349, 3.6757927267202, 4.052504952385855],\n",
       "    [3.026942227151513, 2.817782073039522, 1.3698313050493698],\n",
       "    [3.7537952696784482, 1.0027457286318644, 3.399605845336228],\n",
       "    [5.354902251318342, 3.3207999421495633, 2.7533486990128715],\n",
       "    [5.292368267624488, 4.110632883140318, 5.451575127070178],\n",
       "    [2.082707704945167, 5.545487448658677, 2.010657612795232],\n",
       "    [6.18897104445627, 1.4414285565581935, 4.802150472599036],\n",
       "    [4.526671299066478, 6.741816200676543, 6.074650704981953],\n",
       "    [3.7746260856110063, 0.1877440336292783, 0.6863606943066427],\n",
       "    [2.838573092697345, 4.49955723734784, 6.853793672811274],\n",
       "    [6.304627809477593, 4.928948920600008, 3.7003054410808964],\n",
       "    [1.0798479041157367, 4.0735320096523315, 0.9849371771738055],\n",
       "    [2.0020655223205286, 2.0398601804058356, 3.1219733681843693],\n",
       "    [2.131934017969355, 1.2998535213456524, 0.38151466693160646],\n",
       "    [3.5752120561254106, 5.225618905866504, 5.2139362255194825],\n",
       "    [3.6579527800019545, 4.480227392147731, 2.27027048415249],\n",
       "    [4.6667065550809435, 2.512117750009727, 4.4395524365158625],\n",
       "    [4.67700607701521, 1.6476893569946993, 1.5803883573443018],\n",
       "    [6.26690379905871, 5.673117178925927, 6.513310497302877],\n",
       "    [7.0820394815321315, 2.901469932669568, 5.929891456055696]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Ti',\n",
       "    'Ti',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.066787, 5.033974, 7.563102],\n",
       "   'angles': [71.9468, 71.3939, 81.4214],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.956,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -5.16524,\n",
       "  'epsx': 58.9772,\n",
       "  'epsy': 35.7331,\n",
       "  'epsz': 13.5517,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.9030000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 49.973333333333336,\n",
       "  'p-Seebeck': 47.47,\n",
       "  'n-powerfact': 69.84333333333333,\n",
       "  'p-powerfact': 64.03666666666668,\n",
       "  'ncond': 19808.573333333334,\n",
       "  'pcond': 20075.273333333334,\n",
       "  'nkappa': 24847158266666.676,\n",
       "  'pkappa': 25428591266666.652,\n",
       "  'ehull': 0.1015,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48576.xml target='_blank' >JVASP-48576</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '1',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 4.47,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48576.zip,https://ndownloader.figshare.com/files/24828047',\n",
       "   'OPT-Bandst,JVASP-48576.zip,https://ndownloader.figshare.com/files/23944361',\n",
       "   'DFT-SCF,JVASP-48576.zip,https://ndownloader.figshare.com/files/23419769'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764281',\n",
       "  'search': '-Co-Li-O-Ti'},\n",
       " {'jid': 'JVASP-3096',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'Tl2SnF6',\n",
       "  'formation_energy_peratom': -2.35056,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.346,\n",
       "  'atoms': {'lattice_mat': [[3.0485469223300163, -5.280239065301523, 0.0],\n",
       "    [3.0485469223300163, 5.280239065301523, 0.0],\n",
       "    [0.0, 0.0, 4.796120218416213]],\n",
       "   'coords': [[3.04855, -1.7600835201599663, 3.341570215159961],\n",
       "    [3.04855, 1.760083520159966, 1.4545497848400382],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [3.0485500000000005, -3.603076347556918, 1.1050990253506485],\n",
       "    [1.4524672891512507, -0.8385818262215046, 1.1050990253506485],\n",
       "    [4.644632710848748, -0.8385818262215035, 1.1050990253506485],\n",
       "    [3.0485500000000005, 3.603076347556918, 3.691020974649351],\n",
       "    [4.644632710848748, 0.8385818262215037, 3.691020974649351],\n",
       "    [1.4524672891512505, 0.8385818262215048, 3.691020974649351]],\n",
       "   'elements': ['Tl', 'Tl', 'Sn', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [6.097097, 6.097097, 4.79612],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[51.4, 28.2, 23.2, 0.0, 2.7, 0.0],\n",
       "   [28.2, 51.4, 23.2, 0.0, -2.7, 0.0],\n",
       "   [23.2, 23.2, 43.3, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 11.6, 0.0, 2.7],\n",
       "   [2.7, -2.7, 0.0, 0.0, 13.3, 0.0],\n",
       "   [0.0, 0.0, 0.0, 2.7, 0.0, 13.3]],\n",
       "  'effective_masses_300K': {'p': [2.34, 2.34, 32.27], 'n': [0.82, 0.82, 0.67]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -2.09091,\n",
       "  'epsx': 3.2695,\n",
       "  'epsy': 3.2695,\n",
       "  'epsz': 3.1689,\n",
       "  'mepsx': 2.6579,\n",
       "  'mepsy': 2.6574,\n",
       "  'mepsz': 2.569,\n",
       "  'modes': [-0.08,\n",
       "   -0.05,\n",
       "   0.01,\n",
       "   39.63,\n",
       "   45.23,\n",
       "   49.3,\n",
       "   51.12,\n",
       "   51.12,\n",
       "   58.5,\n",
       "   58.5,\n",
       "   69.44,\n",
       "   69.44,\n",
       "   159.18,\n",
       "   159.18,\n",
       "   165.38,\n",
       "   189.49,\n",
       "   208.69,\n",
       "   208.69,\n",
       "   216.94,\n",
       "   216.94,\n",
       "   237.21,\n",
       "   426.19,\n",
       "   426.19,\n",
       "   502.26,\n",
       "   510.52,\n",
       "   510.52,\n",
       "   524.63],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 83.358,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '410801',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 17.61983574,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 2.99877744,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 14.74358447,\n",
       "  'max_ir_mode': 0.33,\n",
       "  'min_ir_mode': 0.01,\n",
       "  'n-Seebeck': -243.41,\n",
       "  'p-Seebeck': 465.35999999999996,\n",
       "  'n-powerfact': 1826.6066666666666,\n",
       "  'p-powerfact': 1713.1499999999999,\n",
       "  'ncond': 30790.10666666667,\n",
       "  'pcond': 7904.329999999999,\n",
       "  'nkappa': 146275060000000.0,\n",
       "  'pkappa': 108430923000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Tl',\n",
       "    'd',\n",
       "    '-1.813',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-1.816',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '3.629'],\n",
       "   ['Sn',\n",
       "    'a',\n",
       "    '-14.282',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-14.284',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '28.567'],\n",
       "   ['F',\n",
       "    'i',\n",
       "    '-51.558',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '64.705',\n",
       "    '83.358',\n",
       "    '0.0',\n",
       "    '83.358',\n",
       "    '-13.148']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-3096.xml target='_blank' >JVASP-3096</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 6.899,\n",
       "  'poisson': 0.33,\n",
       "  'raw_files': ['FD-ELAST,JVASP-3096.zip,https://ndownloader.figshare.com/files/22977242',\n",
       "   'DFPT,JVASP-3096.zip,https://ndownloader.figshare.com/files/22943432',\n",
       "   'OPT-LOPTICS,JVASP-3096.zip,https://ndownloader.figshare.com/files/24039935',\n",
       "   'OPT-Bandst,JVASP-3096.zip,https://ndownloader.figshare.com/files/23713925',\n",
       "   'TBMBJ,JVASP-3096.zip,https://ndownloader.figshare.com/files/23571152',\n",
       "   'DFT-SCF,JVASP-3096.zip,https://ndownloader.figshare.com/files/23153738'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 32.81,\n",
       "  'shear_modulus_gv': 12.41,\n",
       "  'mbj_bandgap': 5.062,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-10401',\n",
       "  'search': '-F-Sn-Tl'},\n",
       " {'jid': 'JVASP-22617',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'NiSnF6',\n",
       "  'formation_energy_peratom': -2.13396,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.5322583074203475,\n",
       "     0.0503052826060109,\n",
       "     3.120119457330948],\n",
       "    [1.6665759454463538, 4.215022707043934, 3.1201203744823105],\n",
       "    [0.0731084906035456, 0.0503043873207933, 5.501924257408055]],\n",
       "   'coords': [[3.1359749999999997, 2.157815, 5.87108],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.678300263912464, 3.7985155297305453, 6.90001066302533],\n",
       "    [5.064889316655097, 2.607929874161669, 6.0628241471927415],\n",
       "    [3.041916957297076, 3.1715737657032914, 4.161250718190125],\n",
       "    [1.2070606833449034, 1.7077001258383306, 5.679335852807257],\n",
       "    [3.5936497360875346, 0.5171144702694546, 4.8421493369746695],\n",
       "    [3.2300330427029227, 1.1440562342967073, 7.580909281809873]],\n",
       "   'elements': ['Ni', 'Sn', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [5.502641, 5.502639, 5.502636],\n",
       "   'angles': [54.6918, 54.6917, 54.6916],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[60.3, 2.6, 32.6, 0.0, 16.9, 2.5],\n",
       "   [2.6, 60.3, 32.6, 0.0, -16.9, -2.5],\n",
       "   [32.6, 32.6, 94.4, 0.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 28.9, -2.5, 16.9],\n",
       "   [16.9, -16.9, -0.0, -2.5, 39.0, 0.0],\n",
       "   [2.5, -2.5, 0.0, 16.9, 0.0, 39.0]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -2.2279,\n",
       "  'epsx': 16.4165,\n",
       "  'epsy': 15.2535,\n",
       "  'epsz': 21.9492,\n",
       "  'mepsx': 25.742,\n",
       "  'mepsy': 23.358,\n",
       "  'mepsz': 36.4967,\n",
       "  'modes': [-0.41,\n",
       "   -0.17,\n",
       "   -0.14,\n",
       "   65.26,\n",
       "   65.26,\n",
       "   99.11,\n",
       "   124.1,\n",
       "   124.1,\n",
       "   132.74,\n",
       "   132.74,\n",
       "   157.08,\n",
       "   157.08,\n",
       "   161.71,\n",
       "   161.71,\n",
       "   171.23,\n",
       "   192.0,\n",
       "   192.22,\n",
       "   192.22,\n",
       "   194.52,\n",
       "   199.61,\n",
       "   199.61,\n",
       "   203.9,\n",
       "   226.58,\n",
       "   233.17,\n",
       "   252.65,\n",
       "   252.65,\n",
       "   254.8,\n",
       "   264.79,\n",
       "   264.79,\n",
       "   279.22,\n",
       "   319.17,\n",
       "   319.17,\n",
       "   323.23,\n",
       "   323.23,\n",
       "   326.85,\n",
       "   330.62,\n",
       "   394.09,\n",
       "   394.09,\n",
       "   435.27,\n",
       "   435.27,\n",
       "   491.85,\n",
       "   491.85,\n",
       "   502.28,\n",
       "   505.26,\n",
       "   508.13,\n",
       "   512.13,\n",
       "   512.13,\n",
       "   512.7],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 85.77,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '25015',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 11.959999999999999,\n",
       "  'p-Seebeck': 11.133333333333333,\n",
       "  'n-powerfact': 46.64000000000001,\n",
       "  'p-powerfact': 42.43333333333334,\n",
       "  'ncond': 297608.87999999995,\n",
       "  'pcond': 297896.31,\n",
       "  'nkappa': 270978813333333.4,\n",
       "  'pkappa': 272011300000000.0,\n",
       "  'ehull': 0.1179,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['F',\n",
       "    'f',\n",
       "    '-51.551',\n",
       "    '-33.417',\n",
       "    '-85.77',\n",
       "    '-33.417',\n",
       "    '-13.358',\n",
       "    '72.541',\n",
       "    '-85.77',\n",
       "    '72.541',\n",
       "    '64.91'],\n",
       "   ['Ni',\n",
       "    'b',\n",
       "    '-0.382',\n",
       "    '0.398',\n",
       "    '1.093',\n",
       "    '0.398',\n",
       "    '-0.692',\n",
       "    '0.75',\n",
       "    '1.093',\n",
       "    '0.75',\n",
       "    '1.074'],\n",
       "   ['Sn',\n",
       "    'a',\n",
       "    '2.082',\n",
       "    '-2.172',\n",
       "    '-5.907',\n",
       "    '-2.172',\n",
       "    '3.742',\n",
       "    '-4.065',\n",
       "    '-5.907',\n",
       "    '-4.065',\n",
       "    '-5.824']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22617.xml target='_blank' >JVASP-22617</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.687,\n",
       "  'poisson': 0.2,\n",
       "  'raw_files': ['FD-ELAST,JVASP-22617.zip,https://ndownloader.figshare.com/files/23038484',\n",
       "   'OPT-LOPTICS,JVASP-22617.zip,https://ndownloader.figshare.com/files/24279620',\n",
       "   'OPT-Bandst,JVASP-22617.zip,https://ndownloader.figshare.com/files/23837645',\n",
       "   'TBMBJ,JVASP-22617.zip,https://ndownloader.figshare.com/files/23620784',\n",
       "   'DFT-SCF,JVASP-22617.zip,https://ndownloader.figshare.com/files/23286437'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 38.96,\n",
       "  'shear_modulus_gv': 31.19,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-560023',\n",
       "  'search': '-F-Ni-Sn'},\n",
       " {'jid': 'JVASP-64378',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4BeCr',\n",
       "  'formation_energy_peratom': 1.11213,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.009648635443636, 5.009648635443636],\n",
       "    [5.009648635443636, -0.0, 5.009648635443636],\n",
       "    [5.009648635443636, 5.009648635443636, 0.0]],\n",
       "   'coords': [[6.257825503908681, 3.761479505741341, 3.761479505741341],\n",
       "    [6.257825503908681, 6.257825503908681, 6.257825503908681],\n",
       "    [3.761479505741341, 6.257825503908681, 3.7614795057413404],\n",
       "    [3.7614795057413404, 3.7614795057413404, 6.257825503908681],\n",
       "    [2.504825, 2.504825, 2.504825],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Be', 'Cr'],\n",
       "   'abc': [7.084715, 7.084715, 7.084715],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.722,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.14149,\n",
       "  'epsx': 207.8342,\n",
       "  'epsy': 207.8342,\n",
       "  'epsz': 207.8342,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.6270000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1645,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64378.xml target='_blank' >JVASP-64378</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.03,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64378.zip,https://ndownloader.figshare.com/files/24862019',\n",
       "   'DFT-SCF,JVASP-64378.zip,https://ndownloader.figshare.com/files/23473535'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-4935d13c102a9400',\n",
       "  'search': '-Ba-Be-Cr'},\n",
       " {'jid': 'JVASP-85271',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'La2PI2',\n",
       "  'formation_energy_peratom': -1.67055,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.328319117003372, 1.032103e-09, 0.0],\n",
       "    [-2.16416005671904, 3.7484347745022957, -0.0],\n",
       "    [2e-16, 1e-16, 10.970476359779385]],\n",
       "   'coords': [[-2.164159979201751e-06, 2.4989545828099877, 9.36011360703579],\n",
       "    [2.164162164159979, 1.249475417190012, 1.6103663929642076],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.164162164159979, 1.249475417190012, 7.22370348665106],\n",
       "    [-2.164159979201751e-06, 2.4989545828099877, 3.746776513348941]],\n",
       "   'elements': ['La', 'La', 'P', 'I', 'I'],\n",
       "   'abc': [4.32832, 4.328316, 10.97048],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.29667,\n",
       "  'epsx': 9.8422,\n",
       "  'epsy': 9.8422,\n",
       "  'epsz': 8.604,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 31.678,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '418010',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['La',\n",
       "    'd',\n",
       "    '3.973',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '3.979',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-7.952'],\n",
       "   ['P',\n",
       "    'a',\n",
       "    '-2.285',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-2.285',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '4.57'],\n",
       "   ['I',\n",
       "    'd',\n",
       "    '-15.84',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-15.838',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '31.678']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85271.xml target='_blank' >JVASP-85271</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.249,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85271.zip,https://ndownloader.figshare.com/files/25253972',\n",
       "   'OPT-Bandst,JVASP-85271.zip,https://ndownloader.figshare.com/files/24007037',\n",
       "   'DFT-SCF,JVASP-85271.zip,https://ndownloader.figshare.com/files/23543945'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-571647',\n",
       "  'search': '-I-La-P'},\n",
       " {'jid': 'JVASP-48745',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'LiVCuO4',\n",
       "  'formation_energy_peratom': -1.94734,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.067757028750012, -0.093366275674035, 0.0],\n",
       "    [1.9107240193293236, 4.6946787600555275, 0.0],\n",
       "    [0.0, -0.0, 6.31057528493252]],\n",
       "   'coords': [[2.317852134784117, 1.5282921504826412, 4.7329349999999994],\n",
       "    [4.660627865215884, 3.0730178495173583, 1.577645],\n",
       "    [2.446817186993437, 1.6133261671115484, 1.577645],\n",
       "    [4.531662813006562, 2.98798383288845, 4.7329349999999994],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 3.15529],\n",
       "    [1.63284374384054, 1.0766270372607645, 0.15841143783648204],\n",
       "    [1.63284374384054, 1.0766270372607645, 2.9968785621635172],\n",
       "    [2.602882797125916, 3.3681753971670774, 1.577645],\n",
       "    [2.8572526415450095, 3.5358959479035943, 4.7329349999999994],\n",
       "    [4.12122735845499, 1.0654140520964046, 1.577645],\n",
       "    [4.375597202874084, 1.233134602832921, 4.7329349999999994],\n",
       "    [5.34563625615946, 3.5246829627392353, 6.152168562163518],\n",
       "    [5.34563625615946, 3.5246829627392353, 3.3137014378364813]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'V',\n",
       "    'V',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.06862, 5.068616, 6.31058],\n",
       "   'angles': [90.0, 90.0, 68.9093],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.959,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -4.6607,\n",
       "  'epsx': 12.6325,\n",
       "  'epsy': 12.2285,\n",
       "  'epsz': 15.2778,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.8639999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 26.013333333333335,\n",
       "  'p-Seebeck': 24.926666666666666,\n",
       "  'n-powerfact': 166.5066666666667,\n",
       "  'p-powerfact': 164.42666666666668,\n",
       "  'ncond': 179190.18000000002,\n",
       "  'pcond': 180076.9,\n",
       "  'nkappa': 232171273333333.34,\n",
       "  'pkappa': 234007183333333.34,\n",
       "  'ehull': 0.0482,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48745.xml target='_blank' >JVASP-48745</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.071,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48745.zip,https://ndownloader.figshare.com/files/24828809',\n",
       "   'OPT-Bandst,JVASP-48745.zip,https://ndownloader.figshare.com/files/23945087',\n",
       "   'DFT-SCF,JVASP-48745.zip,https://ndownloader.figshare.com/files/23420285'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764692',\n",
       "  'search': '-Cu-Li-O-V'},\n",
       " {'jid': 'JVASP-14614',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'Sb',\n",
       "  'formation_energy_peratom': 0.04824,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.118795272429664, -0.0, -0.0],\n",
       "    [0.0, 3.118795272429664, 0.0],\n",
       "    [-0.0, 0.0, 3.118795272429664]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['Sb'],\n",
       "   'abc': [3.1188, 3.1188, 3.1188],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[138.6, 13.5, 13.5, -0.0, -0.0, 0.0],\n",
       "   [13.5, 138.6, 13.5, -0.0, 0.0, 0.0],\n",
       "   [13.5, 13.5, 138.6, -0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 12.9, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 12.9, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 0.0, 12.9]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 95,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.09567,\n",
       "  'epsx': 91.38,\n",
       "  'epsy': 91.38,\n",
       "  'epsz': 91.38,\n",
       "  'mepsx': 64.5659,\n",
       "  'mepsy': 64.5659,\n",
       "  'mepsz': 64.5659,\n",
       "  'modes': [0.0],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.0,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '651504,52227,651499',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -1.26,\n",
       "  'p-Seebeck': -1.36,\n",
       "  'n-powerfact': 36.28,\n",
       "  'p-powerfact': 42.09,\n",
       "  'ncond': 22889356.0,\n",
       "  'pcond': 22864343.0,\n",
       "  'nkappa': 3.3448414e+16,\n",
       "  'pkappa': 3.3424505e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'na',\n",
       "  'efg': [['Sb',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14614.xml target='_blank' >JVASP-14614</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.665,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14614.zip,https://ndownloader.figshare.com/files/22987931',\n",
       "   'OPT-LOPTICS,JVASP-14614.zip,https://ndownloader.figshare.com/files/24247433',\n",
       "   'OPT-Bandst,JVASP-14614.zip,https://ndownloader.figshare.com/files/23790425',\n",
       "   'TBMBJ,JVASP-14614.zip,https://ndownloader.figshare.com/files/23605796',\n",
       "   'DFT-SCF,JVASP-14614.zip,https://ndownloader.figshare.com/files/23217398'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 55.2,\n",
       "  'shear_modulus_gv': 32.76,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-133',\n",
       "  'search': '-Sb'},\n",
       " {'jid': 'JVASP-5059',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'Dy3Mn3Ga2Si',\n",
       "  'formation_energy_peratom': -0.31186,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.5168185256006996, -6.091308975934119, 0.0],\n",
       "    [3.5168185256006996, 6.091308975934119, 0.0],\n",
       "    [0.0, 0.0, 3.9417653675937196]],\n",
       "   'coords': [[1.4344628810563023, -2.4845622158606693, 0.0],\n",
       "    [4.164714237887396, -4.500550071423973e-17, 0.0],\n",
       "    [1.4344628810563023, 2.4845622158606693, 0.0],\n",
       "    [1.5356225708078564, -7.397845613008738e-17, 1.970885],\n",
       "    [2.749008714596072, 4.76142204414064, 1.970885],\n",
       "    [2.749008714596072, -4.76142204414064, 1.970885],\n",
       "    [3.51682, -2.030440727539961, 1.970885],\n",
       "    [3.51682, 2.030440727539961, 1.970885],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Dy', 'Dy', 'Dy', 'Mn', 'Mn', 'Mn', 'Ga', 'Ga', 'Si'],\n",
       "   'abc': [7.033639, 7.033639, 3.94177],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.015,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[98.8, 82.4, 80.3, 0.0, 0.0, 0.0],\n",
       "   [82.4, 98.8, 80.3, 0.0, 0.0, 0.0],\n",
       "   [80.3, 80.3, -84.7, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 8.2, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 59.1, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 59.1]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -3.15029,\n",
       "  'epsx': 255.764,\n",
       "  'epsy': 255.7639,\n",
       "  'epsz': 184.1672,\n",
       "  'mepsx': 324.9388,\n",
       "  'mepsy': 324.6167,\n",
       "  'mepsz': 279.2192,\n",
       "  'modes': [-151.19,\n",
       "   -151.19,\n",
       "   -0.1,\n",
       "   -0.07,\n",
       "   -0.07,\n",
       "   44.4,\n",
       "   44.4,\n",
       "   78.07,\n",
       "   95.18,\n",
       "   97.91,\n",
       "   97.96,\n",
       "   101.79,\n",
       "   106.52,\n",
       "   106.52,\n",
       "   125.58,\n",
       "   145.12,\n",
       "   145.12,\n",
       "   146.28,\n",
       "   172.85,\n",
       "   172.85,\n",
       "   179.07,\n",
       "   197.77,\n",
       "   286.39,\n",
       "   289.58,\n",
       "   289.58],\n",
       "  'magmom_outcar': 6.936999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '154648,99076,154646,154647',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -0.3133333333333332,\n",
       "  'p-Seebeck': -0.86,\n",
       "  'n-powerfact': 17.01,\n",
       "  'p-powerfact': 14.410000000000002,\n",
       "  'ncond': 1550252.1199999999,\n",
       "  'pcond': 1548186.46,\n",
       "  'nkappa': 2055565133333333.2,\n",
       "  'pkappa': 2054013003333333.2,\n",
       "  'ehull': 0.1507,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-5059.xml target='_blank' >JVASP-5059</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 8.061,\n",
       "  'poisson': 0.4,\n",
       "  'raw_files': ['FD-ELAST,JVASP-5059.zip,https://ndownloader.figshare.com/files/23069402',\n",
       "   'FD-ELAST,JVASP-5059.zip,https://ndownloader.figshare.com/files/22977386',\n",
       "   'OPT-LOPTICS,JVASP-5059.zip,https://ndownloader.figshare.com/files/24040292',\n",
       "   'OPT-Bandst,JVASP-5059.zip,https://ndownloader.figshare.com/files/23722754',\n",
       "   'TBMBJ,JVASP-5059.zip,https://ndownloader.figshare.com/files/23571317',\n",
       "   'DFT-SCF,JVASP-5059.zip,https://ndownloader.figshare.com/files/23132228'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 66.54,\n",
       "  'shear_modulus_gv': 16.61,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-21038',\n",
       "  'search': '-Dy-Ga-Mn-Si'},\n",
       " {'jid': 'JVASP-52544',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'Ba2YBr7',\n",
       "  'formation_energy_peratom': -2.12953,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.156,\n",
       "  'atoms': {'lattice_mat': [[8.706620520118673,\n",
       "     4.279726358578252,\n",
       "     -0.4779340035407758],\n",
       "    [-8.706620520118673, 4.279726358578252, 0.4779340035407758],\n",
       "    [-6.4150613969144334, 0.0, 8.799742502807744]],\n",
       "   'coords': [[-7.914125257795794, 4.2374418269117795, 6.531663946852402],\n",
       "    [-4.706595257795798, 4.322018173088219, 2.1317939468524045],\n",
       "    [-1.7084647422042065, 4.2374418269117795, 6.667946053147598],\n",
       "    [1.499065257795797, 4.322018173088219, 2.2680760531475967],\n",
       "    [-4.811295, 8.243214933853862, 6.599805],\n",
       "    [-1.603765, 0.3162450661461381, 2.199935],\n",
       "    [1.1171347811816463, 7.190967563339577, 0.47230474035546494],\n",
       "    [-0.7036255660433471, 6.565930229140548, 3.8465535053415687],\n",
       "    [-1.603765, 3.419355176643828, 2.199935],\n",
       "    [-2.0903952188183577, 1.3684924366604196, 4.872174740355468],\n",
       "    [-2.503904433956655, 6.565930229140548, 0.5533164946584325],\n",
       "    [-3.9111555660433495, 1.9935297708594513, 8.246423505341568],\n",
       "    [-5.711434433956652, 1.9935297708594513, 4.953186494658433],\n",
       "    [-4.811295, 5.140104823356172, 6.599805],\n",
       "    [1.202311293477773, 3.2419250145329745, 5.44417974514934],\n",
       "    [-7.5321947811816425, 1.3684924366604199, 8.327435259644533],\n",
       "    [-7.617371293477775, 5.3175349854670255, 3.355560254850659],\n",
       "    [-10.824901293477774, 3.2419250145329745, 7.75543025485066],\n",
       "    [-4.324664781181648, 7.190967563339578, 3.927565259644536],\n",
       "    [4.4098412934777755, 5.3175349854670255, 1.0443097451493402]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Y',\n",
       "    'Y',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br'],\n",
       "   'abc': [9.713379, 9.713379, 10.889831],\n",
       "   'angles': [55.4037, 124.5963, 127.7155],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 0.36,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [21.22, 6.64, 7.14], 'n': [4.11, 7.4, 1.73]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -2.37296,\n",
       "  'epsx': 4.4068,\n",
       "  'epsy': 4.4185,\n",
       "  'epsz': 4.3703,\n",
       "  'mepsx': 4.1074,\n",
       "  'mepsy': 4.0774,\n",
       "  'mepsz': 4.0151,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -272.10999999999996,\n",
       "  'p-Seebeck': 360.71999999999997,\n",
       "  'n-powerfact': 386.0833333333333,\n",
       "  'p-powerfact': 290.77000000000004,\n",
       "  'ncond': 5090.01,\n",
       "  'pcond': 2324.6866666666665,\n",
       "  'nkappa': 25139202133333.332,\n",
       "  'pkappa': 18761038666666.668,\n",
       "  'ehull': 0.0691,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-52544.xml target='_blank' >JVASP-52544</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.869,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-52544.zip,https://ndownloader.figshare.com/files/25211609',\n",
       "   'OPT-Bandst,JVASP-52544.zip,https://ndownloader.figshare.com/files/23967266',\n",
       "   'TBMBJ,JVASP-52544.zip,https://ndownloader.figshare.com/files/23665982',\n",
       "   'DFT-SCF,JVASP-52544.zip,https://ndownloader.figshare.com/files/23416241'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 3.768,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-752677',\n",
       "  'search': '-Ba-Br-Y'},\n",
       " {'jid': 'JVASP-64862',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TlZn',\n",
       "  'formation_energy_peratom': 0.34567,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.073173447558598, 5.073173447558598],\n",
       "    [5.073173447558598, -0.0, 5.073173447558598],\n",
       "    [5.073173447558598, 5.073173447558598, 0.0]],\n",
       "   'coords': [[6.337992273211528, 3.808347726788509, 3.808347726788509],\n",
       "    [6.337992273211528, 6.337992273211528, 6.337992273211528],\n",
       "    [3.808347726788509, 6.337992273211528, 3.8083477267885084],\n",
       "    [3.8083477267885084, 3.8083477267885084, 6.337992273211528],\n",
       "    [2.536585, 2.536585, 2.536585],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Tl', 'Zn'],\n",
       "   'abc': [7.174546, 7.174546, 7.174546],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 1.0548,\n",
       "  'epsx': 179.7393,\n",
       "  'epsy': 179.7393,\n",
       "  'epsz': 179.7393,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6127,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64862.xml target='_blank' >JVASP-64862</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.209,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64862.zip,https://ndownloader.figshare.com/files/24863564',\n",
       "   'OPT-Bandst,JVASP-64862.zip,https://ndownloader.figshare.com/files/23975354',\n",
       "   'DFT-SCF,JVASP-64862.zip,https://ndownloader.figshare.com/files/23489033'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-f94cbd188cf3997a',\n",
       "  'search': '-Ba-Tl-Zn'},\n",
       " {'jid': 'JVASP-90713',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'ScNiC2',\n",
       "  'formation_energy_peratom': -0.37021,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.373591471060895, -0.0, -0.0],\n",
       "    [0.0, 3.373591471060895, 0.0],\n",
       "    [-0.0, 0.0, 7.263018441982211]],\n",
       "   'coords': [[2.5301925, 2.5301925, 4.770292711566204],\n",
       "    [0.8433975, 0.8433975, 2.492727288433796],\n",
       "    [2.5301925, 0.8433975, 0.0],\n",
       "    [0.8433975, 2.5301925, 0.0],\n",
       "    [2.5301925, 2.5301925, 1.2006123077461228],\n",
       "    [0.8433975, 0.8433975, 6.062407692253876],\n",
       "    [2.5301925, 2.5301925, 2.5674978569322358],\n",
       "    [0.8433975, 0.8433975, 4.6955221430677625]],\n",
       "   'elements': ['Sc', 'Sc', 'Ni', 'Ni', 'C', 'C', 'C', 'C'],\n",
       "   'abc': [3.37359, 3.37359, 7.26302],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 950,\n",
       "  'optb88vdw_total_energy': -5.59611,\n",
       "  'epsx': 55.8333,\n",
       "  'epsy': 55.8333,\n",
       "  'epsz': 55.0785,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0181,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90713.xml target='_blank' >JVASP-90713</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.129,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1086667',\n",
       "  'search': '-C-Ni-Sc'},\n",
       " {'jid': 'JVASP-50463',\n",
       "  'spg_number': '5',\n",
       "  'spg_symbol': 'C2',\n",
       "  'formula': 'Li4CuSi2O7',\n",
       "  'formation_energy_peratom': -2.38655,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.692,\n",
       "  'atoms': {'lattice_mat': [[-6.8719403e-09,\n",
       "     4.480706497019164,\n",
       "     -2.3631786e-09],\n",
       "    [-4.736326005099909, 2.2403527589591605, 0.0789832094078974],\n",
       "    [-1.1257234696495988, -1.8415314e-09, 6.67762587724325]],\n",
       "   'coords': [[-3.8362257163035705, 2.3008488510525344, 2.9621472057346985],\n",
       "    [-2.9037340344040503, 4.520919249406258, 1.0151330542634383],\n",
       "    [-2.958315965594177, 2.2805695158310346, 5.741476945736999],\n",
       "    [-2.0258242836967746, 4.541205916165681, 3.7944627942649096],\n",
       "    [-6.9110019999999985e-15, 0.00779969633957333, -3.1847275999999996e-14],\n",
       "    [-4.807049335834664, 4.438998363910881, 4.811619115402945],\n",
       "    [-1.0550006641661203, 2.198646824399992, 1.9449908845977508],\n",
       "    [-4.511089902389333, 3.5025725091888953, 1.579868531387222],\n",
       "    [-4.4826718518439685, 5.526056908366455, 5.996660808466281],\n",
       "    [-3.512875118820134, 3.5471839392344977, 4.418186038863276],\n",
       "    [-2.3491748811846884, 1.3068298000075358, 2.338423961135631],\n",
       "    [-1.3793781481536054, 3.2857042590711707, 0.7599491915337484],\n",
       "    [-1.3509600976113827, 1.2622214965674612, 5.1767414686128905],\n",
       "    [-0.5628599999975257, 3.072003801878101, 3.338815000000238]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Cu',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.48071, 5.24006, 6.771853],\n",
       "   'angles': [80.4959, 90.0, 64.6883],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 5.84,\n",
       "  'magmom_oszicar': 0.999,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [111.12, 9.93, 22.33],\n",
       "   'n': [44.19, 16.58, 12.54]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.8099,\n",
       "  'epsx': 4.1436,\n",
       "  'epsy': 4.7866,\n",
       "  'epsz': 4.656,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.9249999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.46968,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 7.87016,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.77475784,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 4.15027317,\n",
       "  'max_ir_mode': 2.79,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -352.55999999999995,\n",
       "  'p-Seebeck': 448.22333333333336,\n",
       "  'n-powerfact': 86.04,\n",
       "  'p-powerfact': 175.40666666666667,\n",
       "  'ncond': 698.5633333333334,\n",
       "  'pcond': 857.1466666666666,\n",
       "  'nkappa': 5451238466666.663,\n",
       "  'pkappa': 10891010833333.33,\n",
       "  'ehull': 0.0431,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50463.xml target='_blank' >JVASP-50463</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '5',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.049,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-50463.zip,https://ndownloader.figshare.com/files/22956188',\n",
       "   'OPT-LOPTICS,JVASP-50463.zip,https://ndownloader.figshare.com/files/24829004',\n",
       "   'OPT-Bandst,JVASP-50463.zip,https://ndownloader.figshare.com/files/23945639',\n",
       "   'TBMBJ,JVASP-50463.zip,https://ndownloader.figshare.com/files/23644325',\n",
       "   'DFT-SCF,JVASP-50463.zip,https://ndownloader.figshare.com/files/23421419'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-756422',\n",
       "  'search': '-Cu-Li-O-Si'},\n",
       " {'jid': 'JVASP-97853',\n",
       "  'spg_number': '1',\n",
       "  'spg_symbol': 'P1',\n",
       "  'formula': 'Sn3PO4F3',\n",
       "  'formation_energy_peratom': -1.94364,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.376,\n",
       "  'atoms': {'lattice_mat': [[5.988612030541013,\n",
       "     -0.2575435946723049,\n",
       "     -4.009948985380895],\n",
       "    [-4.409691717791377, 5.357722597318751, -2.853122701143837],\n",
       "    [-0.728105510887638, -0.9273683160461681, 7.033941820718482]],\n",
       "   'coords': [[-0.35194738594658614, 3.0981204138232243, 0.37408871452162534],\n",
       "    [1.504128586567689, 2.671133006310837, -3.7115840936175064],\n",
       "    [2.448745419901047, 0.4357427115300997, -1.1963004096522574],\n",
       "    [-1.57057948381909, 3.967329967025697, -2.3286681087241092],\n",
       "    [-2.8330170022414802, 3.112555093892292, -2.6894870529952195],\n",
       "    [-0.3004497648964623, 3.0994934989033616, -2.4842886772955857],\n",
       "    [2.7458479886529092, -0.875969874005982, 1.9738724422771963],\n",
       "    [0.625063064076408, -0.19950631965649127, 4.220835265586833],\n",
       "    [-2.772535626665848, 2.712523014395874, 1.8219030339766982],\n",
       "    [4.42349749844715, 0.12292297328809981, -2.090529208222805],\n",
       "    [0.38360961262619425, 0.31300025906668466, -0.20595697708377766]],\n",
       "   'elements': ['Sn', 'Sn', 'Sn', 'P', 'O', 'O', 'O', 'O', 'F', 'F', 'F'],\n",
       "   'abc': [7.21176, 7.502721, 7.132073],\n",
       "   'angles': [114.0728, 128.9403, 107.5848],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 4.22,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[37.1, 25.3, 24.3, 2.4, -1.9, 8.0],\n",
       "   [25.3, 58.1, 30.6, 5.5, -15.0, -7.2],\n",
       "   [24.3, 30.6, 66.6, 8.2, 5.9, -5.5],\n",
       "   [2.4, 5.5, 8.2, 28.3, -6.2, 6.8],\n",
       "   [-1.9, -15.0, 5.9, -6.2, 29.1, 0.6],\n",
       "   [8.0, -7.2, -5.5, 6.8, 0.6, 8.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.5678,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 3.468,\n",
       "  'mepsy': 3.7192,\n",
       "  'mepsz': 4.2351,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '37133',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2123,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97853.xml target='_blank' >JVASP-97853</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '1',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 4.984,\n",
       "  'poisson': 0.42,\n",
       "  'raw_files': [],\n",
       "  'nat': 11,\n",
       "  'bulk_modulus_kv': 35.8,\n",
       "  'shear_modulus_gv': 18.7,\n",
       "  'mbj_bandgap': 3.034,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-546757',\n",
       "  'search': '-F-O-P-Sn'},\n",
       " {'jid': 'JVASP-48232',\n",
       "  'spg_number': '5',\n",
       "  'spg_symbol': 'C2',\n",
       "  'formula': 'LiMn7O12',\n",
       "  'formation_energy_peratom': -1.77785,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.969881155398143,\n",
       "     0.0194294298940364,\n",
       "     -0.0693428816214684],\n",
       "    [2.48697574043152, 4.302911424212856, 0.0693428810305733],\n",
       "    [-0.9163162106003744, 1.5808189136679651, 9.664281004123563]],\n",
       "   'coords': [[6.237891695155907, 5.199740748792355, 7.248209999999038],\n",
       "    [0.31482193741870984, 0.7104756501498433, 2.416070000000711],\n",
       "    [1.2132231025728186, 2.287211072175795, 7.248210000000874],\n",
       "    [2.8897577496973605, 2.203027214576552, 2.416069999999735],\n",
       "    [3.6337043823222097, 3.6902336654247865, 7.248210000001036],\n",
       "    [2.115090279092951, 0.8113546565989567, 4.889551031282848],\n",
       "    [5.322438287527476, 3.613121060501205, 2.4160700000009165],\n",
       "    [0.3808062870571559, 3.8033241203507733, 9.60686896871605],\n",
       "    [4.531501162716473, 2.202060517289958, 1.3703328597385551],\n",
       "    [4.444193170621057, 5.050977632377006, 8.35232838184297],\n",
       "    [3.704894176038476, 3.6281147891532557, 3.461807140262614],\n",
       "    [3.6107616231759816, 0.7244908268311545, 3.431447146974629],\n",
       "    [3.0351069442993555, 5.168867911366571, 6.203326471651705],\n",
       "    [1.96512560106052, 3.563531261761398, 1.4006928530214326],\n",
       "    [1.9502241241217784, 0.8479678218791813, 1.336083498284426],\n",
       "    [2.0138710087298755, 3.627555522305735, 8.290547046881258],\n",
       "    [4.61925962747324, 2.435898012766968, 8.293093528350308],\n",
       "    [1.246952900627865, 2.061244118358725, 3.496056501719304],\n",
       "    [2.774230479010439, 2.315790954008813, 6.205872953116452],\n",
       "    [5.217304372180358, 3.7172139804309694, 6.144091618155136]],\n",
       "   'elements': ['Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.970402, 4.970404, 9.835494],\n",
       "   'angles': [83.9018, 96.0983, 59.7685],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -5.72287,\n",
       "  'epsx': 164.3922,\n",
       "  'epsy': 166.8662,\n",
       "  'epsz': 139.9517,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 21.944000000000003,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -14.973333333333334,\n",
       "  'p-Seebeck': -17.076666666666668,\n",
       "  'n-powerfact': 124.74000000000001,\n",
       "  'p-powerfact': 139.67666666666668,\n",
       "  'ncond': 324227.12,\n",
       "  'pcond': 321452.0733333333,\n",
       "  'nkappa': 332352513333333.44,\n",
       "  'pkappa': 335384406666666.7,\n",
       "  'ehull': 0.0917,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48232.xml target='_blank' >JVASP-48232</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '5',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.724,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48232.zip,https://ndownloader.figshare.com/files/24826556',\n",
       "   'OPT-Bandst,JVASP-48232.zip,https://ndownloader.figshare.com/files/23942000',\n",
       "   'DFT-SCF,JVASP-48232.zip,https://ndownloader.figshare.com/files/23430923'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763608',\n",
       "  'search': '-Li-Mn-O'},\n",
       " {'jid': 'JVASP-50396',\n",
       "  'spg_number': '227',\n",
       "  'spg_symbol': 'Fd-3m',\n",
       "  'formula': 'Zr2Bi2O7',\n",
       "  'formation_energy_peratom': -2.59193,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.949,\n",
       "  'atoms': {'lattice_mat': [[-7.627679480791683,\n",
       "     -4.1994774e-09,\n",
       "     5.9389574e-09],\n",
       "    [-3.8138407331382065, 6.605765046785767, 4.2553016e-09],\n",
       "    [-3.813840733138206, -2.2019213541474536, -6.227974913590843]],\n",
       "   'coords': [[-11.441519999999999, 2.20192625, -5.44947375],\n",
       "    [-9.5346, 3.30288625, -2.33548875],\n",
       "    [-5.720759999999999, 3.30288625, -2.33548875],\n",
       "    [-3.81384, 1.250000000008189e-06, -2.33548875],\n",
       "    [-9.5346, -1.10095875, -5.44947375],\n",
       "    [-7.62768, 2.20192625, -5.44947375],\n",
       "    [-7.62768, 1.250000000008189e-06, -2.33548875],\n",
       "    [-5.720759999999999, -1.10095875, -5.44947375],\n",
       "    [-3.8138400000000003, 4.035575649275523, -1.8173997166679625],\n",
       "    [-3.8138400000000003, 0.3682743507244769, -4.410570283332039],\n",
       "    [-5.401827359282472, 3.1187513655827384, -4.410570283342864],\n",
       "    [-5.401834986944002, 1.2850986344279447, -1.8173997166722453],\n",
       "    [-6.0396926407175275, 3.4870211344172612, -0.2604072166571363],\n",
       "    [-6.039692640735979, 5.320673865572054, -2.8535777833277547],\n",
       "    [-9.21566735928247, 5.320673865582738, -2.853577783342864],\n",
       "    [-7.62768, 2.500000000016378e-06, -4.6709775],\n",
       "    [-7.627680000000001, 6.237498149275523, -0.26040721666796174],\n",
       "    [-2.225852640717528, 1.2850986344172615, -1.8173997166571363],\n",
       "    [-9.215674986944004, 3.4870211344279447, -0.26040721667224537],\n",
       "    [-9.853525013055997, 3.1187513655720545, -4.410570283327755],\n",
       "    [-7.627679999999999, 2.5701968507244763, -2.8535777833320375],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.62768, 7.627685, 7.627676],\n",
       "   'angles': [90.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [5.73, 5.73, 5.73], 'n': [0.66, 0.66, 0.66]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -5.8951,\n",
       "  'epsx': 6.5479,\n",
       "  'epsy': 6.5479,\n",
       "  'epsz': 6.5479,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -314.37666666666667,\n",
       "  'p-Seebeck': 490.90333333333336,\n",
       "  'n-powerfact': 3208.543333333333,\n",
       "  'p-powerfact': 1181.8500000000001,\n",
       "  'ncond': 32464.523333333334,\n",
       "  'pcond': 4904.25,\n",
       "  'nkappa': 222259036666666.66,\n",
       "  'pkappa': 73331656666666.67,\n",
       "  'ehull': 0.0482,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50396.xml target='_blank' >JVASP-50396</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '227',\n",
       "  'crys': 'cubic',\n",
       "  'density': 7.54,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-50396.zip,https://ndownloader.figshare.com/files/24828752',\n",
       "   'OPT-Bandst,JVASP-50396.zip,https://ndownloader.figshare.com/files/23945261',\n",
       "   'DFT-SCF,JVASP-50396.zip,https://ndownloader.figshare.com/files/23421110'],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-756175',\n",
       "  'search': '-Bi-O-Zr'},\n",
       " {'jid': 'JVASP-88009',\n",
       "  'spg_number': '136',\n",
       "  'spg_symbol': 'P4_2/mnm',\n",
       "  'formula': 'WI3O',\n",
       "  'formation_energy_peratom': -0.82599,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.821447183022998, 0.0, 0.0],\n",
       "    [0.0, 12.599074024237556, -0.0],\n",
       "    [0.0, 0.0, 12.599074024237556]],\n",
       "   'coords': [[0.0, 1.504146219425722, 1.504146219425722],\n",
       "    [1.9107211785500096, 7.803668620355752, 4.795388780574274],\n",
       "    [0.0, 11.094923780574279, 11.094923780574279],\n",
       "    [1.9107211785500096, 4.795388780574274, 7.803668620355752],\n",
       "    [1.9107211785500096, 7.670242725195932, 2.126250121653053],\n",
       "    [0.0, 1.3707077251959325, 4.1732848783469425],\n",
       "    [1.9107211785500096, 2.126250121653053, 7.670242725195932],\n",
       "    [1.9107211785500096, 10.47281987834695, 4.928839873874039],\n",
       "    [0.0, 8.42578512165305, 11.228374873874035],\n",
       "    [0.0, 11.228374873874035, 8.42578512165305],\n",
       "    [1.9107211785500096, 4.928839873874039, 10.47281987834695],\n",
       "    [0.0, 1.337213611965477, 11.261868987104489],\n",
       "    [1.9107211785500096, 4.962333987104493, 4.962333987104493],\n",
       "    [1.9107211785500096, 7.636748611965479, 7.636748611965479],\n",
       "    [0.0, 11.261868987104489, 1.337213611965477],\n",
       "    [0.0, 4.1732848783469425, 1.3707077251959325],\n",
       "    [1.9107211785500096, 1.4532096115527247, 1.4532096115527247],\n",
       "    [0.0, 4.8463253884472755, 7.752744611552724],\n",
       "    [0.0, 7.752744611552724, 4.8463253884472755],\n",
       "    [1.9107211785500096, 11.145860388447275, 11.145860388447275]],\n",
       "   'elements': ['W',\n",
       "    'W',\n",
       "    'W',\n",
       "    'W',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [3.82145, 12.59907, 12.59907],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.775,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.20016,\n",
       "  'epsx': 22.6242,\n",
       "  'epsy': 38.0531,\n",
       "  'epsz': 38.0531,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.346,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '65183',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '1D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88009.xml target='_blank' >JVASP-88009</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '136',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.357,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-32535',\n",
       "  'search': '-I-O-W'},\n",
       " {'jid': 'JVASP-13907',\n",
       "  'spg_number': '176',\n",
       "  'spg_symbol': 'P6_3/m',\n",
       "  'formula': 'Sr5P3ClO12',\n",
       "  'formation_energy_peratom': -3.08933,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.505,\n",
       "  'atoms': {'lattice_mat': [[4.9619896140897275, -8.594417787740447, 0.0],\n",
       "    [4.961989624655423, 8.59441778164033, 0.0],\n",
       "    [-0.0, -0.0, 7.21502879662057]],\n",
       "   'coords': [[8.604612400902441, -2.1279817438239563, 5.4112725],\n",
       "    [4.96199, 2.8648123962799446, 3.59949989641206],\n",
       "    [4.96199, 2.8648123962799446, 0.008015103587938265],\n",
       "    [2.502564826322869, -0.07862374156786606, 5.4112725],\n",
       "    [6.145187227225311, 6.387831703448133, 1.8037575],\n",
       "    [3.778792772774688, -6.38783170344813, 5.4112725],\n",
       "    [7.421415173677132, 0.07862374156786449, 1.8037575],\n",
       "    [4.96199, -2.8648123962799446, 7.207014896412063],\n",
       "    [4.96199, -2.8648123962799446, 3.6155301035879366],\n",
       "    [1.3193675990975569, 2.127981743823957, 1.8037575],\n",
       "    [6.6377713306033295, 5.1004587415388976, 5.4112725],\n",
       "    [7.7360069208333035, -3.1982586320293427, 1.8037575],\n",
       "    [3.8637544097700256, -0.2957198152717164, 1.8037575],\n",
       "    [6.060225590229975, 0.2957198152717142, 5.4112725],\n",
       "    [3.2862086693966717, -5.1004587415388976, 1.8037575],\n",
       "    [2.1879730791666976, 3.198258632029344, 5.4112725],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 3.607515],\n",
       "    [7.714430801201876, -2.2875536568249326, 3.0598952425847457],\n",
       "    [3.5105538498126845, 4.022691424347478, 5.4112725],\n",
       "    [4.017104771645137, 4.463525337407537, 1.8037575],\n",
       "    [5.8382947002439805, 5.537117164367228, 4.1551347574152535],\n",
       "    [5.8382947002439805, 5.537117164367228, 6.6674102425847455],\n",
       "    [3.085853899042106, -0.7697491788077134, 0.5476197574152534],\n",
       "    [3.085853899042106, -0.7697491788077134, 3.0598952425847457],\n",
       "    [4.68495060185449, 1.028883532332959, 5.4112725],\n",
       "    [4.049901827278195, 1.247152604353964, 1.8037575],\n",
       "    [7.714430801201876, -2.2875536568249326, 0.5476197574152534],\n",
       "    [2.2095491987981255, 2.287553656824935, 4.1551347574152535],\n",
       "    [6.413426150187318, -4.022691424347475, 1.8037575],\n",
       "    [5.874078172721807, -1.2471526043539691, 5.4112725],\n",
       "    [5.239029398145507, -1.0288835323329615, 1.8037575],\n",
       "    [6.838126100957894, 0.7697491788077129, 4.1551347574152535],\n",
       "    [6.838126100957894, 0.7697491788077129, 6.6674102425847455],\n",
       "    [4.085685299756019, -5.53711716436723, 0.5476197574152534],\n",
       "    [4.085685299756019, -5.53711716436723, 3.0598952425847457],\n",
       "    [5.9068752283548625, -4.463525337407538, 5.4112725],\n",
       "    [3.1050165989233305, -2.8837420582384974, 5.4112725],\n",
       "    [6.818963401076667, 2.883742058238495, 1.8037575],\n",
       "    [6.690465548332823, 3.5428450433195615, 5.4112725],\n",
       "    [2.2095491987981255, 2.287553656824935, 6.6674102425847455],\n",
       "    [3.2335144516671743, -3.542845043319562, 1.8037575]],\n",
       "   'elements': ['Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [9.923981, 9.923981, 7.21503],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [13.46, 13.46, 5.47], 'n': [0.5, 0.5, 0.34]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1950,\n",
       "  'optb88vdw_total_energy': -5.31579,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '2089,80084,80085',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -112.78666666666668,\n",
       "  'p-Seebeck': 384.56333333333333,\n",
       "  'n-powerfact': 600.5833333333334,\n",
       "  'p-powerfact': 262.20666666666665,\n",
       "  'ncond': 48048.34666666666,\n",
       "  'pcond': 1759.1133333333335,\n",
       "  'nkappa': 95441541000000.0,\n",
       "  'pkappa': 15976377333333.334,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-13907.xml target='_blank' >JVASP-13907</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '176',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 4.093,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-13907.zip,https://ndownloader.figshare.com/files/23199413'],\n",
       "  'nat': 42,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-23121',\n",
       "  'search': '-Cl-O-P-Sr'},\n",
       " {'jid': 'JVASP-86274',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'Al6Fe',\n",
       "  'formation_energy_peratom': -0.21301,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.935947268149975, 0.0075616920851538, -0.0],\n",
       "    [-0.6820785750537548, 4.888599241812546, -0.0],\n",
       "    [0.0, 0.0, 8.841844790370828]],\n",
       "   'coords': [[3.122273279980241, 1.583287490795951, 4.420907597747751],\n",
       "    [0.6147861656391042, 0.7076124641223267, 0.8843775912604539],\n",
       "    [3.122298713684622, 1.5833167647245103, -1.2402252247670206e-05],\n",
       "    [3.639107781524551, 4.188575098813359, 7.957485711323824],\n",
       "    [-0.11829598896870486, 1.9241371813910124, 6.631395243500052],\n",
       "    [1.1315967200197579, 3.31287250920405, -1.2402252247670206e-05],\n",
       "    [0.614762218475449, 0.7075849011866407, 3.5365657113238247],\n",
       "    [4.372165988968705, 2.972022818608989, 2.2104752435000523],\n",
       "    [2.3320749658314908, 4.744488591766755, 2.2104752435000523],\n",
       "    [1.9217950341685084, 0.15167140823324482, 6.631395243500052],\n",
       "    [3.6390838343608953, 4.188547535877674, 5.3052975912604525],\n",
       "    [1.131571286315378, 3.3128432352754893, 4.420907597747751],\n",
       "    [1.9518195772712061, 2.246523974980946, 2.2104398567601518],\n",
       "    [2.3020504227287932, 2.649636025019055, 6.63135985676015]],\n",
       "   'elements': ['Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Fe',\n",
       "    'Fe'],\n",
       "   'abc': [4.935956, 4.935954, 8.84184],\n",
       "   'angles': [90.0, 90.0, 97.8551],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -2.79251,\n",
       "  'epsx': 117.4246,\n",
       "  'epsy': 127.2988,\n",
       "  'epsz': 148.2698,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '607497,150550',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86274.xml target='_blank' >JVASP-86274</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.389,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86274.zip,https://ndownloader.figshare.com/files/25259270',\n",
       "   'OPT-Bandst,JVASP-86274.zip,https://ndownloader.figshare.com/files/24007286',\n",
       "   'DFT-SCF,JVASP-86274.zip,https://ndownloader.figshare.com/files/23567105'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570001',\n",
       "  'search': '-Al-Fe'},\n",
       " {'jid': 'JVASP-44064',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'Na2CoO3',\n",
       "  'formation_energy_peratom': -1.47624,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.5882026026602074,\n",
       "     4.488308323461144,\n",
       "     -0.0072154441256039],\n",
       "    [-2.5882026026602074, 4.488308323461144, 0.0072154441256039],\n",
       "    [-1.7667559428828299, 0.0, 5.289100924412867]],\n",
       "   'coords': [[-0.88338, 1.409348443383399, 2.64455],\n",
       "    [-0.88338, 7.5672715566166, 2.64455],\n",
       "    [-0.88338, 4.48831, 2.64455],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [3.7596845859842645e-17, 5.989580772288172, -2.602455056313707e-19],\n",
       "    [2.770647244860907e-17, 2.987039227711827, -1.0765464915379051e-19],\n",
       "    [-2.40086240026154, 4.48831, 4.242688998866958],\n",
       "    [-1.6060916041805642, 2.7858316442683866, 1.048766575000347],\n",
       "    [-1.6060916041805637, 6.190788355731615, 1.048766575000347],\n",
       "    [-0.16066839581943654, 6.190788355731615, 4.240333424999653],\n",
       "    [-0.16066839581943565, 2.7858316442683866, 4.240333424999653],\n",
       "    [0.6341024002615404, 4.48831, 1.046411001133041]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.181096, 5.181096, 5.576381],\n",
       "   'angles': [80.8167, 99.1833, 59.9403],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.994,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -3.49542,\n",
       "  'epsx': 54.1992,\n",
       "  'epsy': 59.1401,\n",
       "  'epsz': 19.0775,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.8839999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -35.51666666666667,\n",
       "  'p-Seebeck': -31.189999999999998,\n",
       "  'n-powerfact': 508.73999999999995,\n",
       "  'p-powerfact': 459.0466666666666,\n",
       "  'ncond': 72563.92666666667,\n",
       "  'pcond': 70718.53333333333,\n",
       "  'nkappa': 197876899666666.66,\n",
       "  'pkappa': 198447367333333.38,\n",
       "  'ehull': 0.0165,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-44064.xml target='_blank' >JVASP-44064</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.136,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-44064.zip,https://ndownloader.figshare.com/files/24821648',\n",
       "   'OPT-Bandst,JVASP-44064.zip,https://ndownloader.figshare.com/files/23947151',\n",
       "   'DFT-SCF,JVASP-44064.zip,https://ndownloader.figshare.com/files/23376887'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-778779',\n",
       "  'search': '-Co-Na-O'},\n",
       " {'jid': 'JVASP-88825',\n",
       "  'spg_number': '19',\n",
       "  'spg_symbol': 'P2_12_12_1',\n",
       "  'formula': 'RbHSeO4',\n",
       "  'formation_energy_peratom': -1.14237,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.811,\n",
       "  'atoms': {'lattice_mat': [[12.917694162076307, 0.0, 0.0],\n",
       "    [0.0, 4.605837349848004, 0.0],\n",
       "    [0.0, 0.0, 7.478998684909]],\n",
       "   'coords': [[11.339741098692755, 3.766827812252172, 3.3825876845449243],\n",
       "    [8.036793901307245, 0.8390075819078374, 7.12208768454492],\n",
       "    [4.880896098692753, 3.1419321877478277, 4.09641231545508],\n",
       "    [1.5779489013072487, 1.4639124180921623, 0.3569123154550778],\n",
       "    [11.447806457352462, 1.2561505017102477, 6.173856741896973],\n",
       "    [7.92872854264754, 3.349689498289755, 2.434356741896977],\n",
       "    [4.98896145735245, 1.0467694982897522, 1.3051432581030225],\n",
       "    [1.4698835426475503, 3.5590705017102446, 5.044643258103028],\n",
       "    [1.6132999396147865, 1.0412324203240817, 4.007772890036578],\n",
       "    [4.845545060385219, 3.564607579675915, 0.2682728900365781],\n",
       "    [8.072144939614788, 1.2616875796759177, 3.4712271099634235],\n",
       "    [11.304390060385213, 3.3441524203240847, 7.210727109963423],\n",
       "    [7.380578510382825, 2.4704048516897643, 2.3795937833043053],\n",
       "    [11.995956489617177, 2.1354351483102376, 6.119093783304302],\n",
       "    [2.2284071771407254, 2.21543181069141, 5.027062658183934],\n",
       "    [4.230437822859275, 2.390408189308587, 1.2875626581839348],\n",
       "    [8.68725217714072, 0.08748818930858901, 2.4519373418160684],\n",
       "    [10.68928282285928, 4.518351810691413, 6.191437341816067],\n",
       "    [0.33514359587728637, 1.5751912970332747, 3.113541406669094],\n",
       "    [9.254089896830209, 1.977290305093181, 4.366091427662365],\n",
       "    [6.793988595877301, 0.7277287029667256, 4.365458593330912],\n",
       "    [12.582546404122699, 3.8781112970332767, 0.6259585933308531],\n",
       "    [2.795244896830205, 0.3256296949068197, 3.1129085723376355],\n",
       "    [3.6636001031698, 4.280210305093181, 6.852408572337636],\n",
       "    [5.537111489617179, 0.16748485168976182, 1.3599062166956981],\n",
       "    [10.122445103169792, 2.628549694906818, 0.6265914276623639],\n",
       "    [6.123701404122708, 3.030648702966723, 6.853041406669088],\n",
       "    [0.9217335103828235, 4.438355148310235, 5.099406216695699]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [12.91769, 4.60584, 7.479],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.5509,\n",
       "  'epsx': 2.9947,\n",
       "  'epsy': 2.953,\n",
       "  'epsz': 2.9074,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '31997',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88825.xml target='_blank' >JVASP-88825</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '19',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.425,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-696794',\n",
       "  'search': '-H-O-Rb-Se'},\n",
       " {'jid': 'JVASP-90768',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'YSn3',\n",
       "  'formation_energy_peratom': -0.41772,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.48050233649203, -0.0, -0.0],\n",
       "    [0.0, 4.48050233649203, -0.0],\n",
       "    [-0.0, 0.0, 10.589111247560401]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.24025, 2.24025, 5.294555],\n",
       "    [2.24025, 2.24025, 0.0],\n",
       "    [2.24025, 0.0, 2.6472775],\n",
       "    [0.0, 2.24025, 2.6472775],\n",
       "    [0.0, 0.0, 5.294555],\n",
       "    [0.0, 2.24025, 7.9418325],\n",
       "    [2.24025, 0.0, 7.9418325]],\n",
       "   'elements': ['Y', 'Y', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'],\n",
       "   'abc': [4.4805, 4.4805, 10.58911],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -1.80258,\n",
       "  'epsx': 193.4722,\n",
       "  'epsy': 193.4722,\n",
       "  'epsz': 206.3668,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0232,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90768.xml target='_blank' >JVASP-90768</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.953,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1094248',\n",
       "  'search': '-Sn-Y'},\n",
       " {'jid': 'JVASP-42657',\n",
       "  'spg_number': '136',\n",
       "  'spg_symbol': 'P4_2/mnm',\n",
       "  'formula': 'FeO2',\n",
       "  'formation_energy_peratom': -1.39242,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.293802725718504, 0.0, 0.0],\n",
       "    [0.0, 4.293802725718504, 0.0],\n",
       "    [0.0, 0.0, 2.857071009880318]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.1469, 2.1469, 1.428535],\n",
       "    [3.45544044879771, 0.8383595512022897, 1.428535],\n",
       "    [1.3085404487977106, 1.3085404487977106, 0.0],\n",
       "    [2.98525955120229, 2.98525955120229, 0.0],\n",
       "    [0.8383595512022897, 3.45544044879771, 1.428535]],\n",
       "   'elements': ['Fe', 'Fe', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [4.2938, 4.2938, 2.85707],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[300.3, 270.8, 184.8, 0.0, 0.0, 0.0],\n",
       "   [270.8, 300.3, 184.8, -0.0, -0.0, -0.0],\n",
       "   [184.8, 184.8, 546.7, -0.0, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 228.0, -0.0, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 155.8, 0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 0.0, 155.8]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.0544,\n",
       "  'epsx': 151.2299,\n",
       "  'epsy': 151.2299,\n",
       "  'epsz': 54.7994,\n",
       "  'mepsx': 350.5446,\n",
       "  'mepsy': 350.5446,\n",
       "  'mepsz': 81.933,\n",
       "  'modes': [-0.04,\n",
       "   -0.04,\n",
       "   -0.02,\n",
       "   156.12,\n",
       "   239.36,\n",
       "   352.29,\n",
       "   422.87,\n",
       "   486.0,\n",
       "   502.9,\n",
       "   585.1,\n",
       "   612.21,\n",
       "   650.13,\n",
       "   664.9,\n",
       "   763.96],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 72.416,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 28.189999999999998,\n",
       "  'p-Seebeck': 28.316666666666663,\n",
       "  'n-powerfact': 2011.0633333333335,\n",
       "  'p-powerfact': 2030.45,\n",
       "  'ncond': 1741472.5999999999,\n",
       "  'pcond': 1750193.7333333332,\n",
       "  'nkappa': 2830581300000000.0,\n",
       "  'pkappa': 2836229666666667.0,\n",
       "  'ehull': 0.028,\n",
       "  'Tc_supercon': 2.6313446112910497,\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Fe',\n",
       "    'a',\n",
       "    '36.208',\n",
       "    '37.586',\n",
       "    '0.0',\n",
       "    '37.586',\n",
       "    '36.208',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-72.416'],\n",
       "   ['O',\n",
       "    'f',\n",
       "    '-0.512',\n",
       "    '-37.18',\n",
       "    '-0.0',\n",
       "    '-37.18',\n",
       "    '-0.512',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '1.024']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42657.xml target='_blank' >JVASP-42657</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '136',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.538,\n",
       "  'poisson': 0.34,\n",
       "  'raw_files': ['FD-ELAST,JVASP-42657.zip,https://ndownloader.figshare.com/files/23074226',\n",
       "   'OPT-LOPTICS,JVASP-42657.zip,https://ndownloader.figshare.com/files/24810284',\n",
       "   'OPT-Bandst,JVASP-42657.zip,https://ndownloader.figshare.com/files/23938868',\n",
       "   'TBMBJ,JVASP-42657.zip,https://ndownloader.figshare.com/files/23671937',\n",
       "   'DFT-SCF,JVASP-42657.zip,https://ndownloader.figshare.com/files/23367185'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 269.79,\n",
       "  'shear_modulus_gv': 141.71,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-850222',\n",
       "  'search': '-Fe-O'},\n",
       " {'jid': 'JVASP-4492',\n",
       "  'spg_number': '13',\n",
       "  'spg_symbol': 'P2/c',\n",
       "  'formula': 'LuTaO4',\n",
       "  'formation_energy_peratom': -3.53591,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.119,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.063810387395208, 0.1126513584897224],\n",
       "    [5.404404310416311, 0.0, 0.0],\n",
       "    [0.0, -0.4264500286962007, -5.225709395032519]],\n",
       "   'coords': [[4.146745166273653, -0.1066125, -1.3064275],\n",
       "    [1.2576548337263487, -0.3198375, -3.9192825000000004],\n",
       "    [3.784306718971506, 2.2120675, -3.8629575000000003],\n",
       "    [1.620093281028496, 2.4252925000000003, -1.2501025000000001],\n",
       "    [3.0502101034379545, 1.3367696325668306, 0.05114632677085171],\n",
       "    [3.0502101034379545, 3.5138153674331654, -2.551351326770854],\n",
       "    [2.3541898965620516, 3.7270403674331645, 0.06150367322914714],\n",
       "    [2.3541898965620516, 1.1235446325668308, -2.561708673229147],\n",
       "    [0.42024324868753204, 3.6417933121325428, -2.049933463243791],\n",
       "    [0.42024324868753204, 1.2087916878674563, -0.4502715367562101],\n",
       "    [4.984156751312468, 0.9955666878674564, -3.0631265367562097],\n",
       "    [4.984156751312468, 3.4285683121325428, -4.662788463243791]],\n",
       "   'elements': ['Lu',\n",
       "    'Lu',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.065063, 5.4044, 5.243082],\n",
       "   'angles': [90.0, 95.9397, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [2.74, 3.71, 3.67], 'n': [4.07, 2.3, 2.26]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -7.46156,\n",
       "  'epsx': 4.817,\n",
       "  'epsy': 5.2331,\n",
       "  'epsz': 4.7664,\n",
       "  'mepsx': 3.842,\n",
       "  'mepsy': 4.1289,\n",
       "  'mepsz': 3.8228,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '415461,155662,20261',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 276.92643598,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 275.63902222,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 1.28741376,\n",
       "  'max_ir_mode': 2.04,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -366.06,\n",
       "  'p-Seebeck': 353.66333333333336,\n",
       "  'n-powerfact': 999.9966666666666,\n",
       "  'p-powerfact': 964.8100000000001,\n",
       "  'ncond': 7394.9766666666665,\n",
       "  'pcond': 8088.593333333333,\n",
       "  'nkappa': 66169844666666.66,\n",
       "  'pkappa': 66881803666666.68,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Lu',\n",
       "    'e',\n",
       "    '34.848',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '42.223',\n",
       "    '-40.372',\n",
       "    '-0.0',\n",
       "    '-40.372',\n",
       "    '-77.071'],\n",
       "   ['Ta',\n",
       "    'f',\n",
       "    '114.478',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-262.805',\n",
       "    '47.287',\n",
       "    '0.0',\n",
       "    '47.287',\n",
       "    '148.327'],\n",
       "   ['O',\n",
       "    'g',\n",
       "    '-8.099',\n",
       "    '7.536',\n",
       "    '0.369',\n",
       "    '7.536',\n",
       "    '-6.005',\n",
       "    '4.581',\n",
       "    '0.369',\n",
       "    '4.581',\n",
       "    '14.103']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-4492.xml target='_blank' >JVASP-4492</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '13',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 9.769,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-4492.zip,https://ndownloader.figshare.com/files/22944209',\n",
       "   'OPT-LOPTICS,JVASP-4492.zip,https://ndownloader.figshare.com/files/24038333',\n",
       "   'OPT-Bandst,JVASP-4492.zip,https://ndownloader.figshare.com/files/23721083',\n",
       "   'TBMBJ,JVASP-4492.zip,https://ndownloader.figshare.com/files/23570024',\n",
       "   'DFT-SCF,JVASP-4492.zip,https://ndownloader.figshare.com/files/23130863'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 5.36,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-5489',\n",
       "  'search': '-Lu-O-Ta'},\n",
       " {'jid': 'JVASP-15181',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'CeAl2Zn2',\n",
       "  'formation_energy_peratom': -0.40717,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.952802542186991,\n",
       "     -5.3576e-11,\n",
       "     -1.426617909294762],\n",
       "    [-0.5148853850971115, 3.9191253191881894, -1.4266179093934512],\n",
       "    [0.0035116546318717, 0.0040029400356806, 6.1991531777496665]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.6037874999999999, 2.9413475, 1.6729550000000002],\n",
       "    [2.8376325000000002, 0.9817825, 1.6729550000000002],\n",
       "    [2.1038518348331485, 2.3983373137997916, -0.36016483769126006],\n",
       "    [1.3375681651668512, 1.524792686200207, 3.70607483769126]],\n",
       "   'elements': ['Ce', 'Al', 'Al', 'Zn', 'Zn'],\n",
       "   'abc': [4.202365, 4.202373, 6.199152],\n",
       "   'angles': [109.8127, 109.8128, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.714,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -1.04635,\n",
       "  'epsx': 131.1125,\n",
       "  'epsy': 131.0376,\n",
       "  'epsz': 129.4462,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.636,\n",
       "  'max_efg': 45.072,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '57594,606526',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 76.82333333333332,\n",
       "  'p-Seebeck': 76.62333333333333,\n",
       "  'n-powerfact': 6932.509999999999,\n",
       "  'p-powerfact': 6984.326666666667,\n",
       "  'ncond': 956758.84,\n",
       "  'pcond': 971902.1133333333,\n",
       "  'nkappa': 1866452833333333.0,\n",
       "  'pkappa': 1883312266666667.2,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Al',\n",
       "    'd',\n",
       "    '6.286',\n",
       "    '-3.082',\n",
       "    '-7.49',\n",
       "    '-3.082',\n",
       "    '5.477',\n",
       "    '-8.538',\n",
       "    '-7.49',\n",
       "    '-8.538',\n",
       "    '-11.763'],\n",
       "   ['Zn',\n",
       "    'e',\n",
       "    '-0.837',\n",
       "    '0.409',\n",
       "    '0.996',\n",
       "    '0.409',\n",
       "    '-0.728',\n",
       "    '1.136',\n",
       "    '0.996',\n",
       "    '1.136',\n",
       "    '1.565'],\n",
       "   ['Ce',\n",
       "    'a',\n",
       "    '-24.089',\n",
       "    '11.806',\n",
       "    '28.697',\n",
       "    '11.806',\n",
       "    '-20.983',\n",
       "    '32.715',\n",
       "    '28.697',\n",
       "    '32.715',\n",
       "    '45.072']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15181.xml target='_blank' >JVASP-15181</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.615,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-15181.zip,https://ndownloader.figshare.com/files/24247940',\n",
       "   'OPT-Bandst,JVASP-15181.zip,https://ndownloader.figshare.com/files/23788991'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-3286',\n",
       "  'search': '-Al-Ce-Zn'},\n",
       " {'jid': 'JVASP-97576',\n",
       "  'spg_number': '217',\n",
       "  'spg_symbol': 'I-43m',\n",
       "  'formula': 'Ca4Al6SO12',\n",
       "  'formation_energy_peratom': -3.24073,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.685,\n",
       "  'atoms': {'lattice_mat': [[7.394501076210965,\n",
       "     -1.65096e-11,\n",
       "     -2.6143509227015276],\n",
       "    [-3.697250533141914, 6.403825775404085, -2.6143509227015262],\n",
       "    [-1.56394e-11, -2.70882e-11, 7.843052778016076]],\n",
       "   'coords': [[1.3039063720368722, 2.258433901532467, 0.9220008448805466],\n",
       "    [4.78668725592625, 1.921149e-15, -1.6923491551194496],\n",
       "    [-2.393343627963122, 4.145396098467527, -1.692349155119449],\n",
       "    [1.848625e-15, 3.2019150000000003e-15, 5.077047465358354],\n",
       "    [3.6972499999999995, 3.201915, -1.307175],\n",
       "    [0.0, 3.201915, 3.921525],\n",
       "    [4.6215625, 1.6009575, 1.307175],\n",
       "    [-0.9243125, 4.8028725, 1.307175],\n",
       "    [0.9243125, 4.8028725, -1.307175],\n",
       "    [2.7729375, 1.6009575, 3.921525],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-0.5666368617573712, 4.540141892334305, -0.40067268362576974],\n",
       "    [-2.669943413394381, 4.6244813656088555, 1.493329336629367],\n",
       "    [3.745943341453274, 2.7607933219814673, -3.0150227097692723],\n",
       "    [0.5179435572766015, 4.6244813656088555, -3.0150227097692723],\n",
       "    [2.1033065146645087, 3.6430366780185346, -0.6919838386603142],\n",
       "    [3.187886970670983, 1.280766e-15, 4.536716082909182],\n",
       "    [-1.5939434853354908, 2.7607933219814678, 4.536716082909181],\n",
       "    [0.048693415398279316, 3.643036678018534, 2.2136772640872255],\n",
       "    [3.1306130642976244, 1.8636881076656933, 2.2136772640872255],\n",
       "    [1.0273065866056175, 1.7793486343911438, 4.107679258198856],\n",
       "    [4.215193483331591, 1.7793486343911438, -0.400672683625771],\n",
       "    [5.339886826788765, 1.280766e-15, 1.4933293366293656]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'S',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.843051, 7.843056, 7.84305],\n",
       "   'angles': [109.4712, 109.4712, 109.4712],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.50952,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '67589',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0109,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97576.xml target='_blank' >JVASP-97576</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '217',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.442,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 23,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8876',\n",
       "  'search': '-Al-Ca-O-S'},\n",
       " {'jid': 'JVASP-98799',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'VH16C6N6O7F2',\n",
       "  'formation_energy_peratom': -0.76411,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.298,\n",
       "  'atoms': {'lattice_mat': [[6.803084585982991,\n",
       "     -0.2127509506125569,\n",
       "     2.1581688020913328],\n",
       "    [-0.9584231956711504, 9.492522049240144, 4.724465452741257],\n",
       "    [-0.0598657025638072, -0.0036281680697175, 10.829100063284788]],\n",
       "   'coords': [[4.164907911500481, 0.2801219933492698, 5.033483412320982],\n",
       "    [1.619882088499518, 8.996018006650745, 12.678256587679032],\n",
       "    [0.9910235819319715, 1.7769052937345389, 9.749668021333777],\n",
       "    [-0.8527101502684057, 8.192320328412132, 10.96100023739645],\n",
       "    [4.728116758311411, 8.36575143777345, 12.198051687048869],\n",
       "    [5.844225148276209, 5.79434957588472, 12.157560979584034],\n",
       "    [1.6635404689019706, 4.002196859720055, 13.431022154397915],\n",
       "    [5.328702711294648, 9.129526038967995, 15.38353998120064],\n",
       "    [0.8766799133762, 6.48380430289394, 8.039824746025452],\n",
       "    [0.7926653734146166, 6.222617675431699, 13.524020141060108],\n",
       "    [0.4560872887053569, 0.14661396103199764, 2.3282000187993495],\n",
       "    [3.8659118162641346, 1.211205180421199, 12.680197800652078],\n",
       "    [6.0939984067612425, 2.6481228638009533, 13.750072067894349],\n",
       "    [1.4467101329313496, 0.3016891007577454, 0.9157139743806435],\n",
       "    [3.566617998653515, 2.56458868519394, 11.601419972639885],\n",
       "    [1.3384553481727488, 2.9207534758843, 3.928538109534253],\n",
       "    [5.965253799896655, 4.839827458968555, 7.808862998821189],\n",
       "    [1.056673241688591, 0.9103885622265487, 5.513688312951125],\n",
       "    [5.918297572211744, 1.4586125052891825, 9.143282245950237],\n",
       "    [-0.1335075722117418, 7.817527494710821, 8.56845775404976],\n",
       "    [-0.1804637998966579, 4.43631254103144, 9.90287700117881],\n",
       "    [4.338079867068649, 8.974450899242255, 16.796026025619355],\n",
       "    [1.4448028584481591, 2.7080546556512894, 10.919938655033262],\n",
       "    [4.908110086623794, 2.792335697106073, 9.671915253974554],\n",
       "    [6.637500150268409, 1.0838196715878783, 6.750739762603557],\n",
       "    [-0.05943514827620945, 3.481790424115289, 5.554179020415957],\n",
       "    [2.2181720013464834, 6.711551314806055, 6.110320027360109],\n",
       "    [1.9188781837358593, 8.064934819578797, 5.031542199347927],\n",
       "    [4.446334651827254, 6.355386524115695, 13.783201890465751],\n",
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       "    [4.793766418068028, 7.4992347062654625, 7.962071978666233],\n",
       "    [4.339987141551844, 6.56808534434872, 6.791801344966756],\n",
       "    [4.992124626585383, 3.0535223245682954, 4.187719858939893],\n",
       "    [-0.3092084067612405, 6.628017136199044, 3.9616679321056574],\n",
       "    [2.3162489525353953, 2.4908456489674267, 7.505300251273325],\n",
       "    [0.47982811009331666, 4.750638253513087, 4.070920970429572],\n",
       "    [0.8414919211531176, 8.102485579961577, 6.766078971249089],\n",
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       "    [2.611303139573378, 6.457911284663607, 11.32712262377968],\n",
       "    [2.939835097696146, 4.238599761197734, 6.5849734986342465],\n",
       "    [5.3049618899066875, 4.525501746486909, 13.640819029570435],\n",
       "    [3.46854104746461, 6.7852943510325785, 10.206439748726677],\n",
       "    [3.173486860426626, 2.8182287153363865, 6.384617376220316],\n",
       "    [2.0115052797257795, 3.9304059460785408, 7.709301650763304],\n",
       "    [2.844954902303852, 5.0375402388022765, 11.12676650136576],\n",
       "    [3.7732847202742157, 5.345734053921458, 10.002438349236696],\n",
       "    [1.7608106214009869, 7.608324416802683, 5.935532925420992],\n",
       "    [5.942224004982107, 4.840450877267348, 12.503054612305862],\n",
       "    [4.445889277333472, 5.413727058717464, 14.169757121754017],\n",
       "    [5.501144611922168, 3.340587135645932, 14.21922392578659],\n",
       "    [0.5007461813672698, 7.421761917115678, 7.871959086312196],\n",
       "    [-0.15743400498211088, 4.43568912273266, 5.208685387694144],\n",
       "    [0.28364538807783757, 5.935552864354067, 3.492516074213414],\n",
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       "    [4.023979378599012, 1.6678155831973172, 11.776207074579],\n",
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       "    [5.432806164990484, 7.687891713626297, 12.325979710299654],\n",
       "    [0.3519838350095147, 1.5882482863737029, 5.385760289700351],\n",
       "    [1.9150898629923228, 8.847330383467968, 14.267392587019566],\n",
       "    [1.2844277450569557, 4.599587529781673, 8.463372176353465],\n",
       "    [3.8658358377883872, 2.20375310667962, 5.506722602458371],\n",
       "    [3.8697001370076802, 0.42880961653204885, 3.4443474129804432],\n",
       "    [0.763531171865523, 2.0407835367834677, 10.66997391709703],\n",
       "    [5.021258828134476, 7.235356463216539, 7.041766082902963],\n",
       "    [1.9314616217566185, 1.4283588040526995, 8.093650242088126],\n",
       "    [2.4316482558147423, 3.99748635982406, 11.69870736450343],\n",
       "    [3.353141744185256, 5.278653640175939, 6.013032635496577],\n",
       "    [3.8533283782433845, 7.8477811959473005, 9.618089757911882],\n",
       "    [4.50036225494305, 4.676552470218328, 9.248367823646538],\n",
       "    [1.9189541622116129, 7.0723868933203855, 12.20501739754163],\n",
       "    [2.3931228458359257, -0.19902385402138922, 5.7453932686989555],\n",
       "    [-0.2163416944561317, 8.52209876306476, 12.458073220738754],\n",
       "    [6.001131694456133, 0.7540412369352328, 5.253666779261255],\n",
       "    [4.350087154164069, -0.017356145978613433, 7.241876731301041]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [7.140368, 10.646461, 10.829266],\n",
       "   'angles': [63.6437, 72.7233, 88.7514],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.28972,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.8679999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '152107',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0922,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98799.xml target='_blank' >JVASP-98799</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 1.774,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 76,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-565253',\n",
       "  'search': '-C-F-H-N-O-V'},\n",
       " {'jid': 'JVASP-52341',\n",
       "  'spg_number': '33',\n",
       "  'spg_symbol': 'Pna2_1',\n",
       "  'formula': 'SbOF',\n",
       "  'formation_energy_peratom': -1.86145,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.601,\n",
       "  'atoms': {'lattice_mat': [[4.235744745358497, 0.0, 0.0],\n",
       "    [0.0, 6.101279362372578, 0.0],\n",
       "    [0.0, 0.0, 7.68971045238427]],\n",
       "   'coords': [[1.6029398942020718, 1.1791247404911458, 0.6869685491241536],\n",
       "    [3.7208098942020724, 1.8715152595088536, 4.531823549124157],\n",
       "    [1.6029398942020718, 4.229764740491147, 3.1578864508758477],\n",
       "    [3.7208098942020724, 4.922155259508853, 7.002741450875843],\n",
       "    [3.1005532028786673, 0.7469585341164096, 7.111173949183164],\n",
       "    [0.9826832028786678, 2.303681465883593, 3.2663189491831655],\n",
       "    [3.1005532028786673, 3.7975985341164096, 4.423391050816836],\n",
       "    [0.9826832028786678, 5.35432146588359, 0.5785360508168343],\n",
       "    [0.7448926717792458, 5.608204121510841, 5.545216196885435],\n",
       "    [2.862762671779245, 3.5437158784891585, 1.7003611968854335],\n",
       "    [0.7448926717792458, 2.5575641215108433, 5.989348803114565],\n",
       "    [2.862762671779245, 0.4930758784891569, 2.144493803114564]],\n",
       "   'elements': ['Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.23574, 6.10128, 7.68971],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[12.3, 11.6, 10.6, 0.0, -0.0, 0.0],\n",
       "   [11.6, 21.3, 11.2, 0.0, 0.0, -0.0],\n",
       "   [10.6, 11.2, 48.9, -0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 15.0, -0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 20.9, -0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 0.0, 20.7]],\n",
       "  'effective_masses_300K': {'p': [1.83, 8.2, 2.87], 'n': [1.68, 0.57, 1.64]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -3.57957,\n",
       "  'epsx': 4.2622,\n",
       "  'epsy': 4.1215,\n",
       "  'epsz': 4.267,\n",
       "  'mepsx': 3.1048,\n",
       "  'mepsy': 3.0203,\n",
       "  'mepsz': 3.1555,\n",
       "  'modes': [-0.04,\n",
       "   -0.04,\n",
       "   0.0,\n",
       "   53.0,\n",
       "   62.59,\n",
       "   66.62,\n",
       "   84.02,\n",
       "   111.83,\n",
       "   122.98,\n",
       "   125.26,\n",
       "   143.3,\n",
       "   144.96,\n",
       "   155.57,\n",
       "   161.8,\n",
       "   173.06,\n",
       "   175.28,\n",
       "   179.65,\n",
       "   190.17,\n",
       "   192.82,\n",
       "   202.69,\n",
       "   236.38,\n",
       "   270.04,\n",
       "   302.94,\n",
       "   309.55,\n",
       "   382.33,\n",
       "   387.05,\n",
       "   422.11,\n",
       "   423.78,\n",
       "   431.58,\n",
       "   446.15,\n",
       "   477.05,\n",
       "   485.38,\n",
       "   532.03,\n",
       "   539.43,\n",
       "   633.57,\n",
       "   657.12],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.46559,\n",
       "  'dfpt_piezo_max_dij': 103.08993213321607,\n",
       "  'dfpt_piezo_max_dielectric': 14.053569110000002,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.98557948,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 10.12191804,\n",
       "  'max_ir_mode': 1.8,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -273.8733333333334,\n",
       "  'p-Seebeck': 370.7366666666667,\n",
       "  'n-powerfact': 1896.2066666666667,\n",
       "  'p-powerfact': 1133.8233333333335,\n",
       "  'ncond': 22761.45,\n",
       "  'pcond': 7611.173333333332,\n",
       "  'nkappa': 138300350666666.64,\n",
       "  'pkappa': 72760087666666.66,\n",
       "  'ehull': 0.0562,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '1D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-52341.xml target='_blank' >JVASP-52341</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '33',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.239,\n",
       "  'poisson': 0.2,\n",
       "  'raw_files': ['FD-ELAST,JVASP-52341.zip,https://ndownloader.figshare.com/files/23076119',\n",
       "   'DFPT,JVASP-52341.zip,https://ndownloader.figshare.com/files/22956665',\n",
       "   'OPT-LOPTICS,JVASP-52341.zip,https://ndownloader.figshare.com/files/25211282',\n",
       "   'OPT-Bandst,JVASP-52341.zip,https://ndownloader.figshare.com/files/23966264',\n",
       "   'TBMBJ,JVASP-52341.zip,https://ndownloader.figshare.com/files/23665778',\n",
       "   'DFT-SCF,JVASP-52341.zip,https://ndownloader.figshare.com/files/23415902'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 16.59,\n",
       "  'shear_modulus_gv': 14.59,\n",
       "  'mbj_bandgap': 5.289,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-753539',\n",
       "  'search': '-F-O-Sb'},\n",
       " {'jid': 'JVASP-13976',\n",
       "  'spg_number': '182',\n",
       "  'spg_symbol': 'P6_322',\n",
       "  'formula': 'LiSmAlF6',\n",
       "  'formation_energy_peratom': -3.50227,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.4275766306319637, -4.204685643633665, -0.0],\n",
       "    [2.4275766306319637, 4.204685643633665, 0.0],\n",
       "    [0.0, 0.0, 11.114521278997431]],\n",
       "   'coords': [[2.42758, -1.401566136459973, 8.335890000000001],\n",
       "    [2.42758, 1.401566136459973, 2.77863],\n",
       "    [0.0, 0.0, 5.55726],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.42758, 1.401566136459973, 8.335890000000001],\n",
       "    [2.42758, -1.401566136459973, 2.77863],\n",
       "    [3.9308309663530565, 1.4011003460329898, 7.292955172530506],\n",
       "    [3.1796064421164636, 0.09994188997128055, 9.378824827469495],\n",
       "    [3.1788045242365937, 2.7036477639957295, 9.378824827469495],\n",
       "    [3.179606442116463, -0.09994188997128055, 1.7356951725305054],\n",
       "    [3.1788045242365937, -2.7036477639957295, 1.7356951725305054],\n",
       "    [0.9243290336469429, -1.4011003460329896, 1.7356951725305054],\n",
       "    [1.6755535578835372, 0.09994188997128128, 7.292955172530506],\n",
       "    [0.9243290336469429, 1.4011003460329896, 9.378824827469495],\n",
       "    [1.6763554757634054, -2.7036477639957286, 3.821564827469495],\n",
       "    [1.6755535578835372, -0.09994188997128119, 3.821564827469495],\n",
       "    [1.6763554757634054, 2.7036477639957286, 7.292955172530506],\n",
       "    [3.9308309663530565, -1.4011003460329898, 3.821564827469495]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.855158, 4.855158, 11.11452],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.177,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -3.94925,\n",
       "  'epsx': 16.2045,\n",
       "  'epsy': 16.2045,\n",
       "  'epsz': 2.8421,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.6180000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '36538',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 7.996666666666667,\n",
       "  'p-Seebeck': 6.823333333333334,\n",
       "  'n-powerfact': 29.80666666666667,\n",
       "  'p-powerfact': 36.550000000000004,\n",
       "  'ncond': 602917.0933333333,\n",
       "  'pcond': 602310.54,\n",
       "  'nkappa': 802797760000000.1,\n",
       "  'pkappa': 801881276666666.6,\n",
       "  'ehull': 0.2507,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-13976.xml target='_blank' >JVASP-13976</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '182',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 4.366,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-13976.zip,https://ndownloader.figshare.com/files/24239336',\n",
       "   'OPT-Bandst,JVASP-13976.zip,https://ndownloader.figshare.com/files/23787260',\n",
       "   'DFT-SCF,JVASP-13976.zip,https://ndownloader.figshare.com/files/23199611'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8315',\n",
       "  'search': '-Al-F-Li-Sm'},\n",
       " {'jid': 'JVASP-65063',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'K4SrBe',\n",
       "  'formation_energy_peratom': 0.60385,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.4886268544627175, 5.4886268544627175],\n",
       "    [5.4886268544627175, -0.0, 5.4886268544627175],\n",
       "    [5.4886268544627175, 5.4886268544627175, 0.0]],\n",
       "   'coords': [[6.87122232038609, 4.106043168243857, 4.106043168243857],\n",
       "    [6.87122232038609, 6.87122232038609, 6.87122232038609],\n",
       "    [4.106043168243857, 6.87122232038609, 4.106043168243857],\n",
       "    [4.106043168243857, 4.106043168243857, 6.87122232038609],\n",
       "    [2.744315, 2.744315, 2.744315],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['K', 'K', 'K', 'K', 'Sr', 'Be'],\n",
       "   'abc': [7.762095, 7.762095, 7.762095],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': 1.14274,\n",
       "  'epsx': 141.466,\n",
       "  'epsy': 141.466,\n",
       "  'epsz': 141.466,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6236,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65063.xml target='_blank' >JVASP-65063</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 1.271,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65063.zip,https://ndownloader.figshare.com/files/24890864',\n",
       "   'OPT-Bandst,JVASP-65063.zip,https://ndownloader.figshare.com/files/23976731',\n",
       "   'DFT-SCF,JVASP-65063.zip,https://ndownloader.figshare.com/files/23489849'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-287fdaab52565869',\n",
       "  'search': '-Be-K-Sr'},\n",
       " {'jid': 'JVASP-52783',\n",
       "  'spg_number': '4',\n",
       "  'spg_symbol': 'P2_1',\n",
       "  'formula': 'LiMnPO4',\n",
       "  'formation_energy_peratom': -2.18809,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.226,\n",
       "  'atoms': {'lattice_mat': [[0.0, 7.8418461397883, 0.1180888043905195],\n",
       "    [4.942641155420988, 0.0, 0.0],\n",
       "    [0.0, -1.4808530445606873, -8.24765963181895]],\n",
       "   'coords': [[-0.17692686280830258, 0.25928426787508363, -4.4483507367548345],\n",
       "    [0.18301038372328193, 3.667769490482197, -7.797599989970667],\n",
       "    [2.6543303837232846, 2.693230509517799, -0.33197001002933085],\n",
       "    [2.294393137191698, 6.101715732124917, -3.6812192632451626],\n",
       "    [2.9346005937832333, 2.7377470050971056, -5.938763066047176],\n",
       "    [0.07391351198548252, -0.06483735017411227, -1.4671003439722772],\n",
       "    [2.545233511985482, 6.425837350174105, -6.662469656027726],\n",
       "    [0.463280593783234, 3.623252994902891, -2.1908069339528184],\n",
       "    [2.5159659569704966, 5.673652679504636, -0.730792346726511],\n",
       "    [0.04464595697049802, 0.6873473204953635, -7.398777653273495],\n",
       "    [4.737105434432892, 5.109238888096641, -5.0286981128011075],\n",
       "    [2.2657854344328876, 1.2517611119033523, -3.100871887198891],\n",
       "    [4.719282603469533, 3.2656838278745157, -0.23404910173305976],\n",
       "    [1.4154642030115172, -0.049387025151454496, -3.252881180511217],\n",
       "    [1.780527980609503, 6.955972292203132, -0.2155342240006127],\n",
       "    [4.348933997356231, 1.20070930891519, -6.090390246910929],\n",
       "    [1.877613997356232, 5.160290691084809, -2.039179753089068],\n",
       "    [4.017352610863396, 5.9593958260557764, -0.9497534392585466],\n",
       "    [2.01140709137247, 2.157429792916317, -4.3139736745867],\n",
       "    [4.482727091372471, 4.203570207083691, -3.8155963254132996],\n",
       "    [1.288261119184465, 5.454445256726506, -5.22884142572401],\n",
       "    [2.247962603469532, 3.095316172125485, -7.895520898266945],\n",
       "    [1.546032610863397, 0.4016041739442229, -7.179816560741458],\n",
       "    [3.886784203011518, 6.410387025151454, -4.8766888194887805],\n",
       "    [1.7227827796457849, 1.9951662789635867, -1.8353141308947913],\n",
       "    [4.251847980609506, -0.5949722922031326, -7.914035775999381],\n",
       "    [4.194102779645786, 4.365833721036418, -6.2942558691052035],\n",
       "    [3.7595811191844635, 0.9065547432734956, -2.9007285742759876]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.842739, 4.94264, 8.379547],\n",
       "   'angles': [90.0, 101.0416, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [5.84, 459.85, 72.92],\n",
       "   'n': [21.41, 191.95, 100.63]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -5.52479,\n",
       "  'epsx': 27.8504,\n",
       "  'epsy': 25.8646,\n",
       "  'epsz': 36.1363,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 18.748000000000005,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -424.14333333333326,\n",
       "  'p-Seebeck': 373.0566666666667,\n",
       "  'n-powerfact': 52.32,\n",
       "  'p-powerfact': 177.6966666666667,\n",
       "  'ncond': 308.03333333333336,\n",
       "  'pcond': 1621.8266666666666,\n",
       "  'nkappa': 3244221300000.0,\n",
       "  'pkappa': 11359038966666.67,\n",
       "  'ehull': 0.0305,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-52783.xml target='_blank' >JVASP-52783</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '4',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.268,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-52783.zip,https://ndownloader.figshare.com/files/25211765',\n",
       "   'OPT-Bandst,JVASP-52783.zip,https://ndownloader.figshare.com/files/23967752',\n",
       "   'DFT-SCF,JVASP-52783.zip,https://ndownloader.figshare.com/files/23416418'],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-690866',\n",
       "  'search': '-Li-Mn-O-P'},\n",
       " {'jid': 'JVASP-91890',\n",
       "  'spg_number': '187',\n",
       "  'spg_symbol': 'P-6m2',\n",
       "  'formula': 'LaMg7',\n",
       "  'formation_energy_peratom': 0.01349,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.764895802718764, 7.643176e-10, 0.0],\n",
       "    [-3.38244740003043, 5.858570310543397, 0.0],\n",
       "    [-0.0, 0.0, 5.184864923725966]],\n",
       "   'coords': [[3.3824499675150813e-06, 1.952854713810019, 1.296215],\n",
       "    [-1.6405012182064247, 4.911419218049871, 1.296215],\n",
       "    [3.382456764900356, 1.8942898467596427, 1.296215],\n",
       "    [1.6405147480061608, 4.911419218050435, 1.296215],\n",
       "    [1.761900387383355, 0.9356239159944779, 3.8886449999999995],\n",
       "    [-3.3824506630433788e-06, 3.987328026579948, 3.8886449999999995],\n",
       "    [5.0029928477172625, 0.9356239159956004, 3.8886449999999995],\n",
       "    [3.3824466175500323, 3.9057152861899813, 3.8886449999999995]],\n",
       "   'elements': ['La', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'],\n",
       "   'abc': [6.7649, 6.764895, 5.18486],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': 0.69088,\n",
       "  'epsx': 265.7907,\n",
       "  'epsy': 265.7906,\n",
       "  'epsz': 146.4223,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0792,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91890.xml target='_blank' >JVASP-91890</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '187',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 2.497,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1016316',\n",
       "  'search': '-La-Mg'},\n",
       " {'jid': 'JVASP-44255',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'Co3OF5',\n",
       "  'formation_energy_peratom': -1.65659,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.65259412966114,\n",
       "     0.0213445201849134,\n",
       "     -0.0185827071030715],\n",
       "    [0.1957371886863336, 5.554052723050738, 0.0418007817877253],\n",
       "    [0.1924510177291353, 0.4459266065529329, 7.741353827450045]],\n",
       "   'coords': [[2.2794007430749654, 1.9755678256459557, 1.5137992848152182],\n",
       "    [2.42252, 0.233635, 3.861385],\n",
       "    [2.7613792569250366, 4.045752174354045, 6.250770715184781],\n",
       "    [4.831303686114493, 1.3517231058258306, 6.466738259246942],\n",
       "    [0.19409500000000002, 2.99999, 3.891575],\n",
       "    [0.20947631388550664, 4.66959689417417, 1.2978317407530577],\n",
       "    [3.5724368938903703, 4.166671334631813, 4.573085325174058],\n",
       "    [1.4683431061096315, 1.8546486653681888, 3.191484674825942],\n",
       "    [1.1795217789401353, 4.584139854337429, 3.085114663055878],\n",
       "    [1.5740366695085282, 3.563233126583706, 0.4527665394296576],\n",
       "    [1.7204883811555682, 5.722176056988511, 5.726857124890274],\n",
       "    [3.3202916188444322, 0.29914394301148906, 2.037712875109725],\n",
       "    [3.861258221059864, 1.4371801456625704, 4.67945533694412],\n",
       "    [3.9000050174293337, 3.0739739905435126, 2.0606213870377785],\n",
       "    [4.084084616176123, 5.245822886469883, 7.230466897343079],\n",
       "    [0.9566953838238759, 0.7754971135301183, 0.534103102656921],\n",
       "    [3.4667433304914717, 2.4580868734162977, 7.311803460570345],\n",
       "    [1.140774982570668, 2.9473460094564867, 5.703948612962225]],\n",
       "   'elements': ['Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.652676, 5.557655, 7.756571],\n",
       "   'angles': [86.2253, 88.7916, 87.7206],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -3.36109,\n",
       "  'epsx': 147.392,\n",
       "  'epsy': 151.2088,\n",
       "  'epsz': 114.7551,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 17.217,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 37.309999999999995,\n",
       "  'p-Seebeck': 37.01666666666667,\n",
       "  'n-powerfact': 101.51333333333332,\n",
       "  'p-powerfact': 100.40333333333332,\n",
       "  'ncond': 63913.323333333334,\n",
       "  'pcond': 64261.043333333335,\n",
       "  'nkappa': 95203805000000.05,\n",
       "  'pkappa': 95456016666666.69,\n",
       "  'ehull': 0.0442,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-44255.xml target='_blank' >JVASP-44255</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 4.78,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-44255.zip,https://ndownloader.figshare.com/files/24821894',\n",
       "   'OPT-Bandst,JVASP-44255.zip,https://ndownloader.figshare.com/files/23947496',\n",
       "   'TBMBJ,JVASP-44255.zip,https://ndownloader.figshare.com/files/23668358',\n",
       "   'DFT-SCF,JVASP-44255.zip,https://ndownloader.figshare.com/files/23377037'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-779984',\n",
       "  'search': '-Co-F-O'},\n",
       " {'jid': 'JVASP-98090',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'K2MnP2O7',\n",
       "  'formation_energy_peratom': -2.28697,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.601,\n",
       "  'atoms': {'lattice_mat': [[5.510790121658858, 0.0, 0.0],\n",
       "    [0.0, 9.296746988855896, -2.3557181637320874],\n",
       "    [0.0, 0.0164872029402642, 12.576410321365392]],\n",
       "   'coords': [[4.072795123956976, 3.4635436806850786, 9.869539573166437],\n",
       "    [4.193389876043024, 8.103673680685079, 2.4034745731664455],\n",
       "    [1.5385900080615056, 3.336637238304034, 3.1868736361609096],\n",
       "    [1.437994876043021, 5.849696319314922, 0.3511504268335558],\n",
       "    [3.9721999919384987, 5.976602761695962, 7.033816363839089],\n",
       "    [1.317400123956978, 1.2095663193149213, 7.817215426833562],\n",
       "    [1.2168049919384947, 7.993257238304038, 8.29721863616091],\n",
       "    [4.293985008061501, 1.3199827616959674, 1.9234713638390872],\n",
       "    [4.188144651216257, 6.969610948770056, 10.584938508339569],\n",
       "    [1.4327496512162579, 7.000249051229944, 4.746096491660429],\n",
       "    [4.078040348783743, 2.312990948770126, 5.474593508339552],\n",
       "    [1.3226453487837408, 2.343629051229875, -0.3642485083395513],\n",
       "    [1.4023724832680817, 0.31999006010703285, 4.483699476238523],\n",
       "    [1.5558308707279533, 8.774647142786128, -0.7197596022418284],\n",
       "    [3.954959129272047, 0.5385928572138746, 10.94044960224182],\n",
       "    [1.1995641292720465, 4.134517142786125, 6.746305397758178],\n",
       "    [4.311225870727953, 5.178722857213873, 3.4743846022418294],\n",
       "    [4.157767483268087, 4.336629939892964, 0.6266455237614781],\n",
       "    [4.1084175167319135, 8.99324993989296, 5.736990523761488],\n",
       "    [1.3530225167319183, 4.976610060107038, 9.59404447623851],\n",
       "    [3.82701651435147, 5.356083681492309, 1.8960638112688883],\n",
       "    [1.0716215143514758, 8.59728631850769, 0.8585611887311143],\n",
       "    [4.057091447219615, 0.6654016991745767, 6.915976725792894],\n",
       "    [2.548319352934959, 5.925670786484384, 9.60759688512733],\n",
       "    [1.3016964472196182, 4.007708300825425, 10.770778274207105],\n",
       "    [1.4536985527803823, 8.647838300825418, 3.304713274207109],\n",
       "    [1.683773485648524, 3.9571563185076912, 8.3246261887311],\n",
       "    [2.2133747913769612, 3.274038162447965, 6.006016660477432],\n",
       "    [2.9777635955454853, 8.191246363276594, -0.725647288002397],\n",
       "    [3.2974152086230335, 6.03920183755203, 4.214673339522569],\n",
       "    [2.533026404454518, 1.1219936367234042, 10.946337288002404],\n",
       "    [0.017793757549366955, 5.66028797825466, 9.295273052526332],\n",
       "    [4.255916421649084, 3.682747532708486, 3.774373074735066],\n",
       "    [5.288421404454515, 3.5511163632765936, 6.740417711997595],\n",
       "    [1.2548735783509204, 5.630492467291509, 6.446316925264933],\n",
       "    [0.5420202086230393, 7.914168162447969, -1.4600483395225725],\n",
       "    [4.43916848564853, 0.7159536814923114, 9.362128811268898],\n",
       "    [-0.017793757549367507, 3.652952021745341, 0.9254169474736688],\n",
       "    [4.010268578350916, 8.33936753270849, 8.884718074735066],\n",
       "    [4.209093552780385, 5.30553169917458, -0.5500882742071104],\n",
       "    [1.5005214216490776, 0.973872467291516, 1.3359719252649327],\n",
       "    [0.22236859554548247, 5.7621236367234046, 3.480272288002396],\n",
       "    [2.962470647065041, 3.3875599167656354, 0.6130954705926678],\n",
       "    [0.20707564706503842, 1.2690507864843859, 4.497251885127321],\n",
       "    [2.773188757549368, 8.30957202174534, 6.0357619474736675],\n",
       "    [5.30371435293496, 8.044189213515617, 5.7234381148726685],\n",
       "    [2.737601242450633, 1.0036679782546598, 4.184928052526329],\n",
       "    [4.968769791376967, 1.3990718375520323, 11.680738339522568]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.51079, 9.590567, 12.576421],\n",
       "   'angles': [104.1439, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 15,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.08299,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 18.96,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '74600',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98090.xml target='_blank' >JVASP-98090</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.165,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 48,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-566784',\n",
       "  'search': '-K-Mn-O-P'},\n",
       " {'jid': 'JVASP-91848',\n",
       "  'spg_number': '65',\n",
       "  'spg_symbol': 'Cmmm',\n",
       "  'formula': 'LaFe5H2',\n",
       "  'formation_energy_peratom': -0.04638,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.110215016104089, 0.0, 0.0],\n",
       "    [0.0, 4.492237287475572, -2.577783331254493],\n",
       "    [0.0, -0.0083867177728332, 5.188528559961789]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.05511, -0.004195, 2.594265],\n",
       "    [2.05511, 2.2419249999999997, 1.305375],\n",
       "    [0.0, 1.5121255395336504, 2.6351459912478155],\n",
       "    [0.0, 2.9717244604663495, -0.024395991247816006],\n",
       "    [2.05511, 2.24612, -1.28889],\n",
       "    [2.05511, 3.8815476457201448, 1.5611317025081775],\n",
       "    [2.05511, 0.6023023542798553, 1.0496182974918222]],\n",
       "   'elements': ['La', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'H', 'H'],\n",
       "   'abc': [4.11022, 5.179302, 5.188537],\n",
       "   'angles': [119.9411, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.07219,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 11.114,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '160916',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2243,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91848.xml target='_blank' >JVASP-91848</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '65',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 7.289,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-24813',\n",
       "  'search': '-Fe-H-La'},\n",
       " {'jid': 'JVASP-48310',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'FeP3O9',\n",
       "  'formation_energy_peratom': -1.97129,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.992,\n",
       "  'atoms': {'lattice_mat': [[6.93041047578813,\n",
       "     0.1159803544388878,\n",
       "     -0.4159487739984009],\n",
       "    [1.7964219641355628, 7.065653420483566, -0.2411606921463912],\n",
       "    [0.2912840884099762, 0.5092553514622794, 6.498692500236097]],\n",
       "   'coords': [[4.48005821757987, 1.1104866743357196, 0.6634650929572444],\n",
       "    [4.5380517824201325, 6.58040332566428, 5.178114907042759],\n",
       "    [2.7950874301496698, 3.9233313922548483, 0.6061966946993417],\n",
       "    [7.729098189962372, 5.635454782255218, 1.6346094573740708],\n",
       "    [4.81642676737707, 5.6929365449709195, 1.9120155623499677],\n",
       "    [4.201683232622924, 1.99795345502908, 3.929564437650036],\n",
       "    [1.2890118100376249, 2.055435217744783, 4.206970542625931],\n",
       "    [6.223022569850334, 3.767558607745151, 5.235383305300655],\n",
       "    [1.4950782357804988, 0.9623194201491937, 5.255639006937054],\n",
       "    [4.303525381839493, 1.0641945357134575, 5.138454275548833],\n",
       "    [7.638110443766181, 3.4543920187515367, 4.620078915168547],\n",
       "    [5.158977890454114, 3.2490867859909005, 4.130614581629512],\n",
       "    [2.772124587266919, 2.6816594924223534, 3.9063677109839507],\n",
       "    [4.513987500198754, 6.3147515545534025, 3.2373174468545454],\n",
       "    [1.5528363990875358, 5.76235659566692, 3.2791544145062597],\n",
       "    [0.5348636009124605, 1.8125534043330795, 2.978375585493739],\n",
       "    [1.3799995562338199, 4.236497981248464, 1.2215010848314578],\n",
       "    [6.245985412733082, 5.009230507577655, 1.935212289016044],\n",
       "    [3.859132109545882, 4.441803214009094, 1.7109654183704817],\n",
       "    [6.073690981821686, 5.251709947813286, 5.347820520010892],\n",
       "    [4.714584618160507, 6.6266954642865405, 0.7031257244511601],\n",
       "    [7.523031764219501, 6.7285705798508015, 0.5859409930629463],\n",
       "    [2.9444190181783134, 2.439180052186707, 0.4937594799891085],\n",
       "    [5.718690031219659, 2.4424177647624297, -0.008333435938262568],\n",
       "    [4.504122499801245, 1.376138445446595, 2.604262553145458],\n",
       "    [3.299419968780341, 5.248472235237569, 5.849913435938259]],\n",
       "   'elements': ['Fe',\n",
       "    'Fe',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.94385, 7.294429, 6.525118],\n",
       "   'angles': [86.9237, 90.7908, 74.6951],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 10.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [11.4, 6.2, 8.63],\n",
       "   'n': [463.66, 136.3, 25.32]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -5.45773,\n",
       "  'epsx': 6.3969,\n",
       "  'epsy': 19.1362,\n",
       "  'epsz': 12.6293,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 9.563999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -436.74,\n",
       "  'p-Seebeck': 284.59999999999997,\n",
       "  'n-powerfact': 48.550000000000004,\n",
       "  'p-powerfact': 549.3033333333333,\n",
       "  'ncond': 290.00666666666666,\n",
       "  'pcond': 6442.743333333335,\n",
       "  'nkappa': 3146067373333.3335,\n",
       "  'pkappa': 34312381333333.324,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48310.xml target='_blank' >JVASP-48310</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 3.056,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48310.zip,https://ndownloader.figshare.com/files/24826964',\n",
       "   'OPT-Bandst,JVASP-48310.zip,https://ndownloader.figshare.com/files/23943398',\n",
       "   'DFT-SCF,JVASP-48310.zip,https://ndownloader.figshare.com/files/23431307'],\n",
       "  'nat': 26,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763780',\n",
       "  'search': '-Fe-O-P'},\n",
       " {'jid': 'JVASP-91794',\n",
       "  'spg_number': '71',\n",
       "  'spg_symbol': 'Immm',\n",
       "  'formula': 'Sc3RhC4',\n",
       "  'formation_energy_peratom': -0.59624,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.3918696020221466, 0.0, 9.735584e-10],\n",
       "    [0.0, 4.484979667889351, -0.0],\n",
       "    [-1.6959357947442095, -2.2424898339446755, 6.133657646765897]],\n",
       "   'coords': [[1.695935, 2.24249, 0.0],\n",
       "    [-1.4152659469551403e-06, 2.2424922424900107, 3.8166098701706197],\n",
       "    [1.695931415265947, -2.2424900104228686e-06, 2.3170501298293797],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.6959295938938554, -0.7160698232122978, 4.551385571178443],\n",
       "    [4.0610614424309143e-07, 2.958559823212297, 1.5822744288215582],\n",
       "    [4.0610614424309143e-07, 1.5264201767877028, 1.5822744288215582],\n",
       "    [1.6959295938938554, 0.7160698232122961, 4.551385571178443]],\n",
       "   'elements': ['Sc', 'Sc', 'Sc', 'Rh', 'C', 'C', 'C', 'C'],\n",
       "   'abc': [3.39187, 4.48498, 6.747352],\n",
       "   'angles': [109.4115, 104.5574, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 950,\n",
       "  'optb88vdw_total_energy': -6.39205,\n",
       "  'epsx': 23.0328,\n",
       "  'epsy': 54.7477,\n",
       "  'epsz': 36.4669,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0117,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91794.xml target='_blank' >JVASP-91794</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '71',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.086,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078784',\n",
       "  'search': '-C-Rh-Sc'},\n",
       " {'jid': 'JVASP-42804',\n",
       "  'spg_number': '5',\n",
       "  'spg_symbol': 'C2',\n",
       "  'formula': 'V4O3F9',\n",
       "  'formation_energy_peratom': -2.89723,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-5.11010071383826, 0.0, 0.0],\n",
       "    [-2.55505035691913, -4.64380120766146, -0.009847524835785],\n",
       "    [0.0, -2.7677570811080567, 8.37902943351462]],\n",
       "   'coords': [[-5.010779598279087, -3.148751338878895, 2.0815985788151044],\n",
       "    [-5.010774488179062, -5.892768661121105, 4.187898921184896],\n",
       "    [-2.685168375944232, -4.433000315989688, 6.252104234777981],\n",
       "    [-2.6851683759441958, -4.608519684010312, 0.0173932652220189],\n",
       "    [-4.659188870590669, -4.52076, 3.13474875],\n",
       "    [-4.018355845484644, -3.749379704505909, 0.6945176200704869],\n",
       "    [-4.018350735384655, -5.292140295494091, 5.574979879929516],\n",
       "    [-6.645746753974782, -5.0428972901513145, 4.801117540405207],\n",
       "    [-6.645746753974814, -3.998622709848685, 1.46837995959479],\n",
       "    [-5.638740368200932, -1.5701461737636129, 1.0240996418104626],\n",
       "    [-3.5876764075600236, -2.035494836299101, 2.7259339943107608],\n",
       "    [-3.5751313444083763, -3.7129590538339183, 7.796468075173878],\n",
       "    [-3.0836903682009345, -2.8275738262363865, 5.255247858189536],\n",
       "    [-2.0039688518051335, -5.90464, 7.32426375],\n",
       "    [-1.0200864545084003, -3.452520946166083, 6.8619094248261225],\n",
       "    [-1.0326264075600249, -2.362225163700899, 3.5534135056892393]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.1101, 5.300307, 8.824321],\n",
       "   'angles': [74.1549, 90.0, 61.1802],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 5.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -4.83796,\n",
       "  'epsx': 73.2895,\n",
       "  'epsy': 83.7047,\n",
       "  'epsz': 106.2083,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 4.7330000000000005,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 5.16675,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 716.44271546,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 686.37003902,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 30.07267644,\n",
       "  'max_ir_mode': 6.59,\n",
       "  'min_ir_mode': 0.01,\n",
       "  'n-Seebeck': 79.03666666666666,\n",
       "  'p-Seebeck': 77.09666666666668,\n",
       "  'n-powerfact': 661.5066666666668,\n",
       "  'p-powerfact': 652.8299999999999,\n",
       "  'ncond': 93841.39333333336,\n",
       "  'pcond': 96090.15666666666,\n",
       "  'nkappa': 147506696666666.7,\n",
       "  'pkappa': 150462290000000.0,\n",
       "  'ehull': 0.0062,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42804.xml target='_blank' >JVASP-42804</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '5',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.528,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-42804.zip,https://ndownloader.figshare.com/files/22954898',\n",
       "   'OPT-LOPTICS,JVASP-42804.zip,https://ndownloader.figshare.com/files/24810974',\n",
       "   'OPT-Bandst,JVASP-42804.zip,https://ndownloader.figshare.com/files/23939927',\n",
       "   'TBMBJ,JVASP-42804.zip,https://ndownloader.figshare.com/files/23672054',\n",
       "   'DFT-SCF,JVASP-42804.zip,https://ndownloader.figshare.com/files/23368349'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-853156',\n",
       "  'search': '-F-O-V'},\n",
       " {'jid': 'JVASP-86845',\n",
       "  'spg_number': '6',\n",
       "  'spg_symbol': 'Pm',\n",
       "  'formula': 'NaLi5N2',\n",
       "  'formation_energy_peratom': -0.39393,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.683,\n",
       "  'atoms': {'lattice_mat': [[3.5901111032581614, 0.0, 0.0],\n",
       "    [0.0, 3.7575561943044424, -0.5568287256085348],\n",
       "    [0.0, -0.7858453998371752, 7.3912259623296235]],\n",
       "   'coords': [[1.795055, 2.1027093084414767, 6.076757510216787],\n",
       "    [0.0, -0.023488496009263282, 4.72445232954288],\n",
       "    [1.795055, 3.305145925510855, 1.288356044937479],\n",
       "    [1.795055, 1.7365386704069985, 3.662996525254612],\n",
       "    [0.0, 1.5538999914229714, 2.4015438622446466],\n",
       "    [0.0, 1.2348089709553864, 0.3420603885270666],\n",
       "    [1.795055, 1.3772970528450281, 1.2382931635243104],\n",
       "    [0.0, 1.8452547588665416, 4.3777400725822835]],\n",
       "   'elements': ['Na', 'Li', 'Li', 'Li', 'Li', 'Li', 'N', 'N'],\n",
       "   'abc': [3.59011, 3.798594, 7.432889],\n",
       "   'angles': [104.4983, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -2.56951,\n",
       "  'epsx': 5.7714,\n",
       "  'epsy': 6.2681,\n",
       "  'epsz': 7.9705,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 25.803,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '92314',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1013,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Na',\n",
       "    'b',\n",
       "    '-10.008',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '16.249',\n",
       "    '-0.442',\n",
       "    '0.0',\n",
       "    '-0.442',\n",
       "    '-6.241'],\n",
       "   ['Li',\n",
       "    'a',\n",
       "    '2.246',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-4.645',\n",
       "    '0.001',\n",
       "    '0.0',\n",
       "    '0.001',\n",
       "    '2.399'],\n",
       "   ['Li',\n",
       "    'b',\n",
       "    '2.194',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-4.761',\n",
       "    '-0.001',\n",
       "    '0.0',\n",
       "    '-0.001',\n",
       "    '2.567'],\n",
       "   ['N',\n",
       "    'b',\n",
       "    '-17.612',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-5.205',\n",
       "    '-0.236',\n",
       "    '-0.0',\n",
       "    '-0.236',\n",
       "    '22.817'],\n",
       "   ['N',\n",
       "    'a',\n",
       "    '-25.803',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '5.0',\n",
       "    '0.086',\n",
       "    '0.0',\n",
       "    '0.086',\n",
       "    '20.804']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86845.xml target='_blank' >JVASP-86845</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '6',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 1.45,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86845.zip,https://ndownloader.figshare.com/files/25256318',\n",
       "   'OPT-Bandst,JVASP-86845.zip,https://ndownloader.figshare.com/files/24010730',\n",
       "   'DFT-SCF,JVASP-86845.zip,https://ndownloader.figshare.com/files/23568488'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-569525',\n",
       "  'search': '-Li-N-Na'},\n",
       " {'jid': 'JVASP-97500',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'CoIN2O2',\n",
       "  'formation_energy_peratom': -0.19644,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.275,\n",
       "  'atoms': {'lattice_mat': [[3.8231338005011324, 0.0, 0.0],\n",
       "    [-0.0, 10.36561188970974, 0.0],\n",
       "    [0.0, 0.0, 12.39323000689414]],\n",
       "   'coords': [[2.8673475, 5.816369731540937, 3.5428175208200665],\n",
       "    [0.9557825, 4.5492402684590605, 8.850412479179925],\n",
       "    [2.8673475, 0.6335647315409394, 2.6537974791799255],\n",
       "    [0.9557825, 9.732045268459062, 9.739432520820078],\n",
       "    [0.9557825, 9.422118757883146, 1.8708430061922445],\n",
       "    [2.8673475, 0.9434912421168578, 10.522386993807757],\n",
       "    [0.9557825, 4.239313757883139, 4.325771993807751],\n",
       "    [2.8673475, 6.126296242116854, 8.067458006192245],\n",
       "    [2.8673475, 5.917034919812478, 1.8968321633446024],\n",
       "    [2.8673475, 1.984007020761893, 1.7081035593648852],\n",
       "    [0.9557825, 4.448575080187518, 10.496397836655389],\n",
       "    [2.8673475, 0.7342299198124793, 4.299782836655399],\n",
       "    [2.8673475, 7.166812020761886, 4.488511440635116],\n",
       "    [0.9557825, 3.1987979792381016, 7.9047185593648885],\n",
       "    [0.9557825, 9.631380080187522, 8.093447163344612],\n",
       "    [0.9557825, 8.381602979238115, 10.685126440635113],\n",
       "    [0.9557825, 4.205551375150483, 11.644497359591181],\n",
       "    [2.8673475, 3.0331030836238915, 1.1842291391806694],\n",
       "    [0.9557825, 2.1497019163761077, 7.380844139180668],\n",
       "    [2.8673475, 8.215908083623889, 5.01238586081933],\n",
       "    [0.9557825, 9.388356375150487, 6.94534764040882],\n",
       "    [0.9557825, 7.332506916376111, 11.209000860819334],\n",
       "    [2.8673475, 6.160058624849514, 0.7487326404088154],\n",
       "    [2.8673475, 0.9772536248495202, 5.447882359591183]],\n",
       "   'elements': ['Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [3.82313, 10.36561, 12.39323],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.21064,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '15286',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.3422,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '1D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97500.xml target='_blank' >JVASP-97500</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.325,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-617167',\n",
       "  'search': '-Co-I-N-O'},\n",
       " {'jid': 'JVASP-52477',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'Na2TiO3',\n",
       "  'formation_energy_peratom': -2.63322,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.235,\n",
       "  'atoms': {'lattice_mat': [[5.343771579767017,\n",
       "     3.1726511e-09,\n",
       "     -0.0131291254249863],\n",
       "    [-2.671886283842934, 4.629716339129749, 0.0065655448151941],\n",
       "    [-1.8105242224226992, -1.38194583e-08, 10.783011430070788]],\n",
       "   'coords': [[-2.312263786424934, 3.8997743598055283, 5.391893230991097],\n",
       "    [-1.335945, 2.31486, 0.003285],\n",
       "    [-0.45263352258212947, 0.7876955716326337, 2.69575335726351],\n",
       "    [1.4070007068453785, 3.899774359804814, -0.00037982076934624264],\n",
       "    [0.4306800000000002, 2.31486, 5.388225],\n",
       "    [-0.5456407068453761, 0.7299456401951867, 10.776829820769343],\n",
       "    [1.3139935225821289, 3.842024428367366, 8.080696642736491],\n",
       "    [3.1736237864249324, 0.7299456401944728, 5.384556769008901],\n",
       "    [1.3139915089560958, 0.7584969698008092, 8.080693325721334],\n",
       "    [2.219252498778881, 2.315988705014564, 2.689190001223884],\n",
       "    [-1.3578924987788807, 2.3137312949854345, 8.087259998776116],\n",
       "    [-0.4526315089560957, 3.871223030199191, 2.695756674278667],\n",
       "    [2.878682587310592, 0.794003735594905, 1.5876457806484296],\n",
       "    [-2.1198977647990693, 3.684329229591894, 1.5878908523329125],\n",
       "    [-2.017322587310591, 3.835716264405095, 9.188804219351564],\n",
       "    [-1.458444482772929, 2.5361740321786534, 3.7929901727248607],\n",
       "    [-0.6984656976708014, 3.835716264398116, 6.985719065628937],\n",
       "    [-0.3532698067985704, 0.9453907704029781, 6.972827894318711],\n",
       "    [0.308180995258907, 2.0935459678261163, 9.177929694703911],\n",
       "    [0.5531790047410933, 2.536174032173884, 1.5985203052960886],\n",
       "    [1.2146298067985686, 3.684329229597023, 3.8036221056812876],\n",
       "    [1.5598256976707994, 0.7940037356018825, 3.7907309343710582],\n",
       "    [2.319804482772931, 2.0935459678213446, 6.98345982727514],\n",
       "    [2.981257764799069, 0.9453907704081042, 9.18855914766709]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Ti',\n",
       "    'Ti',\n",
       "    'Ti',\n",
       "    'Ti',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.343786, 5.345404, 10.933951],\n",
       "   'angles': [85.1826, 99.6721, 119.9901],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 0.46,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [4.28, 3.96, 8.26],\n",
       "   'n': [18.6, 12.36, 110.15]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.77294,\n",
       "  'epsx': 5.0004,\n",
       "  'epsy': 5.0268,\n",
       "  'epsz': 4.349,\n",
       "  'mepsx': 4.1042,\n",
       "  'mepsy': 4.1221,\n",
       "  'mepsz': 3.5298,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -519.6533333333333,\n",
       "  'p-Seebeck': 465.48333333333335,\n",
       "  'n-powerfact': 258.90000000000003,\n",
       "  'p-powerfact': 1190.1066666666666,\n",
       "  'ncond': 917.8766666666667,\n",
       "  'pcond': 5301.596666666667,\n",
       "  'nkappa': 16185583933333.328,\n",
       "  'pkappa': 74259704333333.33,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-52477.xml target='_blank' >JVASP-52477</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.533,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-52477.zip,https://ndownloader.figshare.com/files/25211489',\n",
       "   'OPT-Bandst,JVASP-52477.zip,https://ndownloader.figshare.com/files/23966888',\n",
       "   'TBMBJ,JVASP-52477.zip,https://ndownloader.figshare.com/files/23665868',\n",
       "   'DFT-SCF,JVASP-52477.zip,https://ndownloader.figshare.com/files/23416112'],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 3.732,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-752423',\n",
       "  'search': '-Na-O-Ti'},\n",
       " {'jid': 'JVASP-15431',\n",
       "  'spg_number': '71',\n",
       "  'spg_symbol': 'Immm',\n",
       "  'formula': 'Li2CuO2',\n",
       "  'formation_energy_peratom': -1.55369,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.790143252692178,\n",
       "     -2.680152e-10,\n",
       "     -0.7924584119260838],\n",
       "    [-0.3632942528388551, 3.4105018119095423, -1.279112000640444],\n",
       "    [-0.0301420650269099, -0.0166743639053698, 5.20196928655509]],\n",
       "   'coords': [[1.891503832168281, 0.7084246580384804, 1.3516510819489298],\n",
       "    [0.505206167831719, 2.685405341961519, 1.778748918051071],\n",
       "    [-0.181645, 1.70525, -0.639555],\n",
       "    [1.5553659619318094, 2.193209088038345, 0.16814246167381158],\n",
       "    [0.8413440380681905, 1.2006209119616564, 2.9622575383261887]],\n",
       "   'elements': ['Li', 'Li', 'Cu', 'O', 'O'],\n",
       "   'abc': [2.900495, 3.660548, 5.202084],\n",
       "   'angles': [110.5995, 106.1876, 89.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 18.01,\n",
       "  'magmom_oszicar': 0.936,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[247.0, 33.6, 79.3, 0.0, 0.0, -0.0],\n",
       "   [33.6, 135.8, 54.1, 0.0, -0.0, 0.0],\n",
       "   [79.3, 54.1, 173.8, 0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 36.2, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 20.6, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 0.0, 59.8]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1200,\n",
       "  'optb88vdw_total_energy': -3.09396,\n",
       "  'epsx': 5.8713,\n",
       "  'epsy': 3.8751,\n",
       "  'epsz': 5.2225,\n",
       "  'mepsx': 5.0119,\n",
       "  'mepsy': 3.3424,\n",
       "  'mepsz': 4.5457,\n",
       "  'modes': [-0.18,\n",
       "   -0.16,\n",
       "   0.05,\n",
       "   87.55,\n",
       "   128.41,\n",
       "   129.15,\n",
       "   171.72,\n",
       "   179.9,\n",
       "   230.66,\n",
       "   277.66,\n",
       "   307.33,\n",
       "   331.28,\n",
       "   352.23,\n",
       "   358.38,\n",
       "   367.58,\n",
       "   369.05,\n",
       "   376.35,\n",
       "   393.24,\n",
       "   398.92,\n",
       "   414.0,\n",
       "   450.07,\n",
       "   452.17,\n",
       "   455.21,\n",
       "   466.96,\n",
       "   522.51,\n",
       "   527.47,\n",
       "   529.3,\n",
       "   532.87,\n",
       "   632.68,\n",
       "   635.41],\n",
       "  'magmom_outcar': 0.893,\n",
       "  'max_efg': 42.349,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '47106,67204,67205,25001,67150,67151,202996',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -40.196666666666665,\n",
       "  'p-Seebeck': -29.463333333333335,\n",
       "  'n-powerfact': 299.80333333333334,\n",
       "  'p-powerfact': 319.81333333333333,\n",
       "  'ncond': 157407.85,\n",
       "  'pcond': 156420.6,\n",
       "  'nkappa': 382741255666666.5,\n",
       "  'pkappa': 381566662666666.8,\n",
       "  'ehull': 0.0162,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'j',\n",
       "    '0.81',\n",
       "    '0.149',\n",
       "    '-0.184',\n",
       "    '0.149',\n",
       "    '-1.024',\n",
       "    '0.524',\n",
       "    '-0.184',\n",
       "    '0.524',\n",
       "    '0.214'],\n",
       "   ['O',\n",
       "    'i',\n",
       "    '32.359',\n",
       "    '6.328',\n",
       "    '-6.911',\n",
       "    '6.328',\n",
       "    '-42.349',\n",
       "    '22.281',\n",
       "    '-6.911',\n",
       "    '22.281',\n",
       "    '9.99'],\n",
       "   ['Cu',\n",
       "    'd',\n",
       "    '1.19',\n",
       "    '0.501',\n",
       "    '0.062',\n",
       "    '0.501',\n",
       "    '-2.59',\n",
       "    '1.771',\n",
       "    '0.062',\n",
       "    '1.771',\n",
       "    '1.399']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15431.xml target='_blank' >JVASP-15431</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '71',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.682,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['FD-ELAST,JVASP-15431.zip,https://ndownloader.figshare.com/files/22987073',\n",
       "   'OPT-LOPTICS,JVASP-15431.zip,https://ndownloader.figshare.com/files/24250010',\n",
       "   'OPT-Bandst,JVASP-15431.zip,https://ndownloader.figshare.com/files/23811701',\n",
       "   'TBMBJ,JVASP-15431.zip,https://ndownloader.figshare.com/files/23607326',\n",
       "   'DFT-SCF,JVASP-15431.zip,https://ndownloader.figshare.com/files/23261009'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 98.96,\n",
       "  'shear_modulus_gv': 49.29,\n",
       "  'mbj_bandgap': 0.563,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-4711',\n",
       "  'search': '-Cu-Li-O'},\n",
       " {'jid': 'JVASP-48462',\n",
       "  'spg_number': '123',\n",
       "  'spg_symbol': 'P4/mmm',\n",
       "  'formula': 'Li3CoOF3',\n",
       "  'formation_energy_peratom': -2.49145,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.851156779425013, 0.0, -0.0],\n",
       "    [0.0, 2.851156779425013, 0.0],\n",
       "    [-0.0, 0.0, 8.481818536424752]],\n",
       "   'coords': [[0.0, 0.0, 2.050813906901534],\n",
       "    [0.0, 0.0, 6.431006093098467],\n",
       "    [1.42558, 1.42558, 0.0],\n",
       "    [1.42558, 1.42558, 4.24091],\n",
       "    [0.0, 0.0, 4.24091],\n",
       "    [1.42558, 1.42558, 1.9913994919915792],\n",
       "    [1.42558, 1.42558, 6.490420508008425],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Li', 'Li', 'Li', 'Co', 'O', 'F', 'F', 'F'],\n",
       "   'abc': [2.85116, 2.85116, 8.48182],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.591,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.05], 'n': [0.0, 0.0, 0.05]},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -3.71171,\n",
       "  'epsx': 33.3553,\n",
       "  'epsy': 33.3553,\n",
       "  'epsz': 2.7787,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.5349999999999997,\n",
       "  'max_efg': 56.829,\n",
       "  'avg_elec_mass': 0.016666666666666666,\n",
       "  'avg_hole_mass': 0.016666666666666666,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 14.843333333333334,\n",
       "  'p-Seebeck': 14.39,\n",
       "  'n-powerfact': 915.8166666666667,\n",
       "  'p-powerfact': 916.8633333333333,\n",
       "  'ncond': 1125776.56,\n",
       "  'pcond': 1136213.4566666668,\n",
       "  'nkappa': 1684285271394333.2,\n",
       "  'pkappa': 1691452391578333.2,\n",
       "  'ehull': 0.1443,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'g',\n",
       "    '0.123',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.123',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.245'],\n",
       "   ['Li',\n",
       "    'c',\n",
       "    '-0.106',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.106',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.211'],\n",
       "   ['Co',\n",
       "    'd',\n",
       "    '1.804',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '1.804',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-3.607'],\n",
       "   ['O',\n",
       "    'b',\n",
       "    '28.414',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '28.414',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-56.829'],\n",
       "   ['F',\n",
       "    'h',\n",
       "    '-11.115',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-11.115',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '22.23'],\n",
       "   ['F',\n",
       "    'a',\n",
       "    '-0.444',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.444',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.887']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48462.xml target='_blank' >JVASP-48462</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '123',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 3.679,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48462.zip,https://ndownloader.figshare.com/files/24827741',\n",
       "   'OPT-Bandst,JVASP-48462.zip,https://ndownloader.figshare.com/files/23944001',\n",
       "   'DFT-SCF,JVASP-48462.zip,https://ndownloader.figshare.com/files/23419556'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764050',\n",
       "  'search': '-Co-F-Li-O'},\n",
       " {'jid': 'JVASP-91939',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'TiCo3',\n",
       "  'formation_energy_peratom': -0.26241,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -4.069029563373083],\n",
       "    [-2.5465092161289618, -4.410606354010495, 0.0],\n",
       "    [-2.5467485417682623, 4.410744631597088, 0.0]],\n",
       "   'coords': [[-2.546823638364915, -1.4699834534607765, -3.0517724999999998],\n",
       "    [-2.546436361635084, 1.4701134534607763, -1.0172575],\n",
       "    [-1.2302715130313817, 0.710336586283187, -3.0517724999999998],\n",
       "    [-2.546818495459112, 2.9903293944667495, -3.0517724999999998],\n",
       "    [-3.8629908586244817, 0.710596936840141, -3.0517724999999998],\n",
       "    [-3.86298848696862, -0.7102065862831873, -1.0172575],\n",
       "    [-2.5464415045408875, -2.990199394466749, -1.0172575],\n",
       "    [-1.2302691413755176, -0.710466936840141, -1.0172575]],\n",
       "   'elements': ['Ti', 'Ti', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'],\n",
       "   'abc': [4.06903, 5.092955, 5.093188],\n",
       "   'angles': [119.9976, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.81631,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0284,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91939.xml target='_blank' >JVASP-91939</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 8.163,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079863',\n",
       "  'search': '-Co-Ti'},\n",
       " {'jid': 'JVASP-14740',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'C',\n",
       "  'formation_energy_peratom': 0.0,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.2325154360072232, -2.1347788075793486, -0.0],\n",
       "    [1.2325154360072232, 2.1347788075793486, 0.0],\n",
       "    [0.0, 0.0, 6.696678219485214]],\n",
       "   'coords': [[0.0, 0.0, 1.67417],\n",
       "    [0.0, 0.0, 5.02251],\n",
       "    [1.23252, 0.7115947565199863, 1.67417],\n",
       "    [1.23252, -0.7115947565199864, 5.02251]],\n",
       "   'elements': ['C', 'C', 'C', 'C'],\n",
       "   'abc': [2.465034, 2.465034, 6.69668],\n",
       "   'angles': [90.0, 90.0, 119.9998],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 3.03,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -8.02829,\n",
       "  'epsx': 59.3627,\n",
       "  'epsy': 59.3627,\n",
       "  'epsz': 3.6924,\n",
       "  'mepsx': 5.6349,\n",
       "  'mepsy': 5.635,\n",
       "  'mepsz': 2.6181,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 34.035,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '31170,617290,53781,52230,76767',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -109.88333333333333,\n",
       "  'p-Seebeck': 117.49666666666667,\n",
       "  'n-powerfact': 1812.2,\n",
       "  'p-powerfact': 1424.2566666666664,\n",
       "  'ncond': 248261.99666666667,\n",
       "  'pcond': 204732.59999999998,\n",
       "  'nkappa': 536435310666666.7,\n",
       "  'pkappa': 526457614999999.8,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['C',\n",
       "    'b',\n",
       "    '-17.017',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-17.017',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '34.035'],\n",
       "   ['C',\n",
       "    'c',\n",
       "    '-16.008',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-16.008',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '32.016']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14740.xml target='_blank' >JVASP-14740</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 2.264,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-14740.zip,https://ndownloader.figshare.com/files/24248561',\n",
       "   'OPT-Bandst,JVASP-14740.zip,https://ndownloader.figshare.com/files/23786453',\n",
       "   'TBMBJ,JVASP-14740.zip,https://ndownloader.figshare.com/files/23609669',\n",
       "   'DFT-SCF,JVASP-14740.zip,https://ndownloader.figshare.com/files/23219231'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 3.17,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-48',\n",
       "  'search': '-C'},\n",
       " {'jid': 'JVASP-47623',\n",
       "  'spg_number': '95',\n",
       "  'spg_symbol': 'P4_322',\n",
       "  'formula': 'LiFeCoO4',\n",
       "  'formation_energy_peratom': -1.49471,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.688591376454697, -0.0, -0.0],\n",
       "    [0.0, 5.688591376454697, 0.0],\n",
       "    [0.0, 0.0, 8.095630099188316]],\n",
       "   'coords': [[0.0, 1.3747054663885903, 0.0],\n",
       "    [0.0, 4.313884533611411, 4.047815],\n",
       "    [1.3747054663885903, 0.0, 2.0239075],\n",
       "    [4.313884533611411, 0.0, 6.0717225],\n",
       "    [1.43499995577225, 1.43499995577225, 5.05976875],\n",
       "    [1.43499995577225, 4.2535900442277494, 7.08367625],\n",
       "    [4.2535900442277494, 1.43499995577225, 3.03586125],\n",
       "    [4.2535900442277494, 4.2535900442277494, 1.01195375],\n",
       "    [4.305275728248176, 2.844295, 6.0717225],\n",
       "    [2.844295, 4.305275728248176, 4.047815],\n",
       "    [2.844295, 1.383314271751823, 0.0],\n",
       "    [1.383314271751823, 2.844295, 2.0239075],\n",
       "    [4.163018849641881, 5.601991087521518, 4.005566565365692],\n",
       "    [4.163018849641881, 0.08659891247848195, 0.04224843463430713],\n",
       "    [4.184647226849583, 2.7712442806672897, 7.9635832757472285],\n",
       "    [4.184647226849583, 2.9173457193327104, 4.179861724252771],\n",
       "    [2.9173457193327104, 4.184647226849583, 5.9396757757472285],\n",
       "    [2.9173457193327104, 1.5039427731504198, 6.203769224252771],\n",
       "    [2.7712442806672897, 4.184647226849583, 2.1559542242527714],\n",
       "    [0.08659891247848195, 4.163018849641881, 1.9816590653656938],\n",
       "    [1.5039427731504198, 2.9173457193327104, 3.9157682757472285],\n",
       "    [1.5039427731504198, 2.7712442806672897, 0.13204672425277084],\n",
       "    [1.5255711503581164, 5.601991087521518, 4.090063434634305],\n",
       "    [1.5255711503581164, 0.08659891247848195, 8.053381565365694],\n",
       "    [5.601991087521518, 1.5255711503581164, 6.029474065365695],\n",
       "    [0.08659891247848195, 1.5255711503581164, 2.066155934634308],\n",
       "    [2.7712442806672897, 1.5039427731504198, 1.8918607757472292],\n",
       "    [5.601991087521518, 4.163018849641881, 6.113970934634305]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.68859, 5.68859, 8.09563],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -4.7374,\n",
       "  'epsx': 144.4447,\n",
       "  'epsy': 144.4447,\n",
       "  'epsz': 132.2899,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 14.964000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 8.356666666666667,\n",
       "  'p-Seebeck': 9.309999999999999,\n",
       "  'n-powerfact': 52.843333333333334,\n",
       "  'p-powerfact': 54.34,\n",
       "  'ncond': 84338.14333333333,\n",
       "  'pcond': 84595.27333333333,\n",
       "  'nkappa': 151048080000000.0,\n",
       "  'pkappa': 151056793333333.34,\n",
       "  'ehull': 0.1197,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-47623.xml target='_blank' >JVASP-47623</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '95',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.709,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-47623.zip,https://ndownloader.figshare.com/files/24824828',\n",
       "   'OPT-Bandst,JVASP-47623.zip,https://ndownloader.figshare.com/files/23941091',\n",
       "   'DFT-SCF,JVASP-47623.zip,https://ndownloader.figshare.com/files/23429483'],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-761785',\n",
       "  'search': '-Co-Fe-Li-O'},\n",
       " {'jid': 'JVASP-85447',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'BaNiF6',\n",
       "  'formation_energy_peratom': -2.59956,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.281,\n",
       "  'atoms': {'lattice_mat': [[4.805402478942775,\n",
       "     -0.031670040592738,\n",
       "     -0.7046117225337158],\n",
       "    [-0.8109139090619273, 4.736592976368952, -0.7046117198063597],\n",
       "    [-0.0268875979713347, -0.0316700362372624, 4.8567116316447585]],\n",
       "   'coords': [[1.9838, 2.3366249999999997, 1.7237449999999999],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.9261713958752993, 3.446598450863834, -0.6751806636386471],\n",
       "    [3.443128602466121, 0.3025633881157583, 2.9917722867360514],\n",
       "    [0.5244713975338773, 4.370686611884242, 0.45571771326394844],\n",
       "    [1.0414286041247005, 1.2266515491361663, 4.122670663638647],\n",
       "    [4.227682959669577, 1.2266515491338887, 0.45571771326244065],\n",
       "    [-0.2600829596695782, 3.4465984508661105, 2.9917722867375596]],\n",
       "   'elements': ['Ba', 'Ni', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [4.856887, 4.856885, 4.856888],\n",
       "   'angles': [98.6561, 98.6562, 98.6561],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 26.67,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[99.9, 41.5, 29.4, -0.0, -1.9, -0.0],\n",
       "   [41.5, 99.9, 29.4, -0.0, 1.9, -0.0],\n",
       "   [29.4, 29.4, 131.9, -0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 29.2, 0.0, -1.9],\n",
       "   [-1.9, 1.9, -0.0, 0.0, 16.1, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -1.9, 0.0, 16.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -2.58348,\n",
       "  'epsx': 4.028,\n",
       "  'epsy': 4.0486,\n",
       "  'epsz': 4.0149,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '35396',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85447.xml target='_blank' >JVASP-85447</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.671,\n",
       "  'poisson': 0.31,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85447.zip,https://ndownloader.figshare.com/files/25254830',\n",
       "   'OPT-Bandst,JVASP-85447.zip,https://ndownloader.figshare.com/files/24007970',\n",
       "   'TBMBJ,JVASP-85447.zip,https://ndownloader.figshare.com/files/23704109',\n",
       "   'DFT-SCF,JVASP-85447.zip,https://ndownloader.figshare.com/files/23546033'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 59.14,\n",
       "  'shear_modulus_gv': 27.71,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-613910',\n",
       "  'search': '-Ba-F-Ni'},\n",
       " {'jid': 'JVASP-90336',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Sr2H6Os',\n",
       "  'formation_energy_peratom': -0.62937,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.398,\n",
       "  'atoms': {'lattice_mat': [[-3.808578175075988, -3.808578175075988, 0.0],\n",
       "    [-3.808578175075988, -0.0, -3.808578175075988],\n",
       "    [0.0, -3.808578175075988, -3.808578175075988]],\n",
       "   'coords': [[-1.90429, -1.90429, -1.90429],\n",
       "    [-5.712870000000001, -5.712870000000001, -5.712870000000001],\n",
       "    [-3.8085800000000005, -3.8085800000000005, -1.7463486883656143],\n",
       "    [-3.8085800000000005, -5.8708113116343865, -3.80858],\n",
       "    [-5.8708113116343865, -3.8085800000000005, -3.8085800000000005],\n",
       "    [-3.80858, -3.80858, -5.8708113116343865],\n",
       "    [-3.80858, -1.7463486883656143, -3.8085800000000005],\n",
       "    [-1.7463486883656143, -3.80858, -3.80858],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Sr', 'Sr', 'H', 'H', 'H', 'H', 'H', 'H', 'Os'],\n",
       "   'abc': [5.386145, 5.386145, 5.386145],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 5.95,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[107.9, 27.8, 27.8, -0.0, -0.0, 0.0],\n",
       "   [27.8, 107.9, 27.8, -0.0, 0.0, -0.0],\n",
       "   [27.8, 27.8, 107.9, -0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 29.2, -0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, 29.2, -0.0],\n",
       "   [0.0, -0.0, -0.0, -0.0, -0.0, 29.2]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -3.6265,\n",
       "  'epsx': 4.8443,\n",
       "  'epsy': 4.8443,\n",
       "  'epsz': 4.8443,\n",
       "  'mepsx': 4.0863,\n",
       "  'mepsy': 4.0862,\n",
       "  'mepsz': 4.0862,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90336.xml target='_blank' >JVASP-90336</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.584,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 54.5,\n",
       "  'shear_modulus_gv': 33.54,\n",
       "  'mbj_bandgap': 2.894,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078677',\n",
       "  'search': '-H-Os-Sr'},\n",
       " {'jid': 'JVASP-107736',\n",
       "  'spg_number': '123',\n",
       "  'spg_symbol': 'P4/mmm',\n",
       "  'formula': 'TiAlNi6',\n",
       "  'formation_energy_peratom': -0.50654,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.5836545245245843, 0.0, 2e-16],\n",
       "    [6e-16, 3.5836545245245843, 2e-16],\n",
       "    [0.0, -0.0, 7.086399225214527]],\n",
       "   'coords': [[0.0, 0.0, 3.5432],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.791825, 1.791825, 0.0],\n",
       "    [1.791825, 1.791825, 3.5432],\n",
       "    [1.791825, 0.0, 1.7545010979256248],\n",
       "    [1.791825, 0.0, 5.331898902074372],\n",
       "    [0.0, 1.791825, 1.7545010979256248],\n",
       "    [0.0, 1.791825, 5.331898902074372]],\n",
       "   'elements': ['Ti', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'],\n",
       "   'abc': [3.58365, 3.58365, 7.0864],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.45968,\n",
       "  'epsx': 50.584,\n",
       "  'epsy': 50.584,\n",
       "  'epsz': 53.4384,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107736.xml target='_blank' >JVASP-107736</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '123',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 7.791,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1217044',\n",
       "  'search': '-Al-Ni-Ti'},\n",
       " {'jid': 'JVASP-41360',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'HfScCo2',\n",
       "  'formation_energy_peratom': -0.45447,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 3.1223779851985185, 3.1223779851985185],\n",
       "    [3.1223779851985185, -0.0, 3.1223779851985185],\n",
       "    [3.1223779851985185, 3.1223779851985185, -0.0]],\n",
       "   'coords': [[1.56119, 1.56119, 1.56119],\n",
       "    [4.683563755240016, 4.683563755240016, 4.683563755240016],\n",
       "    [3.122373755240016, 3.122373755240016, 3.122373755240016],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Hf', 'Sc', 'Co', 'Co'],\n",
       "   'abc': [4.415712, 4.415712, 4.415712],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.652,\n",
       "  'spillage': 1.189,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 0.0369,\n",
       "  'maxdiff_bz': 0.175,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.33235,\n",
       "  'epsx': 105.1473,\n",
       "  'epsy': 105.1473,\n",
       "  'epsz': 105.1473,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -0.722,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -15.660000000000002,\n",
       "  'p-Seebeck': -15.479999999999999,\n",
       "  'n-powerfact': 1126.47,\n",
       "  'p-powerfact': 1096.27,\n",
       "  'ncond': 4593741.6,\n",
       "  'pcond': 4574038.0,\n",
       "  'nkappa': 7000965500000000.0,\n",
       "  'pkappa': 6981023000000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-41360.xml target='_blank' >JVASP-41360</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.309,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-41360.zip,https://ndownloader.figshare.com/files/24298124',\n",
       "   'OPT-Bandst,JVASP-41360.zip,https://ndownloader.figshare.com/files/23918705',\n",
       "   'DFT-SCF,JVASP-41360.zip,https://ndownloader.figshare.com/files/23363795'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-865165',\n",
       "  'search': '-Co-Hf-Sc'},\n",
       " {'jid': 'JVASP-42721',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'LiFe2O2F3',\n",
       "  'formation_energy_peratom': -2.02306,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-3.686486831843226,\n",
       "     -0.0020320276944456,\n",
       "     0.0019519293493332],\n",
       "    [1.840742031495016, 4.826377481326552, 0.0989872802893667],\n",
       "    [-0.0060122792160824, -0.3341839660353548, -10.526994766763636]],\n",
       "   'coords': [[-1.8413876007702867, 3.165819737424627, -9.954021777586766],\n",
       "    [0.008359563293787656, 1.34099953187903, -0.473454998338252],\n",
       "    [-1.8388550944755266, 3.351124065181103, -5.550890309548227],\n",
       "    [-1.8369771988907595, 3.1130647880277866, -2.480912608331658],\n",
       "    [0.003981177751448477, 1.3938552042298802, -7.946585308699365],\n",
       "    [0.005921872171122874, 1.1558707389146592, -4.876624623446017],\n",
       "    [-1.8384584554195125, 4.408499701831904, -3.843549028494504],\n",
       "    [0.0044865099835094575, 2.8458143723618763, -5.845860133036497],\n",
       "    [-1.8374337426521192, 1.661135382532391, -4.581689459498236],\n",
       "    [0.005495323663338078, 0.09845887700515739, -6.583956959495264],\n",
       "    [-1.8368759693468708, 4.449051865136589, -1.1430686683430324],\n",
       "    [0.0023851187214297066, 2.6066314693703583, -9.553161897829886],\n",
       "    [-1.8395007403657215, 2.052659889443309, -7.717871937931735],\n",
       "    [0.006501942775663028, 2.4542395992176878, -2.709693838280854],\n",
       "    [-1.8353945638429932, 1.900171331736858, -0.8744183556507696],\n",
       "    [0.003833168103488282, 0.05779140110677216, -9.28436131550903]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [3.686491, 5.166437, 10.532295],\n",
       "   'angles': [92.8083, 89.9966, 110.9033],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.00916,\n",
       "  'epsx': 109.6078,\n",
       "  'epsy': 62.0739,\n",
       "  'epsz': 44.8445,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 15.672,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 6.756666666666667,\n",
       "  'p-Seebeck': 8.306666666666667,\n",
       "  'n-powerfact': 19.900000000000002,\n",
       "  'p-powerfact': 17.959999999999997,\n",
       "  'ncond': 99941.14666666665,\n",
       "  'pcond': 100512.00666666665,\n",
       "  'nkappa': 121881118266666.7,\n",
       "  'pkappa': 121818871100000.0,\n",
       "  'ehull': 0.1552,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42721.xml target='_blank' >JVASP-42721</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.685,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-42721.zip,https://ndownloader.figshare.com/files/24810590',\n",
       "   'OPT-Bandst,JVASP-42721.zip,https://ndownloader.figshare.com/files/23939123',\n",
       "   'DFT-SCF,JVASP-42721.zip,https://ndownloader.figshare.com/files/23367785'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-850915',\n",
       "  'search': '-F-Fe-Li-O'},\n",
       " {'jid': 'JVASP-65102',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BeTl4W',\n",
       "  'formation_energy_peratom': 1.45878,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.225972681668054, 4.225972681668054],\n",
       "    [4.225972681668054, 0.0, 4.225972681668054],\n",
       "    [4.225972681668054, 4.225972681668054, -0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [5.281156707534808, 3.1707832924652233, 3.1707832924652233],\n",
       "    [5.281156707534808, 5.281156707534808, 5.281156707534808],\n",
       "    [3.1707832924652233, 5.281156707534808, 3.1707832924652233],\n",
       "    [3.1707832924652233, 3.1707832924652233, 5.281156707534808],\n",
       "    [2.112985, 2.112985, 2.112985]],\n",
       "   'elements': ['Be', 'Tl', 'Tl', 'Tl', 'Tl', 'W'],\n",
       "   'abc': [5.976424, 5.976424, 5.976424],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 'na',\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 'na',\n",
       "  'optb88vdw_total_energy': -0.03684,\n",
       "  'epsx': 215.5143,\n",
       "  'epsy': 215.5143,\n",
       "  'epsz': 215.5143,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.576,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65102.xml target='_blank' >JVASP-65102</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 11.115,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65102.zip,https://ndownloader.figshare.com/files/24891104',\n",
       "   'OPT-Bandst,JVASP-65102.zip,https://ndownloader.figshare.com/files/23977010',\n",
       "   'DFT-SCF,JVASP-65102.zip,https://ndownloader.figshare.com/files/23489993'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-46ab09d79e52588b',\n",
       "  'search': '-Be-Tl-W'},\n",
       " {'jid': 'JVASP-86779',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'Ni2Sn4Au',\n",
       "  'formation_energy_peratom': -0.206,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.181030048238638,\n",
       "     0.0026458213049097,\n",
       "     8.359560141384705],\n",
       "    [1.9760382864628117, 3.684603098764492, 8.359560141065513],\n",
       "    [0.004418038242349, 0.0026458212047627, 9.346830825405913]],\n",
       "   'coords': [[3.6942927114524178, 2.2123821796331864, 15.62856534735626],\n",
       "    [2.4671972885475815, 1.4775178203668136, 10.437384652643738],\n",
       "    [4.315330192428435, 2.5842997192305144, 18.25584088091187],\n",
       "    [5.474966650896938, 3.2787652735206283, 23.16163898244533],\n",
       "    [1.8461598075715637, 1.105600280769486, 7.810109119088135],\n",
       "    [0.6865233491030616, 0.41113472647937177, 2.9043110175546727],\n",
       "    [3.080745, 1.84495, 13.032975]],\n",
       "   'elements': ['Ni', 'Ni', 'Sn', 'Sn', 'Sn', 'Sn', 'Au'],\n",
       "   'abc': [9.346832, 9.346831, 9.346831],\n",
       "   'angles': [26.5448, 26.5448, 26.5448],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.999,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '150127',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86779.xml target='_blank' >JVASP-86779</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 9.116,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86779.zip,https://ndownloader.figshare.com/files/24010469',\n",
       "   'DFT-SCF,JVASP-86779.zip,https://ndownloader.figshare.com/files/23568365'],\n",
       "  'nat': 7,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568925',\n",
       "  'search': '-Au-Ni-Sn'},\n",
       " {'jid': 'JVASP-86678',\n",
       "  'spg_number': '141',\n",
       "  'spg_symbol': 'I4_1/amd',\n",
       "  'formula': 'NdMgSi2',\n",
       "  'formation_energy_peratom': -0.51564,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.2458238828472865,\n",
       "     -9.246555e-10,\n",
       "     -0.4861895158332865],\n",
       "    [-0.0556739328974134, 4.245458781129341, -0.4861895159499365],\n",
       "    [-0.0120731885498247, -0.0122331672268115, 18.67671616109387]],\n",
       "   'coords': [[2.9189338327479466, 4.032929372548097, 16.099484006665396],\n",
       "    [2.2728136672520534, 3.3782806274519026, 10.457025993334602],\n",
       "    [1.9052663327479467, 0.8549493725480967, 7.247314006665398],\n",
       "    [1.2591461672520534, 0.20030062745190322, 1.6048559933346036],\n",
       "    [2.6236144062317037, 1.582779410924125, 13.520526111844346],\n",
       "    [3.7050219062317042, 0.5275294109241254, 4.182166111844347],\n",
       "    [1.5544655937682965, 2.6504505890758745, 4.183813888155651],\n",
       "    [0.473058093768296, 3.7057005890758745, 13.522173888155653],\n",
       "    [0.30270249279088596, 1.382163935533082, 12.034503924652773],\n",
       "    [3.2160541674704692, 2.1830398674494313, -0.0879230232703952],\n",
       "    [0.6988950072091139, 1.783586064466918, 15.494386075347226],\n",
       "    [3.8753775072091146, 2.851066064466917, 5.6698360753472254],\n",
       "    [4.138508332529531, 3.117670132550568, 7.967713023270394],\n",
       "    [3.479184992790886, 2.4496439355330826, 2.2099539246527735],\n",
       "    [0.039571667470470064, 1.1155598674494314, 9.736626976729601],\n",
       "    [0.9620258325295301, 2.050190132550568, 17.792263023270397]],\n",
       "   'elements': ['Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si'],\n",
       "   'abc': [4.273566, 4.273571, 18.676728],\n",
       "   'angles': [96.5695, 96.5695, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -2.86218,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '246389',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86678.xml target='_blank' >JVASP-86678</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '141',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.434,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86678.zip,https://ndownloader.figshare.com/files/24009725',\n",
       "   'DFT-SCF,JVASP-86678.zip,https://ndownloader.figshare.com/files/23568107'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568049',\n",
       "  'search': '-Mg-Nd-Si'},\n",
       " {'jid': 'JVASP-64585',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4LaGe',\n",
       "  'formation_energy_peratom': 0.44903,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.0857424984261295, 5.0857424984261295],\n",
       "    [5.0857424984261295, -0.0, 5.0857424984261295],\n",
       "    [5.0857424984261295, 5.0857424984261295, 0.0]],\n",
       "   'coords': [[6.341641927610505, 3.8298380723894976, 3.8298380723894976],\n",
       "    [6.341641927610505, 6.341641927610505, 6.341641927610505],\n",
       "    [3.8298380723894976, 6.341641927610505, 3.8298380723894976],\n",
       "    [3.8298380723894976, 3.8298380723894976, 6.341641927610505],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.54287, 2.54287, 2.54287]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'La', 'Ge'],\n",
       "   'abc': [7.192322, 7.192322, 7.192322],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.375,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1750,\n",
       "  'optb88vdw_total_energy': 0.06931,\n",
       "  'epsx': 196.2607,\n",
       "  'epsy': 196.2607,\n",
       "  'epsz': 196.2607,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.887,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7949,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64585.xml target='_blank' >JVASP-64585</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.802,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64585.zip,https://ndownloader.figshare.com/files/24862679',\n",
       "   'OPT-Bandst,JVASP-64585.zip,https://ndownloader.figshare.com/files/23974337',\n",
       "   'DFT-SCF,JVASP-64585.zip,https://ndownloader.figshare.com/files/23474174'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-9fd86cf37ab1b4ff',\n",
       "  'search': '-Ba-Ge-La'},\n",
       " {'jid': 'JVASP-49949',\n",
       "  'spg_number': '227',\n",
       "  'spg_symbol': 'Fd-3m',\n",
       "  'formula': 'Ce2Nd2O7',\n",
       "  'formation_energy_peratom': -3.58436,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.253,\n",
       "  'atoms': {'lattice_mat': [[-5.553287797863429, 5.553287797863429, 0.0],\n",
       "    [5.553287797863429, -0.0, 5.553287797863429],\n",
       "    [5.553287797863429, 5.553287797863429, 0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 2.776645, 2.776645],\n",
       "    [2.776645, 0.0, 2.776645],\n",
       "    [2.776645, 2.776645, 0.0],\n",
       "    [-2.776645, 2.776645, 0.0],\n",
       "    [0.0, 5.55329, 0.0],\n",
       "    [2.776645, 5.55329, 2.776645],\n",
       "    [5.55329, 2.776645, 2.776645],\n",
       "    [4.472111529310164, 6.941612499999999, 1.3883225],\n",
       "    [4.1649674999999995, 7.248756529310163, 4.1649674999999995],\n",
       "    [4.1649674999999995, 4.1649674999999995, 4.1649674999999995],\n",
       "    [4.1649675000000395, 4.1649674999999995, 1.0811784706898753],\n",
       "    [4.1649674999999995, 1.0811784706898353, 4.1649674999999995],\n",
       "    [1.3883225000000001, 6.9416125, 1.3883225],\n",
       "    [1.081178470689836, 4.1649674999999995, 4.1649674999999995],\n",
       "    [1.3883225000000003, 10.025401529310162, 1.3883225],\n",
       "    [1.3883225, 3.8578234706898353, 1.3883225],\n",
       "    [6.941612500000038, 6.941612499999999, 3.857823470689875],\n",
       "    [-1.3883225000000394, 4.1649674999999995, 1.6954665293101243],\n",
       "    [-1.6954665293101634, 6.941612499999999, 1.3883225],\n",
       "    [1.3883224999999613, 6.941612499999999, 4.472111529310125],\n",
       "    [7.248756529310163, 4.1649674999999995, 4.1649674999999995]],\n",
       "   'elements': ['Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.853538, 7.853538, 7.853538],\n",
       "   'angles': [60.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [3.25, 3.25, 3.25],\n",
       "   'n': [32.31, 32.31, 32.3]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1450,\n",
       "  'optb88vdw_total_energy': -6.54988,\n",
       "  'epsx': 5.4126,\n",
       "  'epsy': 5.4126,\n",
       "  'epsz': 5.4126,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -449.06666666666666,\n",
       "  'p-Seebeck': 415.5233333333333,\n",
       "  'n-powerfact': 125.0,\n",
       "  'p-powerfact': 1084.0900000000001,\n",
       "  'ncond': 619.84,\n",
       "  'pcond': 6278.743333333333,\n",
       "  'nkappa': 7654880033333.333,\n",
       "  'pkappa': 68294055666666.664,\n",
       "  'ehull': 0.0549,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-49949.xml target='_blank' >JVASP-49949</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '227',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.6,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-49949.zip,https://ndownloader.figshare.com/files/24826745',\n",
       "   'OPT-Bandst,JVASP-49949.zip,https://ndownloader.figshare.com/files/23943368',\n",
       "   'DFT-SCF,JVASP-49949.zip,https://ndownloader.figshare.com/files/23419697'],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-754846',\n",
       "  'search': '-Ce-Nd-O'},\n",
       " {'jid': 'JVASP-91746',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'YbIn2Pt',\n",
       "  'formation_energy_peratom': -0.78133,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.351135774373761, 0.0, 0.0],\n",
       "    [-2.1755678871868804, 5.129399817495211, 0.0],\n",
       "    [0.0, 0.0, 8.071259870079185]],\n",
       "   'coords': [[2.1755700099665297e-06, 4.416850490786634, 2.017815],\n",
       "    [2.1755678244299896, 0.7125495092133668, 6.053445],\n",
       "    [1.5447721835573726e-14, 1.450271828890849, 3.627892781700056],\n",
       "    [2.1755700000000004, 3.679128171109114, 4.443367218299945],\n",
       "    [1.5447721835573726e-14, 1.450271828890849, 0.40773721829994414],\n",
       "    [2.1755700000000004, 3.679128171109114, 7.663522781700056],\n",
       "    [2.1755678244300047, 2.249487712606804, 2.017815],\n",
       "    [2.175569994754117e-06, 2.8799122873931977, 6.053445]],\n",
       "   'elements': ['Yb', 'Yb', 'In', 'In', 'In', 'In', 'Pt', 'Pt'],\n",
       "   'abc': [4.35114, 5.571701, 8.07126],\n",
       "   'angles': [90.0, 90.0, 112.9836],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -1.06705,\n",
       "  'epsx': 57.8614,\n",
       "  'epsy': 85.0867,\n",
       "  'epsz': 117.6072,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91746.xml target='_blank' >JVASP-91746</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 11.02,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078504',\n",
       "  'search': '-In-Pt-Yb'},\n",
       " {'jid': 'JVASP-97379',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'KGaCl4',\n",
       "  'formation_energy_peratom': -1.54325,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.145,\n",
       "  'atoms': {'lattice_mat': [[7.280057350777145, 0.1970540391865446, 0.0],\n",
       "    [-0.2853981658859777, 9.551631251185945, 0.0],\n",
       "    [0.0, 0.0, 9.693759263362242]],\n",
       "   'coords': [[2.2538351422949767, 2.45730807476197, 7.277860383260956],\n",
       "    [1.2434948577050242, 2.417031925238029, 2.43098038326103],\n",
       "    [4.740824857705022, 7.291371925238029, 2.4158996167389715],\n",
       "    [5.751165142294978, 7.3316480747619694, 7.262779616739043],\n",
       "    [5.407523280467721, 1.899615562393029, 0.0076648522389315575],\n",
       "    [1.5871367195322794, 7.849064437606975, 9.686095147761067],\n",
       "    [1.6247932804677219, 6.576905562393024, 4.839215147761065],\n",
       "    [5.369866719532278, 3.1717744376069734, 4.854544852238932],\n",
       "    [6.0491902771546835, 0.6760548712072767, 1.7303880344602707],\n",
       "    [4.728199722845316, 4.3953351287927225, 6.5772680344602765],\n",
       "    [0.9454697228453155, 9.072625128792724, 7.963371965539722],\n",
       "    [2.2664602771546845, 5.353344871207274, 3.1164919655397267],\n",
       "    [2.1608949078386748, 9.104373016707074, 1.7157123690090519],\n",
       "    [7.148281238675631, 1.929687332442601, 5.286151262087224],\n",
       "    [3.6291087613243693, 3.1417026675574, 0.4392712620872283],\n",
       "    [-0.12362925629833556, 6.51469341712244, 0.4225963335448114],\n",
       "    [3.335559256298335, 7.9112765828775595, 5.269476333544822],\n",
       "    [-0.16177074370166736, 3.0369365828775607, -0.4225963335448143],\n",
       "    [3.6591007437016696, 1.837403417122437, 4.424283666455189],\n",
       "    [5.943624907838673, 4.427083016707068, 3.1311676309909475],\n",
       "    [4.833765092161325, 0.6443069832929311, 7.978047630990946],\n",
       "    [1.0510350921613243, 5.321596983292926, 6.562592369009053],\n",
       "    [3.3655512386756326, 6.606977332442595, 9.254488737912775],\n",
       "    [-0.15362123867563313, 7.818992667557405, 4.407608737912772]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'Ga',\n",
       "    'Ga',\n",
       "    'Ga',\n",
       "    'Ga',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl'],\n",
       "   'abc': [7.282726, 9.555893, 9.69376],\n",
       "   'angles': [90.0, 90.0, 90.161],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.32814,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '281297',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97379.xml target='_blank' >JVASP-97379</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.468,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-30219',\n",
       "  'search': '-Cl-Ga-K'},\n",
       " {'jid': 'JVASP-86369',\n",
       "  'spg_number': '191',\n",
       "  'spg_symbol': 'P6/mmm',\n",
       "  'formula': 'LaZn5',\n",
       "  'formation_energy_peratom': -0.32413,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.478265656347805, -0.0, 0.0],\n",
       "    [-2.7391328281739025, 4.744317371563539, 0.0],\n",
       "    [0.0, -0.0, 4.260973625855839]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [-1.369565, 2.37216, 2.130485],\n",
       "    [5.942000265511639e-07, 3.1628815814399847, 0.0],\n",
       "    [2.739139405799974, 1.5814384185600152, 0.0],\n",
       "    [2.739135, 0.0, 2.130485],\n",
       "    [1.3695700000000002, 2.37216, 2.130485]],\n",
       "   'elements': ['La', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'],\n",
       "   'abc': [5.47827, 5.478267, 4.26097],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 90,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': 1.008,\n",
       "  'epsx': 121.5785,\n",
       "  'epsy': 121.5784,\n",
       "  'epsz': 103.3347,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 30.729,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '104736,159122,642098,262221',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.03,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['La',\n",
       "    'a',\n",
       "    '2.151',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '2.154',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-4.305'],\n",
       "   ['Zn',\n",
       "    'g',\n",
       "    '6.275',\n",
       "    '-4.263',\n",
       "    '-0.0',\n",
       "    '-4.263',\n",
       "    '1.355',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-7.63'],\n",
       "   ['Zn',\n",
       "    'c',\n",
       "    '15.364',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '15.365',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-30.729']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86369.xml target='_blank' >JVASP-86369</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '191',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 6.987,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86369.zip,https://ndownloader.figshare.com/files/25259672',\n",
       "   'OPT-Bandst,JVASP-86369.zip,https://ndownloader.figshare.com/files/24008057',\n",
       "   'DFT-SCF,JVASP-86369.zip,https://ndownloader.figshare.com/files/23567339'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-2424',\n",
       "  'search': '-La-Zn'},\n",
       " {'jid': 'JVASP-91989',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'Tc3Pd',\n",
       "  'formation_energy_peratom': -0.07592,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.532928684449406, -1.5739261e-09, -0.0],\n",
       "    [-2.7664638449516903, 4.79165630313964, -0.0],\n",
       "    [-0.0, 0.0, 4.388054158610929]],\n",
       "   'coords': [[4.218099425161434, 0.7591249593090191, 3.2910418880499885],\n",
       "    [1.3148321591038534, 0.7591249593129986, 3.2910418880499885],\n",
       "    [2.766462882814707, 3.273419664697994, 3.2910418880499885],\n",
       "    [-1.4516238922314073, 4.032535040690981, 1.0970081119500108],\n",
       "    [1.4516323079661233, 4.0325350406870015, 1.0970081119500108],\n",
       "    [1.5842553061456275e-06, 1.5182403353020077, 1.0970081119500108],\n",
       "    [2.7664694331299735, 1.5972184027800154, 1.0970081119500108],\n",
       "    [5.668700267596923e-07, 3.194441597219985, 3.2910418880499885]],\n",
       "   'elements': ['Tc', 'Tc', 'Tc', 'Tc', 'Tc', 'Tc', 'Pd', 'Pd'],\n",
       "   'abc': [5.53293, 5.532929, 4.38805],\n",
       "   'angles': [90.0, 90.0, 119.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 95,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -6.07953,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91989.xml target='_blank' >JVASP-91989</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 11.431,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-861610',\n",
       "  'search': '-Pd-Tc'},\n",
       " {'jid': 'JVASP-86026',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'La4Ni3O8',\n",
       "  'formation_energy_peratom': -2.66858,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.9154264243639743,\n",
       "     1.0320735e-09,\n",
       "     -0.5822697628012602],\n",
       "    [-0.0865911563180837, 3.914469372163592, -0.5822697620225732],\n",
       "    [-0.0062786081246849, -0.0064185813236709, 13.413380983431693]],\n",
       "   'coords': [[1.1417346444938898, 1.1672692100680273, 7.67750190735388],\n",
       "    [2.6808253555061103, 2.740780789931974, 4.57133809264612],\n",
       "    [1.656486446142043, 1.6935332870922863, 11.138915988518029],\n",
       "    [2.166073553857958, 2.2145167129077143, 1.1099240114819702],\n",
       "    [0.47325878506544633, 0.48384308110906643, 3.1823846938071596],\n",
       "    [3.349301214934555, 3.4242069188909348, 9.06645530619284],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.3842080675512556, 3.416663761372346, 9.30797664017691],\n",
       "    [0.910775, 2.9326425, 6.12442],\n",
       "    [3.385218067551256, 1.459428761372346, 9.30797664017691],\n",
       "    [2.911785, 0.9754075, 6.12442],\n",
       "    [1.957715, 0.0, -0.291135],\n",
       "    [2.438351932448745, 0.4913862386276539, 2.940863359823087],\n",
       "    [0.4373419324487441, 2.4486212386276547, 2.940863359823087],\n",
       "    [-0.043295, 1.957235, -0.291135]],\n",
       "   'elements': ['La',\n",
       "    'La',\n",
       "    'La',\n",
       "    'La',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [3.958488, 3.958486, 13.413383],\n",
       "   'angles': [98.4854, 98.4854, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.262,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.32515,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.265,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '173372',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0658,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86026.xml target='_blank' >JVASP-86026</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.945,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86026.zip,https://ndownloader.figshare.com/files/24010823',\n",
       "   'DFT-SCF,JVASP-86026.zip,https://ndownloader.figshare.com/files/23566508'],\n",
       "  'nat': 15,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-566426',\n",
       "  'search': '-La-Ni-O'},\n",
       " {'jid': 'JVASP-85365',\n",
       "  'spg_number': '123',\n",
       "  'spg_symbol': 'P4/mmm',\n",
       "  'formula': 'Fe11Co5',\n",
       "  'formation_energy_peratom': -0.02333,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.68102309388067,\n",
       "     -1.9677568623e-06,\n",
       "     -1.9622784264e-06],\n",
       "    [-1.9677568623e-06, 5.681022110002251, -9.811392254e-07],\n",
       "    [-1.9650344123e-06, -9.825172174e-07, 5.667376673869645]],\n",
       "   'coords': [[1.418999031022845, 1.4189990310223421, 1.4165226295040476],\n",
       "    [1.4189990310210903, 4.262020968977531, 4.250857370495683],\n",
       "    [4.26202096897891, 1.4189990310224707, 1.4165226295043174],\n",
       "    [4.262020968977025, 1.4189990310215295, 4.250851703115833],\n",
       "    [2.84051, 2.84051, 0.0],\n",
       "    [1.418999031022973, 4.2620209689784705, 1.4165282968841684],\n",
       "    [1.4189990310209624, 1.418999031021401, 4.250851703115561],\n",
       "    [4.262020968979036, 4.262020968978599, 1.4165226295044522],\n",
       "    [2.84051, 2.84051, 2.83369],\n",
       "    [0.0, 0.0, 2.83369],\n",
       "    [4.262020968977156, 4.262020968977657, 4.250857370495955],\n",
       "    [2.84051, 0.0, 0.0],\n",
       "    [0.0, 2.84051, 2.83369],\n",
       "    [0.0, 2.84051, 0.0],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.84051, 0.0, 2.83369]],\n",
       "   'elements': ['Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co'],\n",
       "   'abc': [5.68102, 5.68102, 5.66738],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.53208,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 36.894999999999996,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '155842',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0097,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85365.xml target='_blank' >JVASP-85365</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '123',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 8.252,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85365.zip,https://ndownloader.figshare.com/files/25254422',\n",
       "   'OPT-Bandst,JVASP-85365.zip,https://ndownloader.figshare.com/files/24007514',\n",
       "   'DFT-SCF,JVASP-85365.zip,https://ndownloader.figshare.com/files/23545340'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-601848',\n",
       "  'search': '-Co-Fe'},\n",
       " {'jid': 'JVASP-42540',\n",
       "  'spg_number': '5',\n",
       "  'spg_symbol': 'C2',\n",
       "  'formula': 'Mn6O7F5',\n",
       "  'formation_energy_peratom': -2.045,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.606400672178378,\n",
       "     -0.1360633547974774,\n",
       "     0.006575333315167],\n",
       "    [-0.1360633547974775, 4.606400672178378, -0.006575333315167],\n",
       "    [0.0134457416414915, -0.0134457416414915, 9.081400051953326]],\n",
       "   'coords': [[4.546375972049256, -0.12252485199334208, 0.08604816745993873],\n",
       "    [0.11075488120731583, 0.10178822350731574, 3.0271303062000294],\n",
       "    [-0.11355819429334199, 4.537409314349255, 5.9682124449401215],\n",
       "    [2.2253751001296638, 2.2029584424296638, 7.56783030620003],\n",
       "    [2.333221547194613, 2.0738852629576483, 1.4396062688631805],\n",
       "    [2.082851934107648, 2.3242548760446136, 4.61466342493679],\n",
       "    [3.7401546311056793, 0.7528517873340845, 1.5579838882074941],\n",
       "    [3.0409000263320687, 3.1360015952224316, 6.0514356300484184],\n",
       "    [3.1449682529224314, 3.031933368632069, 0.0028249823515765007],\n",
       "    [1.4275772565380414, 1.418610598838041, 3.0271303062000294],\n",
       "    [1.3917776008365188, 1.2816911007175076, -0.0018108010554391484],\n",
       "    [0.7618184584840845, 3.731187959955679, 4.496285805592477],\n",
       "    [1.2906577584175078, 1.3828109431365188, 6.056071413455433],\n",
       "    [3.5686214998138097, 0.9223698783330281, 4.522541836555393],\n",
       "    [0.931336549483028, 3.5596548286638092, 1.5317278572446387],\n",
       "    [0.7595683125541857, 3.6657726718171038, 7.65615752167847],\n",
       "    [3.1681829839304254, 3.159216326230425, 3.0271303062000294],\n",
       "    [3.688189342967104, 0.7371516414041858, 7.479512172121502]],\n",
       "   'elements': ['Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.608414, 4.608414, 9.08142],\n",
       "   'angles': [90.1691, 89.8309, 93.3838],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -5.11776,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 22.147,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 1.2233333333333343,\n",
       "  'p-Seebeck': 0.8333333333333335,\n",
       "  'n-powerfact': 55.32333333333333,\n",
       "  'p-powerfact': 53.31333333333334,\n",
       "  'ncond': 224137.01333333334,\n",
       "  'pcond': 224628.58333333334,\n",
       "  'nkappa': 324742020000000.0,\n",
       "  'pkappa': 320512809999999.94,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42540.xml target='_blank' >JVASP-42540</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '5',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.628,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-42540.zip,https://ndownloader.figshare.com/files/23938616',\n",
       "   'DFT-SCF,JVASP-42540.zip,https://ndownloader.figshare.com/files/23366687'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-849510',\n",
       "  'search': '-F-Mn-O'},\n",
       " {'jid': 'JVASP-88121',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'TbB3O6',\n",
       "  'formation_energy_peratom': -2.94556,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.39,\n",
       "  'atoms': {'lattice_mat': [[6.097002461155536, -0.0002155182908634, 0.0],\n",
       "    [-0.0053944755411769, 7.80212959925927, 0.0],\n",
       "    [0.0, 0.0, 8.324985252190961]],\n",
       "   'coords': [[2.9955559503761657, 1.950064128924025, 4.154913722315181],\n",
       "    [3.0960540496238353, 5.851845871075975, 4.170076277684822],\n",
       "    [0.047554049623833645, 5.851955871075975, 8.317408722315179],\n",
       "    [6.0440559503761655, 1.949954128924025, 0.007581277684820394],\n",
       "    [0.7227339835396313, 3.9486699397364458, 2.624303952848109],\n",
       "    [0.71878823036322, 7.761902825833866, 5.701093913617214],\n",
       "    [6.028484494655353, 1.9501999487396129, 4.158116606654753],\n",
       "    [2.3243217696367804, 0.04011717416613414, 1.5385989136172136],\n",
       "    [2.32037601646037, 3.853350060263497, 6.786798952848106],\n",
       "    [2.9799844946553535, 1.950309948739613, 0.004378393345248032],\n",
       "    [3.771233983539632, 3.9485599397364455, 1.5381910471518934],\n",
       "    [3.7672882303632202, 7.761792825833866, 6.786391086382785],\n",
       "    [3.111625505344647, 5.851600051260388, 8.320611606654749],\n",
       "    [0.06312550534464671, 5.851710051260389, 4.1668733933452495],\n",
       "    [5.368876016460369, 3.8532400602634973, 5.700686047151893],\n",
       "    [5.37282176963678, 0.04000717416613414, 2.6238960863827865],\n",
       "    [0.38342473487327944, 0.055456563826303526, 6.992754280723407],\n",
       "    [2.659593200966715, 3.9417331342437487, 5.494182787470623],\n",
       "    [3.432016799033282, 3.860176865756248, 2.83080721252938],\n",
       "    [5.117225923902897, 2.5987103936528264, 5.116182707571726],\n",
       "    [4.022884076097104, 5.203089606347174, 0.9536877075717276],\n",
       "    [0.3835167990332853, 3.860286865756248, 1.3316877874706217],\n",
       "    [0.8661166924892069, 2.846437186427432, 3.4669266708414948],\n",
       "    [5.225493307510794, 4.95547281357257, 4.85806332915851],\n",
       "    [5.708093200966719, 3.941623134243749, 6.993302212529376],\n",
       "    [2.6596852651267215, 7.746563436173699, 2.830259280723407],\n",
       "    [2.1768317528033596, 6.74798901363279, 0.6858959921939337],\n",
       "    [0.9720736250537652, 6.501447296777128, 5.12850836114826],\n",
       "    [2.068725923902893, 2.5988203936528262, 7.371302292428274],\n",
       "    [2.071036374946235, 1.3005727032228733, 0.9660133611482598],\n",
       "    [5.119536374946234, 1.3004627032228733, 3.196481638851739],\n",
       "    [0.9743840760971068, 5.203199606347174, 3.208807292428271],\n",
       "    [4.020573625053767, 6.501337296777128, 7.35897663885174],\n",
       "    [3.914616692489207, 2.846327186427432, 0.6955683291585051],\n",
       "    [3.9147782471966397, 1.053920986367207, 7.639094007806066],\n",
       "    [2.1769933075107923, 4.955582813572569, 7.62942167084149],\n",
       "    [5.225331752803362, 6.747879013632789, 3.4765990078060645],\n",
       "    [5.708185265126719, 7.746453436173699, 1.3322357192765917],\n",
       "    [0.8662782471966393, 1.054030986367207, 4.848390992193933],\n",
       "    [3.4319247348732818, 0.05534656382630353, 5.494730719276593]],\n",
       "   'elements': ['Tb',\n",
       "    'Tb',\n",
       "    'Tb',\n",
       "    'Tb',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.097, 7.802132, 8.32499],\n",
       "   'angles': [90.0, 90.0, 90.0416],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -6.84832,\n",
       "  'epsx': 3.2158,\n",
       "  'epsy': 3.3338,\n",
       "  'epsz': 3.3315,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '419937',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88121.xml target='_blank' >JVASP-88121</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.82,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-88121.zip,https://ndownloader.figshare.com/files/25259369',\n",
       "   'OPT-Bandst,JVASP-88121.zip,https://ndownloader.figshare.com/files/24012266',\n",
       "   'DFT-SCF,JVASP-88121.zip,https://ndownloader.figshare.com/files/23569496'],\n",
       "  'nat': 40,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-559434',\n",
       "  'search': '-B-O-Tb'},\n",
       " {'jid': 'JVASP-48645',\n",
       "  'spg_number': '76',\n",
       "  'spg_symbol': 'P4_1',\n",
       "  'formula': 'VOF3',\n",
       "  'formation_energy_peratom': -2.66891,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.815,\n",
       "  'atoms': {'lattice_mat': [[5.691918346156999, -8.9768469e-09, -0.0],\n",
       "    [8.9768469e-09, 5.691918346156999, -0.0],\n",
       "    [0.0, 0.0, 7.851217326298588]],\n",
       "   'coords': [[0.002960357995491183, 1.637038572014839, 0.1744851283203667],\n",
       "    [1.637038572014839, -0.002960357995491183, 6.062900128320371],\n",
       "    [4.054881427985159, 0.002960357995491183, 2.1372901283203665],\n",
       "    [-0.002960357995491183, 4.054881427985159, 4.100095128320371],\n",
       "    [0.1841095953157683, 4.30800723706673, 5.7431955324350765],\n",
       "    [1.383912762933271, 0.1841095953157683, 7.706000532435076],\n",
       "    [4.30800723706673, 5.507810404684229, 3.78039053243508],\n",
       "    [5.50781040468423, 1.383912762933271, 1.8175855324350818],\n",
       "    [4.381669766879063, 2.913378053857194, 4.001583136828251],\n",
       "    [4.454715319522726, 0.08522221451491858, 0.12127234331228182],\n",
       "    [2.9917443754182202, 4.371639377557509, 1.7545557968240455],\n",
       "    [2.913378053857194, 1.3102502331209347, 2.038778136828254],\n",
       "    [2.778541946142804, 4.381669766879063, 5.964388136828251],\n",
       "    [1.320280622442489, 2.9917443754182202, 3.717360796824048],\n",
       "    [1.2372046804772718, 5.606697785485082, 4.046882343312277],\n",
       "    [1.3102502331209347, 2.778541946142804, 0.0759731368282529],\n",
       "    [4.371639377557509, 2.7001756245817785, 7.6429707968240415],\n",
       "    [0.08522221451491858, 1.2372046804772718, 6.009687343312278],\n",
       "    [2.7001756245817785, 1.320280622442489, 5.680165796824042],\n",
       "    [5.606697785485082, 4.454715319522726, 2.084077343312283]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.69192, 5.69192, 7.85122],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 2.94,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[32.7, 7.8, 19.9, -0.4, -0.0, -0.0],\n",
       "   [7.8, 32.7, 19.9, 0.4, -0.0, -0.0],\n",
       "   [19.9, 19.9, 33.9, -0.0, 0.0, 0.0],\n",
       "   [-0.4, 0.4, -0.0, 9.5, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 21.9, -0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, -0.0, 21.9]],\n",
       "  'effective_masses_300K': {'p': [22.26, 22.26, 24.09],\n",
       "   'n': [19.82, 19.82, 17.09]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -4.35229,\n",
       "  'epsx': 4.3036,\n",
       "  'epsy': 4.3036,\n",
       "  'epsz': 5.4248,\n",
       "  'mepsx': 3.6951,\n",
       "  'mepsy': 3.6951,\n",
       "  'mepsz': 4.6333,\n",
       "  'modes': [-0.23,\n",
       "   -0.21,\n",
       "   60.63,\n",
       "   75.38,\n",
       "   83.72,\n",
       "   104.31,\n",
       "   113.33,\n",
       "   121.78,\n",
       "   123.81,\n",
       "   131.25,\n",
       "   148.35,\n",
       "   150.51,\n",
       "   152.31,\n",
       "   180.37,\n",
       "   182.79,\n",
       "   187.35,\n",
       "   204.11,\n",
       "   206.94,\n",
       "   211.56,\n",
       "   237.36,\n",
       "   253.21,\n",
       "   253.39,\n",
       "   274.51,\n",
       "   280.35,\n",
       "   307.38,\n",
       "   334.61,\n",
       "   344.46,\n",
       "   353.2,\n",
       "   353.51,\n",
       "   354.58,\n",
       "   398.26,\n",
       "   424.35,\n",
       "   454.64,\n",
       "   506.14,\n",
       "   518.77,\n",
       "   521.73,\n",
       "   705.45,\n",
       "   719.31,\n",
       "   728.39,\n",
       "   741.8,\n",
       "   747.65,\n",
       "   750.29,\n",
       "   859.04,\n",
       "   893.28,\n",
       "   912.98],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.47506,\n",
       "  'dfpt_piezo_max_dij': 17.650551701581946,\n",
       "  'dfpt_piezo_max_dielectric': 17.52106499,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.70086328,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 13.82020171,\n",
       "  'max_ir_mode': 2.38,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -439.91333333333336,\n",
       "  'p-Seebeck': 483.52666666666664,\n",
       "  'n-powerfact': 131.15666666666667,\n",
       "  'p-powerfact': 173.53333333333333,\n",
       "  'ncond': 670.3833333333333,\n",
       "  'pcond': 735.9266666666666,\n",
       "  'nkappa': 8016037866666.667,\n",
       "  'pkappa': 10861943433333.334,\n",
       "  'ehull': 0.0716,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '1D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48645.xml target='_blank' >JVASP-48645</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '76',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 3.236,\n",
       "  'poisson': 0.26,\n",
       "  'raw_files': ['FD-ELAST,JVASP-48645.zip,https://ndownloader.figshare.com/files/23068631',\n",
       "   'DFPT,JVASP-48645.zip,https://ndownloader.figshare.com/files/22955744',\n",
       "   'OPT-LOPTICS,JVASP-48645.zip,https://ndownloader.figshare.com/files/24828434',\n",
       "   'OPT-Bandst,JVASP-48645.zip,https://ndownloader.figshare.com/files/23944703',\n",
       "   'TBMBJ,JVASP-48645.zip,https://ndownloader.figshare.com/files/23669042',\n",
       "   'DFT-SCF,JVASP-48645.zip,https://ndownloader.figshare.com/files/23420021'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 21.61,\n",
       "  'shear_modulus_gv': 14.11,\n",
       "  'mbj_bandgap': 3.183,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764398',\n",
       "  'search': '-F-O-V'},\n",
       " {'jid': 'JVASP-90812',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'PrAlH6',\n",
       "  'formation_energy_peratom': -0.3662,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.332,\n",
       "  'atoms': {'lattice_mat': [[3.246245406196942,\n",
       "     1.874220249222874,\n",
       "     2.087605385600078],\n",
       "    [-3.246245406196942, 1.874220249222874, 2.087605385600078],\n",
       "    [-0.0, -3.748442513753983, 2.0876053955066034]],\n",
       "   'coords': [[0.0, 0.0, 3.1314150000000005],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.0853492253625516, 1.2039748094433087, 3.18320912083301],\n",
       "    [-1.8360254479107966e-17, -2.4079496188903717, 3.1832091208341793],\n",
       "    [-2.0853492253625516, 1.2039748094433087, 3.1832091208330104],\n",
       "    [-2.0853492253625516, -1.2039748094433083, 3.0796208791669906],\n",
       "    [-2.348127576145263e-17, 2.4079496188903717, 3.079620879165821],\n",
       "    [2.0853492253625516, -1.2039748094433085, 3.0796208791669906]],\n",
       "   'elements': ['Pr', 'Al', 'H', 'H', 'H', 'H', 'H', 'H'],\n",
       "   'abc': [4.290566, 4.290566, 4.290561],\n",
       "   'angles': [98.331, 98.331, 98.3311],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 2.86,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[144.0, 27.8, 16.8, -0.0, 1.3, 0.0],\n",
       "   [27.8, 144.1, 16.8, -0.0, -1.3, 0.0],\n",
       "   [16.8, 16.8, 237.7, 0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 58.0, 0.0, 1.3],\n",
       "   [1.3, -1.3, 0.0, 0.0, 32.1, -0.0],\n",
       "   [0.0, 0.0, -0.0, 1.3, -0.0, 32.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -3.49481,\n",
       "  'epsx': 6.3003,\n",
       "  'epsy': 6.3003,\n",
       "  'epsz': 6.4488,\n",
       "  'mepsx': 4.8379,\n",
       "  'mepsy': 4.8378,\n",
       "  'mepsz': 4.9437,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90812.xml target='_blank' >JVASP-90812</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.79,\n",
       "  'poisson': 0.21,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 72.07,\n",
       "  'shear_modulus_gv': 55.4,\n",
       "  'mbj_bandgap': 3.193,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079627',\n",
       "  'search': '-Al-H-Pr'},\n",
       " {'jid': 'JVASP-48922',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'Li2Mn2F7',\n",
       "  'formation_energy_peratom': -2.70704,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.159,\n",
       "  'atoms': {'lattice_mat': [[-5.385291151932428,\n",
       "     -0.026044832656446,\n",
       "     0.0747670972579403],\n",
       "    [-0.5531997016982185, -6.664258126278378, -0.0616462297651348],\n",
       "    [1.8581494419298028, 2.6657429225607374, 7.816548802364154]],\n",
       "   'coords': [[-2.061689043321646, 0.7424576013196482, 7.156323307460804],\n",
       "    [0.6342551984735386, 1.8929016701329733, 5.795532502153235],\n",
       "    [-4.714595198473542, -5.917461670132972, 2.0341374978467655],\n",
       "    [-2.018650956678355, -4.767017601319645, 0.6733466925391984],\n",
       "    [-2.7758355444723875, -2.65314488336835, 6.480533104116481],\n",
       "    [-0.15787242201004073, -1.3699253302768324, 5.157432523416239],\n",
       "    [-3.9224675779899627, -2.654634669723171, 2.6722374765837604],\n",
       "    [-1.3045044555276097, -1.371415116631647, 1.3491368958835186],\n",
       "    [-2.1687255416371753, -3.196798551082591, 1.6741535087270079],\n",
       "    [-4.569783329569629, -4.360930569631818, 2.997613746072725],\n",
       "    [-3.16872543368239, -0.8704820337763562, 2.395375988895393],\n",
       "    [-0.521366336561024, 0.4309336253513883, 1.3647611870534238],\n",
       "    [-0.49960089084735115, -1.578141460027534, 3.217303591207549],\n",
       "    [-3.5807391091526526, -2.4464185399724654, 4.612366408792449],\n",
       "    [-1.9116144583628252, -0.8277614489174079, 6.155516491272994],\n",
       "    [-0.9116145663176096, -3.1540779662236447, 5.434294011104602],\n",
       "    [0.489443329569627, 0.33637056963181655, 4.8320562539272744],\n",
       "    [-4.864435984696612, -2.3900203171913064, 0.9226213582859812],\n",
       "    [0.7840959846966109, -1.6345396828086936, 6.907048641714024],\n",
       "    [-0.28977912906228576, 1.35593482290792, 7.407579376257961],\n",
       "    [-3.5589736634389775, -4.455493625351392, 6.464908812946574],\n",
       "    [-3.7905608709377168, -5.38049482290792, 0.4220906237420434]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.385872, 6.687465, 8.465066],\n",
       "   'angles': [109.9066, 102.0162, 84.9858],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.01, 0.0], 'n': [0.0, 0.01, 0.0]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -3.77506,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 17.283999999999995,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0033333333333333335,\n",
       "  'avg_hole_mass': 0.0033333333333333335,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -35.82333333333333,\n",
       "  'p-Seebeck': 44.593333333333334,\n",
       "  'n-powerfact': 12.686666666666667,\n",
       "  'p-powerfact': 34.60333333333333,\n",
       "  'ncond': 6382.106666666667,\n",
       "  'pcond': 6335.406666666666,\n",
       "  'nkappa': 28280393666666.668,\n",
       "  'pkappa': 28762662999999.996,\n",
       "  'ehull': 0.0637,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48922.xml target='_blank' >JVASP-48922</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 3.041,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-48922.zip,https://ndownloader.figshare.com/files/23420654'],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-765055',\n",
       "  'search': '-F-Li-Mn'},\n",
       " {'jid': 'JVASP-88347',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'P6H24N6O19',\n",
       "  'formation_energy_peratom': -1.15637,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[7.642362249418312,\n",
       "     4.412319272696558,\n",
       "     2.526053422637473],\n",
       "    [-7.642362239981005, 4.412319289042474, 2.526053422637473],\n",
       "    [-9.4373185e-09, -8.824640513788037, 2.526053413156438]],\n",
       "   'coords': [[0.7457517888460137, -6.129854881619331, 3.0538237398811328],\n",
       "    [-5.681484262935796, 2.4190872423068206, 3.0538237398498884],\n",
       "    [4.935732474089782, 3.7107676393172584, 3.053823739844672],\n",
       "    [-0.7457517888460059, 6.129854881619339, 4.524326260118869],\n",
       "    [5.6814842629357925, -2.4190872423068206, 4.524326260150112],\n",
       "    [-4.935732474089776, -3.71076763931726, 4.524326260155327],\n",
       "    [0.8909958680994884, 3.164474512666538, 3.4624123729601],\n",
       "    [-2.295016516005751, 2.3538625570214227, 4.11573762704153],\n",
       "    [3.1860123841052386, 0.8106119556113534, 4.115737627068873],\n",
       "    [-0.8909958680994868, -3.164474512666538, 4.1157376270399055],\n",
       "    [-1.4229537267478685, 2.574424031119113, 2.639921636263706],\n",
       "    [-1.5180390419221168, -2.5195264814392333, 2.639921636306461],\n",
       "    [-3.1860123841052377, -0.8106119556113581, 3.4624123729311274],\n",
       "    [1.5180390419221201, 2.519526481439238, 4.938228363693542],\n",
       "    [1.4229537267478702, -2.574424031119118, 4.938228363736296],\n",
       "    [2.940992768669985, -0.05489754969497126, 2.6399216363115254],\n",
       "    [2.2950165160057496, -2.3538625570214338, 3.4624123729584744],\n",
       "    [-2.9409927686699904, 0.05489754969497371, 4.9382283636884745],\n",
       "    [3.0171255656393283, -1.9802583621824092, 4.943044636406432],\n",
       "    [0.20639072199412722, 3.6030373944605487, 4.943044636398842],\n",
       "    [3.2235162876334735, 1.6227790323191111, 2.6351053635965513],\n",
       "    [-3.0171255656393314, 1.9802583621824075, 2.6351053635935675],\n",
       "    [-0.20639072199413352, -3.6030373944605465, 2.6351053636011588],\n",
       "    [-2.7306270187915076, 3.5993197892604836, 3.007904661480121],\n",
       "    [-1.7517878776977478, -4.16445300974941, 3.0079046615394605],\n",
       "    [4.482414896489261, 0.5651332205062554, 3.007904661526122],\n",
       "    [2.7306270187915134, -3.599319789260484, 4.57024533851988],\n",
       "    [-3.2235162876334695, -1.6227790323191116, 4.94304463640345],\n",
       "    [1.7517878776977522, 4.164453009749418, 4.5702453384605395],\n",
       "    [-4.482414896489264, -0.5651332205062509, 4.570245338473876],\n",
       "    [-1.0936839538334548, -3.3542179172176194, 3.107312140312361],\n",
       "    [3.4516789835099795, 0.7299505710556793, 3.107312140288206],\n",
       "    [-2.3579950296765255, 2.624267346177091, 3.107312140272164],\n",
       "    [2.3579950296765286, -2.6242673461770973, 4.470837859727833],\n",
       "    [-3.451678983509982, -0.729950571055684, 4.470837859711794],\n",
       "    [1.0936839538334615, 3.3542179172176216, 4.470837859687638],\n",
       "    [4.973620744389733, -1.2383846654533182, 5.117477943939641],\n",
       "    [5.5453498073318945, 5.200524672333933, 3.0849421640235364],\n",
       "    [-7.276459957198017, 2.2021529901067436, 3.0849421640029715],\n",
       "    [-1.7311101498661365, 7.402677662420331, 4.49320783595074],\n",
       "    [-5.545349807331891, -5.2005246723339305, 4.493207835976462],\n",
       "    [7.276459957198022, -2.2021529901067423, 4.4932078359970244],\n",
       "    [-3.5592826126327295, -3.6880909442145136, 5.117477943941577],\n",
       "    [-1.4143381317570125, 4.926475609654315, 5.117477943940178],\n",
       "    [0.13327791671033473, 2.792187636093338, 1.8910377904160287],\n",
       "    [-4.973620744389736, 1.2383846654533113, 2.4606720560603588],\n",
       "    [1.414338131757009, -4.926475609654309, 2.4606720560598228],\n",
       "    [2.484743617880812, 1.2806717198888478, 5.687112209579442],\n",
       "    [-2.3514657011704636, 1.5115159162329348, 5.687112209620419],\n",
       "    [-0.1332779167103418, -2.792187636093335, 5.687112209583969],\n",
       "    [-2.4847436178808016, -1.280671719888848, 1.8910377904205575],\n",
       "    [2.3514657011704654, -1.5115159162329257, 1.89103779037958],\n",
       "    [1.7311101498661274, -7.402677662420341, 3.0849421640492602],\n",
       "    [3.5592826126327286, 3.688090944214519, 2.4606720560584243],\n",
       "    [0.0, 0.0, 3.7890750000000004]],\n",
       "   'elements': ['P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [9.179061, 9.179061, 9.179063],\n",
       "   'angles': [112.7307, 112.7307, 112.7307],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.994,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.93886,\n",
       "  'epsx': 5.5792,\n",
       "  'epsy': 5.5792,\n",
       "  'epsz': 6.8922,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.5739999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '65651',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.058,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88347.xml target='_blank' >JVASP-88347</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 1.943,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 55,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-730823',\n",
       "  'search': '-H-N-O-P'},\n",
       " {'jid': 'JVASP-38346',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RbAlO3',\n",
       "  'formation_energy_peratom': -1.81118,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.927021884700831, 0.0, -0.0],\n",
       "    [-0.0, 3.927021884700831, 0.0],\n",
       "    [-0.0, 0.0, 3.927021884700831]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.96351, 1.96351, 1.96351],\n",
       "    [1.96351, 1.96351, 0.0],\n",
       "    [0.0, 1.96351, 1.96351],\n",
       "    [1.96351, 0.0, 1.96351]],\n",
       "   'elements': ['Rb', 'Al', 'O', 'O', 'O'],\n",
       "   'abc': [3.92702, 3.92702, 3.92702],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 0.014,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 0.4972,\n",
       "  'maxdiff_bz': 0.6159,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -3.93653,\n",
       "  'epsx': 75.4889,\n",
       "  'epsy': 75.4889,\n",
       "  'epsz': 75.4889,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.6840000000000002,\n",
       "  'max_efg': 4.152,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -10.67,\n",
       "  'p-Seebeck': -11.29,\n",
       "  'n-powerfact': 187.89,\n",
       "  'p-powerfact': 209.77,\n",
       "  'ncond': 1649141.8999999997,\n",
       "  'pcond': 1644637.2,\n",
       "  'nkappa': 2087075900000000.0,\n",
       "  'pkappa': 2083205400000000.0,\n",
       "  'ehull': 0.4368,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['Al',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '2.076',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '2.076',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-4.152']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38346.xml target='_blank' >JVASP-38346</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.399,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38346.zip,https://ndownloader.figshare.com/files/24297164',\n",
       "   'OPT-Bandst,JVASP-38346.zip,https://ndownloader.figshare.com/files/23885045',\n",
       "   'DFT-SCF,JVASP-38346.zip,https://ndownloader.figshare.com/files/23361845'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-975427',\n",
       "  'search': '-Al-O-Rb'},\n",
       " {'jid': 'JVASP-85665',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'Ba2MgH6',\n",
       "  'formation_energy_peratom': -0.55323,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.988,\n",
       "  'atoms': {'lattice_mat': [[5.71781337528696,\n",
       "     1.62129959202e-05,\n",
       "     4.56039246117e-05],\n",
       "    [-2.858893509892778, 4.951831725631761, 8.785977072e-06],\n",
       "    [3.52118427005e-05, 2.86298120712e-05, 4.529615745619704]],\n",
       "   'coords': [[2.858922690831791, 1.650625457711847, 1.2104144678341904],\n",
       "    [3.730916820805563e-05, 3.3012545422881536, 3.31926553216581],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.8589467314302963, 3.261370199432147, 3.5026174560759067],\n",
       "    [4.253850111104101, 0.8452871813588911, 3.5026122400608575],\n",
       "    [1.4640261927747378, 0.8452779354038008, 3.5025808268424026],\n",
       "    [1.3268569702318827e-05, 1.6905098005678538, 1.027062543924094],\n",
       "    [-1.3948901111041008, 4.106592818641109, 1.0270677599391431],\n",
       "    [1.394933807225261, 4.106602064596199, 1.0270991731575978]],\n",
       "   'elements': ['Ba', 'Ba', 'Mg', 'H', 'H', 'H', 'H', 'H', 'H'],\n",
       "   'abc': [5.71781, 5.717856, 4.52962],\n",
       "   'angles': [89.9998, 89.999, 119.9994],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.23,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[88.2, 16.2, 20.8, -0.0, -8.0, 0.0],\n",
       "   [16.2, 88.2, 20.8, 0.0, 8.0, 0.0],\n",
       "   [20.8, 20.8, 78.5, -0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 36.0, -0.0, -8.0],\n",
       "   [-8.0, 8.0, 0.0, -0.0, 32.5, -0.0],\n",
       "   [0.0, 0.0, -0.0, -8.0, -0.0, 32.5]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -2.6361,\n",
       "  'epsx': 4.7464,\n",
       "  'epsy': 4.7464,\n",
       "  'epsz': 4.9211,\n",
       "  'mepsx': 3.9288,\n",
       "  'mepsy': 3.9352,\n",
       "  'mepsz': 4.0616,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 42.444,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '79683',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Ba',\n",
       "    'd',\n",
       "    '21.222',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '21.223',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-42.444'],\n",
       "   ['Mg',\n",
       "    'a',\n",
       "    '-4.005',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-4.016',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '8.02'],\n",
       "   ['H',\n",
       "    'i',\n",
       "    '0.6',\n",
       "    '0.891',\n",
       "    '1.695',\n",
       "    '0.891',\n",
       "    '-0.429',\n",
       "    '0.979',\n",
       "    '1.695',\n",
       "    '0.979',\n",
       "    '-0.171']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85665.xml target='_blank' >JVASP-85665</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.949,\n",
       "  'poisson': 0.19,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85665.zip,https://ndownloader.figshare.com/files/25255679',\n",
       "   'OPT-Bandst,JVASP-85665.zip,https://ndownloader.figshare.com/files/24009089',\n",
       "   'TBMBJ,JVASP-85665.zip,https://ndownloader.figshare.com/files/23704208',\n",
       "   'DFT-SCF,JVASP-85665.zip,https://ndownloader.figshare.com/files/23547164'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 41.17,\n",
       "  'shear_modulus_gv': 33.34,\n",
       "  'mbj_bandgap': 3.811,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-643370',\n",
       "  'search': '-Ba-H-Mg'},\n",
       " {'jid': 'JVASP-38540',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'LiYO3',\n",
       "  'formation_energy_peratom': -2.12237,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.6544475974581254, 0.0, -0.0],\n",
       "    [-0.0, 3.6544475974581254, -0.0],\n",
       "    [0.0, 0.0, 3.6544475974581254]],\n",
       "   'coords': [[1.827225, 1.827225, 1.827225],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.827225, 1.827225, 0.0],\n",
       "    [1.827225, 0.0, 1.827225],\n",
       "    [0.0, 1.827225, 1.827225]],\n",
       "   'elements': ['Li', 'Y', 'O', 'O', 'O'],\n",
       "   'abc': [3.65445, 3.65445, 3.65445],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 0.005,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 0.542,\n",
       "  'maxdiff_bz': 1.0096,\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -5.00669,\n",
       "  'epsx': 155.8336,\n",
       "  'epsy': 155.8336,\n",
       "  'epsz': 155.8336,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.717,\n",
       "  'max_efg': 16.305,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 3.92,\n",
       "  'p-Seebeck': 3.64,\n",
       "  'n-powerfact': 45.95000000000001,\n",
       "  'p-powerfact': 39.69,\n",
       "  'ncond': 2996474.6,\n",
       "  'pcond': 3000718.4,\n",
       "  'nkappa': 4175404500000000.0,\n",
       "  'pkappa': 4178730700000000.0,\n",
       "  'ehull': 0.4593,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['Y', 'a', '-0.0', '0.0', '0.0', '0.0', '0.0', '0.0', '0.0', '0.0', '-0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-8.153',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-8.153',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '16.305']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38540.xml target='_blank' >JVASP-38540</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.894,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38540.zip,https://ndownloader.figshare.com/files/24299360',\n",
       "   'OPT-Bandst,JVASP-38540.zip,https://ndownloader.figshare.com/files/23908214',\n",
       "   'DFT-SCF,JVASP-38540.zip,https://ndownloader.figshare.com/files/23356322'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-976283',\n",
       "  'search': '-Li-O-Y'},\n",
       " {'jid': 'JVASP-4591',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'Tl6TeO6',\n",
       "  'formation_energy_peratom': -0.85133,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.561,\n",
       "  'atoms': {'lattice_mat': [[6.5569376731884175,\n",
       "     0.2678261977368421,\n",
       "     -0.6841408692127217],\n",
       "    [-0.786146495288306, 6.515145071070242, -0.6841478240268778],\n",
       "    [0.2278590937762345, 0.2678331370927056, 6.5885929357799755]],\n",
       "   'coords': [[4.606919140175392, 3.237991932807684, 4.861605244245129],\n",
       "    [2.3227960759353006, 5.899564672025092, 3.8914348527204057],\n",
       "    [5.154468077368585, 5.066185971876154, 1.7631697247174247],\n",
       "    [1.3917308598246076, 3.8128180671923206, 0.3586947557548676],\n",
       "    [3.675853924064705, 1.1512453279749073, 1.3288651472795925],\n",
       "    [0.8441819226314131, 1.9846240281238448, 3.4571302752825783],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-0.35448865913586625, 6.412496027463923, 3.9790063964179305],\n",
       "    [5.706111204951688, 4.869046970616626, -0.9005558640023313],\n",
       "    [4.822802470219297, 0.677470721288172, 5.775800159165983],\n",
       "    [6.353138659135865, 0.6383139725360792, 1.241293603582071],\n",
       "    [0.292538795048312, 2.1817630293833696, 6.12085586400233],\n",
       "    [1.175847529780706, 6.373339278711832, -0.5555001591659858]],\n",
       "   'elements': ['Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Te',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.597973, 6.597975, 6.597967],\n",
       "   'angles': [93.8747, 93.8747, 93.8747],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 18.11,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[35.2, 18.3, 12.3, 0.0, -5.0, 3.1],\n",
       "   [18.3, 35.2, 12.3, 0.0, 5.0, -3.1],\n",
       "   [12.3, 12.3, 32.4, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 8.4, -3.1, -5.0],\n",
       "   [-5.0, 5.0, 0.0, -3.1, 7.3, 0.0],\n",
       "   [3.1, -3.1, 0.0, -5.0, 0.0, 7.3]],\n",
       "  'effective_masses_300K': {'p': [1.47, 1.42, 1.51], 'n': [0.68, 0.78, 0.62]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -2.03104,\n",
       "  'epsx': 7.6052,\n",
       "  'epsy': 7.4352,\n",
       "  'epsz': 7.7134,\n",
       "  'mepsx': 5.9087,\n",
       "  'mepsy': 5.7487,\n",
       "  'mepsz': 6.0105,\n",
       "  'modes': [-0.06,\n",
       "   0.04,\n",
       "   0.06,\n",
       "   27.06,\n",
       "   39.49,\n",
       "   39.49,\n",
       "   45.82,\n",
       "   45.87,\n",
       "   45.87,\n",
       "   51.44,\n",
       "   51.44,\n",
       "   53.62,\n",
       "   53.62,\n",
       "   55.34,\n",
       "   66.14,\n",
       "   87.88,\n",
       "   87.88,\n",
       "   95.8,\n",
       "   122.37,\n",
       "   122.37,\n",
       "   124.62,\n",
       "   128.82,\n",
       "   193.45,\n",
       "   193.45,\n",
       "   256.65,\n",
       "   256.65,\n",
       "   257.05,\n",
       "   347.32,\n",
       "   347.32,\n",
       "   358.86,\n",
       "   358.86,\n",
       "   385.56,\n",
       "   388.05,\n",
       "   502.98,\n",
       "   532.88,\n",
       "   532.88,\n",
       "   539.03,\n",
       "   539.03,\n",
       "   637.13],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.6933333333333334,\n",
       "  'avg_hole_mass': 1.4666666666666666,\n",
       "  'icsd': '37135',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -278.22,\n",
       "  'p-Seebeck': 349.72666666666663,\n",
       "  'n-powerfact': 3282.706666666667,\n",
       "  'p-powerfact': 1779.5233333333333,\n",
       "  'ncond': 40650.51333333333,\n",
       "  'pcond': 14435.340000000002,\n",
       "  'nkappa': 232640796666666.62,\n",
       "  'pkappa': 115415383333333.38,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['O',\n",
       "    'f',\n",
       "    '-54.626',\n",
       "    '12.219',\n",
       "    '-27.719',\n",
       "    '12.219',\n",
       "    '-38.723',\n",
       "    '18.39',\n",
       "    '-27.719',\n",
       "    '18.39',\n",
       "    '93.349'],\n",
       "   ['Te',\n",
       "    'a',\n",
       "    '-0.601',\n",
       "    '15.251',\n",
       "    '11.292',\n",
       "    '15.251',\n",
       "    '4.35',\n",
       "    '13.272',\n",
       "    '11.292',\n",
       "    '13.272',\n",
       "    '-3.749'],\n",
       "   ['Tl',\n",
       "    'f',\n",
       "    '-182.844',\n",
       "    '4.549',\n",
       "    '-162.296',\n",
       "    '4.549',\n",
       "    '-32.928',\n",
       "    '8.503',\n",
       "    '-162.296',\n",
       "    '8.503',\n",
       "    '215.772']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-4591.xml target='_blank' >JVASP-4591</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 8.443,\n",
       "  'poisson': 0.36,\n",
       "  'raw_files': ['FD-ELAST,JVASP-4591.zip,https://ndownloader.figshare.com/files/22980800',\n",
       "   'OPT-LOPTICS,JVASP-4591.zip,https://ndownloader.figshare.com/files/24038606',\n",
       "   'OPT-Bandst,JVASP-4591.zip,https://ndownloader.figshare.com/files/23721437',\n",
       "   'TBMBJ,JVASP-4591.zip,https://ndownloader.figshare.com/files/23570474',\n",
       "   'DFT-SCF,JVASP-4591.zip,https://ndownloader.figshare.com/files/23131058'],\n",
       "  'nat': 13,\n",
       "  'bulk_modulus_kv': 20.96,\n",
       "  'shear_modulus_gv': 8.59,\n",
       "  'mbj_bandgap': 2.229,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8387',\n",
       "  'search': '-O-Te-Tl'},\n",
       " {'jid': 'JVASP-86570',\n",
       "  'spg_number': '31',\n",
       "  'spg_symbol': 'Pmn2_1',\n",
       "  'formula': 'RePbClO4',\n",
       "  'formation_energy_peratom': -1.59866,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.172,\n",
       "  'atoms': {'lattice_mat': [[4.445116622531212, 0.0, 0.0],\n",
       "    [0.0, 5.753711212892776, 0.0],\n",
       "    [0.0, 0.0, 9.457347516114162]],\n",
       "   'coords': [[1.0928482130855448, 0.0, 1.2290694290176258],\n",
       "    [3.315408213085545, 2.876855, 8.22828057098237],\n",
       "    [3.1593830432684595, 2.876855, 3.0660578793891395],\n",
       "    [0.9368230432684294, 0.0, 6.391292120610859],\n",
       "    [2.963879978519145, 0.0, 4.356739727787665],\n",
       "    [0.7413199785191479, 2.876855, 5.100610272212334],\n",
       "    [2.844737080081046, 1.4115205554242374, 7.358592417580996],\n",
       "    [0.6221770800810458, 4.288375555424236, 2.098757582419005],\n",
       "    [2.79537568100839, 2.876855, 0.4486936903931161],\n",
       "    [2.832122191156379, 0.0, 1.2065342429801997],\n",
       "    [2.844737080081046, 4.342189444575764, 7.358592417580996],\n",
       "    [0.6221770800810458, 1.4653344445757635, 2.098757582419005],\n",
       "    [0.5728156810083899, 0.0, 9.008656309606886],\n",
       "    [0.6095621911563798, 2.876855, 8.250815757019799]],\n",
       "   'elements': ['Re',\n",
       "    'Re',\n",
       "    'Pb',\n",
       "    'Pb',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.44512, 5.75371, 9.45735],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.5,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[32.8, 18.1, 24.2, -0.0, 0.0, 0.0],\n",
       "   [18.1, 68.7, 23.3, -0.0, 0.0, 0.0],\n",
       "   [24.2, 23.3, 71.4, -0.0, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 17.7, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 9.4, -0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, -0.0, 22.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.81764,\n",
       "  'epsx': 5.4156,\n",
       "  'epsy': 5.6937,\n",
       "  'epsz': 5.6624,\n",
       "  'mepsx': 4.3549,\n",
       "  'mepsy': 4.4806,\n",
       "  'mepsz': 4.5427,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '171147',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86570.xml target='_blank' >JVASP-86570</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '31',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 6.767,\n",
       "  'poisson': 0.28,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86570.zip,https://ndownloader.figshare.com/files/25254812',\n",
       "   'OPT-Bandst,JVASP-86570.zip,https://ndownloader.figshare.com/files/24009233',\n",
       "   'TBMBJ,JVASP-86570.zip,https://ndownloader.figshare.com/files/23704688',\n",
       "   'DFT-SCF,JVASP-86570.zip,https://ndownloader.figshare.com/files/23567984'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 33.79,\n",
       "  'shear_modulus_gv': 17.05,\n",
       "  'mbj_bandgap': 3.719,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-560625',\n",
       "  'search': '-Cl-O-Pb-Re'},\n",
       " {'jid': 'JVASP-38312',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RbF3',\n",
       "  'formation_energy_peratom': -1.28311,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.053458238326256, 0.0, 0.0],\n",
       "    [0.0, 4.053458238326256, 0.0],\n",
       "    [-0.0, 0.0, 4.053458238326256]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 2.02673, 2.02673],\n",
       "    [2.02673, 0.0, 2.02673],\n",
       "    [2.02673, 2.02673, 0.0]],\n",
       "   'elements': ['Rb', 'F', 'F', 'F'],\n",
       "   'abc': [4.05346, 4.05346, 4.05346],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 0.094,\n",
       "  'elastic_tensor': [[32.8, 22.1, 22.1, 0.0, 0.0, 0.0],\n",
       "   [22.1, 32.8, 22.1, 0.0, 0.0, 0.0],\n",
       "   [22.1, 22.1, 32.8, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 3.2, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 3.2, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 3.2]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 0.3527,\n",
       "  'maxdiff_bz': 0.3618,\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -0.82408,\n",
       "  'epsx': 76.4956,\n",
       "  'epsy': 76.4956,\n",
       "  'epsz': 76.4956,\n",
       "  'mepsx': 213.5027,\n",
       "  'mepsy': 213.4757,\n",
       "  'mepsz': 213.5146,\n",
       "  'modes': [-61.79, -0.14, -0.14, 130.31, 173.22],\n",
       "  'magmom_outcar': 1.798,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 31.67854663,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 30.0012477,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 1.67729893,\n",
       "  'max_ir_mode': 0.08,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 7.16,\n",
       "  'p-Seebeck': 8.23,\n",
       "  'n-powerfact': 21.64,\n",
       "  'p-powerfact': 28.59,\n",
       "  'ncond': 422146.68,\n",
       "  'pcond': 422539.8499999999,\n",
       "  'nkappa': 729392280000000.1,\n",
       "  'pkappa': 733541550000000.0,\n",
       "  'ehull': 0.3443,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['F',\n",
       "    'c',\n",
       "    '230.888',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-115.444',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-115.444']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38312.xml target='_blank' >JVASP-38312</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.552,\n",
       "  'poisson': 0.43,\n",
       "  'raw_files': ['FD-ELAST,JVASP-38312.zip,https://ndownloader.figshare.com/files/23075327',\n",
       "   'DFPT,JVASP-38312.zip,https://ndownloader.figshare.com/files/22954391',\n",
       "   'OPT-LOPTICS,JVASP-38312.zip,https://ndownloader.figshare.com/files/24296816',\n",
       "   'OPT-Bandst,JVASP-38312.zip,https://ndownloader.figshare.com/files/23884757',\n",
       "   'TBMBJ,JVASP-38312.zip,https://ndownloader.figshare.com/files/23663651',\n",
       "   'DFT-SCF,JVASP-38312.zip,https://ndownloader.figshare.com/files/23361578'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 25.67,\n",
       "  'shear_modulus_gv': 4.06,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-975312',\n",
       "  'search': '-F-Rb'},\n",
       " {'jid': 'JVASP-98226',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'RbBi',\n",
       "  'formation_energy_peratom': -0.44628,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.413,\n",
       "  'atoms': {'lattice_mat': [[7.508874888156311, 0.0, 0.0],\n",
       "    [0.0, 12.800955548917335, -5.539353457086648],\n",
       "    [0.0, -0.0786169298905789, 14.806528618427095]],\n",
       "   'coords': [[0.9875318793656723, 6.976465543017523, 9.501756993334336],\n",
       "    [4.729510071218809, 4.5313225780783535, 11.04786242310441],\n",
       "    [6.533794928781191, 10.931802578078265, 8.278187423104448],\n",
       "    [2.7793599287811923, 8.191017421921735, -1.7806824231044578],\n",
       "    [2.2633796508782953, 0.3979408387647418, 5.651077196687168],\n",
       "    [6.0178146508782895, 5.923919161235258, 6.385777803312827],\n",
       "    [5.24549034912171, 12.324399161235265, 3.6161028033128244],\n",
       "    [1.4910553491217058, 6.798420838764735, 2.8814021966871706],\n",
       "    [0.9750750712188091, 1.7905374219216417, 0.9889925768955822],\n",
       "    [4.3207320174835235, 3.961139280945826, 3.374093385443479],\n",
       "    [6.942572982516476, 10.361619280945824, 0.604418385443479],\n",
       "    [3.188137982516473, 8.761200719054175, 5.893086614556519],\n",
       "    [2.7669031206343275, 0.5759855430175174, 12.271431993334337],\n",
       "    [6.5213381206343275, 5.7458744569824844, -0.23457699333433124],\n",
       "    [4.741966879365672, 12.146354456982477, -3.004251993334328],\n",
       "    [0.5662970174835263, 2.3607207190541795, 8.662761614556517],\n",
       "    [2.659548328399652, 10.384457286130568, 9.218288419574147],\n",
       "    [6.413983328399653, 8.738362713869432, -2.720783419574141],\n",
       "    [2.8744137243618724, 4.671837196140122, -0.39868775137676116],\n",
       "    [6.628848724361876, 1.6500228038598788, 12.435542751376762],\n",
       "    [4.634456275638124, 8.05050280385988, 9.665867751376762],\n",
       "    [0.8800212756381263, 11.07231719614012, -3.1683627513767596],\n",
       "    [0.49443292235936703, 3.422551730790298, 4.338987781441301],\n",
       "    [3.260002077640632, 9.823031730790305, 1.5693127814412988],\n",
       "    [7.014437077640632, 9.299788269209694, 4.928192218558691],\n",
       "    [2.227157518316874, 4.880716560042206, 6.414591449021488],\n",
       "    [5.981592518316877, 1.4411434399577976, 5.622263550978512],\n",
       "    [5.2817124816831225, 7.841623439957801, 2.8525885509785103],\n",
       "    [1.5272774816831243, 11.2811965600422, 3.6449164490214914],\n",
       "    [1.0948866716003478, 3.983977286130567, 11.987963419574148],\n",
       "    [4.248867922359368, 2.8993082692097016, 7.697867218558688],\n",
       "    [4.849321671600347, 2.3378827138694307, 0.04889158042585961]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi'],\n",
       "   'abc': [7.50887, 13.948081, 14.806739],\n",
       "   'angles': [113.7038, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.42392,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '55066',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98226.xml target='_blank' >JVASP-98226</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.509,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 32,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-31105',\n",
       "  'search': '-Bi-Rb'},\n",
       " {'jid': 'JVASP-85785',\n",
       "  'spg_number': '7',\n",
       "  'spg_symbol': 'Pc',\n",
       "  'formula': 'KH2I3O',\n",
       "  'formation_energy_peratom': -0.88515,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.811,\n",
       "  'atoms': {'lattice_mat': [[4.110159269994591, 0.0, -2.014820165715461],\n",
       "    [0.0, 9.992310687417875, 0.0],\n",
       "    [-0.0143240672131733, 0.0, 9.39656402099809]],\n",
       "   'coords': [[0.08966686378732788, 2.3896475204505307, 5.743592739950259],\n",
       "    [0.09682686378732788, 7.602662479549469, 1.0453127399502595],\n",
       "    [3.0224394973052395, 1.939134023218725, 6.7290771911515215],\n",
       "    [3.02959949730524, 8.053175976781286, 2.030797191151512],\n",
       "    [2.896546321621231, 3.484621752534679, 6.53002069495169],\n",
       "    [2.9037063216212307, 6.507688247465313, 1.8317406949516921],\n",
       "    [1.3958355080583968, 5.359898358394785, 7.859331821167763],\n",
       "    [1.402995508058397, 4.632411641605215, 3.161051821167767],\n",
       "    [1.5372580964069773, 7.539263804667427, 5.816092876302852],\n",
       "    [1.5444180964069774, 2.4530461953325724, 1.1178128763028492],\n",
       "    [1.6127934138706812, 9.73871433678407, 3.8084094126136283],\n",
       "    [1.6056334138706814, 0.2535956632159389, 8.506689412613625],\n",
       "    [2.8239497567901677, 2.6261651060274476, 6.055060006682257],\n",
       "    [2.831109756790168, 7.3661448939725584, 1.3567800066822608]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.577435, 9.99231, 9.396571],\n",
       "   'angles': [90.0, 116.2016, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 13.36,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[20.4, 9.6, 12.3, 0.0, 4.2, 0.0],\n",
       "   [9.6, 19.3, 7.8, 0.0, 0.2, 0.0],\n",
       "   [12.3, 7.8, 16.2, 0.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 6.7, -0.0, 3.3],\n",
       "   [4.2, 0.2, -0.0, -0.0, 6.4, 0.0],\n",
       "   [0.0, 0.0, 0.0, 3.3, 0.0, 9.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -1.962,\n",
       "  'epsx': 3.2465,\n",
       "  'epsy': 9.6596,\n",
       "  'epsz': 8.7492,\n",
       "  'mepsx': 2.688,\n",
       "  'mepsy': 6.665,\n",
       "  'mepsz': 6.0858,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '26338',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85785.xml target='_blank' >JVASP-85785</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '7',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.771,\n",
       "  'poisson': 0.31,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85785.zip,https://ndownloader.figshare.com/files/25256666',\n",
       "   'OPT-Bandst,JVASP-85785.zip,https://ndownloader.figshare.com/files/24010004',\n",
       "   'TBMBJ,JVASP-85785.zip,https://ndownloader.figshare.com/files/23704337',\n",
       "   'DFT-SCF,JVASP-85785.zip,https://ndownloader.figshare.com/files/23566160'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 12.81,\n",
       "  'shear_modulus_gv': 6.35,\n",
       "  'mbj_bandgap': 2.462,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-696649',\n",
       "  'search': '-H-I-K-O'},\n",
       " {'jid': 'JVASP-87103',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'HoCoSi2',\n",
       "  'formation_energy_peratom': -0.74274,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.9741328286545756, 0.0, -0.0],\n",
       "    [-0.0, 3.895699768896396, -0.9542669290111128],\n",
       "    [0.0, -0.007838680216692, 8.397035712574409]],\n",
       "   'coords': [[0.9935325, 3.4696139565677337, 5.735329018677478],\n",
       "    [2.9805975, 0.41824604343226485, 1.7074409813225222],\n",
       "    [0.9935325, 2.640835587570902, 2.3519038541798283],\n",
       "    [2.9805975, 1.2470244124290981, 5.090866145820172],\n",
       "    [2.9805975, 2.9180820648453714, 3.4837444704817044],\n",
       "    [0.9935325, 0.9697779351546295, 3.9590255295182963],\n",
       "    [2.9805975, 1.7744575530481363, 7.244052992857727],\n",
       "    [0.9935325, 2.113402446951864, 0.19871700714227203]],\n",
       "   'elements': ['Ho', 'Ho', 'Co', 'Co', 'Si', 'Si', 'Si', 'Si'],\n",
       "   'abc': [3.97413, 4.010874, 8.397044],\n",
       "   'angles': [103.8173, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 95,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -4.38671,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '67010,623893',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87103.xml target='_blank' >JVASP-87103</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 7.155,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-87103.zip,https://ndownloader.figshare.com/files/24011849',\n",
       "   'DFT-SCF,JVASP-87103.zip,https://ndownloader.figshare.com/files/23568983'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8743',\n",
       "  'search': '-Co-Ho-Si'},\n",
       " {'jid': 'JVASP-38306',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RbLiO3',\n",
       "  'formation_energy_peratom': -0.50274,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.106219888063832, 0.0, 0.0],\n",
       "    [0.0, 4.106219888063832, -0.0],\n",
       "    [0.0, -0.0, 4.106219888063832]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.05311, 2.05311, 2.05311],\n",
       "    [2.05311, 2.05311, 0.0],\n",
       "    [2.05311, 0.0, 2.05311],\n",
       "    [0.0, 2.05311, 2.05311]],\n",
       "   'elements': ['Rb', 'Li', 'O', 'O', 'O'],\n",
       "   'abc': [4.10622, 4.10622, 4.10622],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.0,\n",
       "  'spillage': 0.2,\n",
       "  'elastic_tensor': [[63.5, 29.3, 29.3, 0.0, 0.0, 0.0],\n",
       "   [29.3, 63.5, 29.3, 0.0, -0.0, -0.0],\n",
       "   [29.3, 29.3, 63.5, -0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, -3.9, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -3.9, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 0.0, -3.9]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 0.3265,\n",
       "  'maxdiff_bz': 0.3494,\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -2.36342,\n",
       "  'epsx': 125.6367,\n",
       "  'epsy': 125.6367,\n",
       "  'epsz': 125.6367,\n",
       "  'mepsx': 213.3906,\n",
       "  'mepsy': 213.4225,\n",
       "  'mepsz': 213.8802,\n",
       "  'modes': [-1.15, 37.85, 151.16, 189.94, 416.4],\n",
       "  'magmom_outcar': 3.3070000000000004,\n",
       "  'max_efg': 35.629,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 2.73,\n",
       "  'p-Seebeck': 2.6,\n",
       "  'n-powerfact': 9.7,\n",
       "  'p-powerfact': 8.8,\n",
       "  'ncond': 1305611.3,\n",
       "  'pcond': 1306209.0,\n",
       "  'nkappa': 1844691600000000.0,\n",
       "  'pkappa': 1848335900000000.0,\n",
       "  'ehull': 0.7489,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['Li',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '17.815',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '17.815',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-35.629']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38306.xml target='_blank' >JVASP-38306</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.368,\n",
       "  'poisson': 0.52,\n",
       "  'raw_files': ['FD-ELAST,JVASP-38306.zip,https://ndownloader.figshare.com/files/23075297',\n",
       "   'OPT-LOPTICS,JVASP-38306.zip,https://ndownloader.figshare.com/files/24296777',\n",
       "   'OPT-Bandst,JVASP-38306.zip,https://ndownloader.figshare.com/files/23884733',\n",
       "   'TBMBJ,JVASP-38306.zip,https://ndownloader.figshare.com/files/23663639',\n",
       "   'DFT-SCF,JVASP-38306.zip,https://ndownloader.figshare.com/files/23361542'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 40.7,\n",
       "  'shear_modulus_gv': 4.5,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-975291',\n",
       "  'search': '-Li-O-Rb'},\n",
       " {'jid': 'JVASP-42221',\n",
       "  'spg_number': '1',\n",
       "  'spg_symbol': 'P1',\n",
       "  'formula': 'V2O3F',\n",
       "  'formation_energy_peratom': -2.65354,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-4.640178770271136,\n",
       "     0.0118479520833926,\n",
       "     0.0202541838721755],\n",
       "    [-0.0037329321999053, -5.833980962618532, -0.0081882830835586],\n",
       "    [0.3094800809745981, 2.8885598561237837, 9.294926303810191]],\n",
       "   'coords': [[-2.4455938532402866, -4.314316219923716, 2.1675065525854498],\n",
       "    [-2.032150538531895, 1.344684999408498, 6.934640336342732],\n",
       "    [-2.0697520082403518, -1.5203517231010386, 2.5163150227850815],\n",
       "    [-1.9483469412181897, -1.3792592588820745, 6.987693111566663],\n",
       "    [-4.415250282411673, 0.04711813218790249, 4.610576102531014],\n",
       "    [0.24032736839878638, -0.07116749115860886, 9.209529269849094],\n",
       "    [-0.20852524784631998, 0.049613976544862555, 0.045022383992062646],\n",
       "    [-4.477741003077399, -2.983612059563359, 4.728773305144545],\n",
       "    [-3.4904545364858097, 1.4415346041416972, 5.612585429367792],\n",
       "    [-3.7307772844123983, -4.370037388650807, 0.9037969826346604],\n",
       "    [-3.1513210572611556, -2.923043861781008, 3.2904067172040192],\n",
       "    [-2.9983407226676104, -0.03572350035089919, 7.897070298672893],\n",
       "    [-3.088197517530152, 0.0006813326171713297, 3.224730763875988],\n",
       "    [-1.1208854157058834, -0.01204420259851597, 6.00077445431015],\n",
       "    [-1.2215995553789984, -2.92842354197548, 6.086895644804517],\n",
       "    [-1.3871802872373329, -0.006314444432358842, 1.4590641993823157],\n",
       "    [-0.6449854479366478, 1.4554577874157206, 8.386351142099503],\n",
       "    [-0.6950118400173464, -1.4901032409035866, 8.3537483219312],\n",
       "    [-0.7408841991004218, -1.4938276414398652, 3.7809909422861754],\n",
       "    [-1.3529956138946035, -2.9115471878901964, 1.3908877713266783],\n",
       "    [-3.483505700012184, -1.458272651929554, 5.606859338972858],\n",
       "    [-0.8332232745105315, -4.372675932820986, 3.6616658254948344],\n",
       "    [-3.005680626935986, -2.9163387488902033, 7.909666688608576],\n",
       "    [-3.7092147745656154, -1.4378817478736567, 0.9224243739811436]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.640239, 5.833987, 9.738341],\n",
       "   'angles': [107.3361, 91.5389, 90.11],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -6.15822,\n",
       "  'epsx': 177.8159,\n",
       "  'epsy': 168.7149,\n",
       "  'epsz': 190.3007,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 11.173,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -11.406666666666666,\n",
       "  'p-Seebeck': -12.116666666666667,\n",
       "  'n-powerfact': 16.94666666666667,\n",
       "  'p-powerfact': 17.846666666666668,\n",
       "  'ncond': 65825.45,\n",
       "  'pcond': 65535.649999999994,\n",
       "  'nkappa': 83695031666666.67,\n",
       "  'pkappa': 83891029333333.36,\n",
       "  'ehull': 0.0244,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42221.xml target='_blank' >JVASP-42221</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '1',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 4.459,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-42221.zip,https://ndownloader.figshare.com/files/24811922',\n",
       "   'OPT-Bandst,JVASP-42221.zip,https://ndownloader.figshare.com/files/23937797',\n",
       "   'DFT-SCF,JVASP-42221.zip,https://ndownloader.figshare.com/files/23375540'],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-780649',\n",
       "  'search': '-F-O-V'},\n",
       " {'jid': 'JVASP-85713',\n",
       "  'spg_number': '26',\n",
       "  'spg_symbol': 'Pmc2_1',\n",
       "  'formula': 'LiHS',\n",
       "  'formation_energy_peratom': -0.84152,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.501,\n",
       "  'atoms': {'lattice_mat': [[6.077481786895317, 0.0, 0.0],\n",
       "    [0.0, 3.9036155056882627, 0.0],\n",
       "    [0.0, 0.0, 7.803721255607413]],\n",
       "   'coords': [[1.5196622849727328, 1.972788519290585, 1.9269192380428712],\n",
       "    [4.5578177150272685, 1.972788519290585, 1.9269192380428712],\n",
       "    [4.5578177150272685, 1.930831480709414, 5.8287792380428725],\n",
       "    [1.5196622849727328, 1.930831480709414, 5.8287792380428725],\n",
       "    [0.0, -0.00782397078424776, 7.301554823849933],\n",
       "    [0.0, 0.00782397078424698, 3.399694823849925],\n",
       "    [3.03874, 3.4447978663677254, 3.920006253407902],\n",
       "    [3.03874, 0.45882213363227514, 0.018146253407903486],\n",
       "    [0.0, -0.023276313415194514, 5.950429207435336],\n",
       "    [0.0, 0.02327631341519334, 2.0485692074353317],\n",
       "    [3.03874, 2.094117559277065, 3.888397944701129],\n",
       "    [3.03874, 1.8095024407229365, 7.79025794470113]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [6.07748, 3.90362, 7.80372],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[53.4, 14.9, 3.4, 0.0, 0.0, 0.0],\n",
       "   [14.9, 40.6, 15.1, -0.0, -0.0, -0.0],\n",
       "   [3.4, 15.1, 52.4, -0.0, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, -5.7, 0.0, -0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -6.3, 0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 0.0, 2.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.12448,\n",
       "  'epsx': 3.4243,\n",
       "  'epsy': 3.5999,\n",
       "  'epsz': 3.5956,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '98020',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0002,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85713.xml target='_blank' >JVASP-85713</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '26',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 1.436,\n",
       "  'poisson': 0.28,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85713.zip,https://ndownloader.figshare.com/files/25256204',\n",
       "   'OPT-Bandst,JVASP-85713.zip,https://ndownloader.figshare.com/files/24009530',\n",
       "   'DFT-SCF,JVASP-85713.zip,https://ndownloader.figshare.com/files/23566040'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 23.69,\n",
       "  'shear_modulus_gv': 5.55,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-644419',\n",
       "  'search': '-H-Li-S'},\n",
       " {'jid': 'JVASP-87207',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'MnSe2O6',\n",
       "  'formation_energy_peratom': -1.13327,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.364,\n",
       "  'atoms': {'lattice_mat': [[5.110667335158596, 0.0, -0.0873583759836766],\n",
       "    [0.0, 6.651073320515558, 0.0],\n",
       "    [0.0039226993100998, 0.0, 7.317468399549274]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.557295, 3.325535, 3.615055],\n",
       "    [2.4785330139321786, 5.479319755697545, 5.8485615230012],\n",
       "    [5.031908013932182, 4.497285244302455, 2.146146523001198],\n",
       "    [2.636056986067818, 1.1717502443024566, 1.3815484769988047],\n",
       "    [0.0826819860678195, 2.15378475569754, 5.0839634769988],\n",
       "    [4.10072621184422, 1.51956652722274, 0.509928459461629],\n",
       "    [3.567238788155779, 4.845101527222741, 3.0177665405383705],\n",
       "    [3.5575594120235214, 5.56654873127587, 7.24391675648251],\n",
       "    [2.8463106450825273, 3.8273152284957423, 5.426183833677658],\n",
       "    [1.0002644120235211, 4.410056268724129, 3.628861756482513],\n",
       "    [1.5473512118442188, 1.8059684727772591, 4.212343459461629],\n",
       "    [1.0138637881557808, 5.1315034727772595, 6.720181540538371],\n",
       "    [0.2890156450825257, 6.149289771504257, 1.8111288336776588],\n",
       "    [2.2682793549174747, 2.823754771504258, 1.803926166322342],\n",
       "    [4.825574354917472, 0.501780228495741, 5.418981166322342],\n",
       "    [1.557030587976479, 1.0845279197941122, -0.01380675648251435],\n",
       "    [4.114325587976478, 2.2410137312758716, 3.6012482435174897]],\n",
       "   'elements': ['Mn',\n",
       "    'Mn',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.111417, 6.65107, 7.317471],\n",
       "   'angles': [90.0, 90.9486, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[36.1, 27.8, 30.8, 0.0, -1.7, 0.0],\n",
       "   [27.8, 146.4, 19.3, -0.0, -6.3, -0.0],\n",
       "   [30.8, 19.3, 61.0, 0.0, -1.7, 0.0],\n",
       "   [0.0, -0.0, 0.0, 21.7, 0.0, -10.0],\n",
       "   [-1.7, -6.3, -1.7, 0.0, 36.4, -0.0],\n",
       "   [-0.0, -0.0, 0.0, -10.0, -0.0, 57.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.3099,\n",
       "  'epsx': 75.266,\n",
       "  'epsy': 36.331,\n",
       "  'epsz': 43.0272,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 5.752,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '69801',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0121,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87207.xml target='_blank' >JVASP-87207</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.124,\n",
       "  'poisson': 0.22,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-87207.zip,https://ndownloader.figshare.com/files/25258304',\n",
       "   'OPT-Bandst,JVASP-87207.zip,https://ndownloader.figshare.com/files/24011996',\n",
       "   'DFT-SCF,JVASP-87207.zip,https://ndownloader.figshare.com/files/23569157'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 44.37,\n",
       "  'shear_modulus_gv': 34.14,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-31983',\n",
       "  'search': '-Mn-O-Se'},\n",
       " {'jid': 'JVASP-90168',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'UInPt',\n",
       "  'formation_energy_peratom': -0.47845,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -4.14941408658198],\n",
       "    [-3.704453130785467, -6.416300025276129, 0.0],\n",
       "    [-3.703734089795634, 6.415884183514668, 0.0]],\n",
       "   'coords': [[-2.1638071519132605, -3.747826486760361, -2.074705],\n",
       "    [-3.0808352597757636, 0.00010934475412067208, -2.074705],\n",
       "    [-5.8676661233885135, -2.668446064055584, -2.074705],\n",
       "    [-0.9279336037678537, -1.6072292464152176, 0.0],\n",
       "    [-5.552687741176873, -2.8598646303142538e-05, 0.0],\n",
       "    [-4.631861804840073, -4.809207802726975, 0.0],\n",
       "    [-3.703763918721539, 2.1384370065607095, 0.0],\n",
       "    [-3.704356047646572, -2.1387530251767792, 0.0],\n",
       "    [-0.0001616082195845241, -0.00027991383366501144, -2.074705]],\n",
       "   'elements': ['U', 'U', 'U', 'In', 'In', 'In', 'Pt', 'Pt', 'Pt'],\n",
       "   'abc': [4.14941, 7.408904, 7.40818],\n",
       "   'angles': [120.0032, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.912,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[160.3, 81.6, 109.6, -0.0, 0.0, -0.0],\n",
       "   [81.6, 160.3, 109.6, 0.0, -0.0, -0.0],\n",
       "   [109.6, 109.6, 166.9, 0.0, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 39.3, -0.0, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 54.9, 0.0],\n",
       "   [-0.0, -0.0, 0.0, -0.0, 0.0, 54.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -4.0747,\n",
       "  'epsx': 156.2333,\n",
       "  'epsy': 156.2339,\n",
       "  'epsz': 144.0673,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 6.299,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0399,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90168.xml target='_blank' >JVASP-90168</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 13.84,\n",
       "  'poisson': 0.35,\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 121.01,\n",
       "  'shear_modulus_gv': 42.27,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078582',\n",
       "  'search': '-In-Pt-U'},\n",
       " {'jid': 'JVASP-37035',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'TiFeCoAs',\n",
       "  'formation_energy_peratom': -0.34463,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.920865223038774, 2.920865223038774, -0.0],\n",
       "    [2.920865223038774, 0.0, -2.920865223038774],\n",
       "    [-0.0, 2.920865223038774, -2.920865223038774]],\n",
       "   'coords': [[2.92087, 2.92087, -2.92087],\n",
       "    [4.381304999999999, 4.381304999999999, -4.381304999999999],\n",
       "    [1.460435, 1.460435, -1.460435],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ti', 'Fe', 'Co', 'As'],\n",
       "   'abc': [4.130734, 4.130734, 4.130734],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.994,\n",
       "  'spillage': 0.011,\n",
       "  'elastic_tensor': [[125.4, 216.3, 216.3, -0.0, -0.0, -0.0],\n",
       "   [216.3, 125.4, 216.3, -0.0, -0.0, 0.0],\n",
       "   [216.3, 216.3, 125.4, -0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 47.0, -0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, -0.0, 47.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 0.0, 47.0]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 0.533,\n",
       "  'maxdiff_bz': 0.5432,\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -4.62609,\n",
       "  'epsx': 78.0317,\n",
       "  'epsy': 78.0317,\n",
       "  'epsz': 78.0317,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-102.91,\n",
       "   -83.07,\n",
       "   0.17,\n",
       "   0.17,\n",
       "   60.64,\n",
       "   114.57,\n",
       "   126.25,\n",
       "   153.15,\n",
       "   166.51,\n",
       "   179.15,\n",
       "   220.49,\n",
       "   245.55,\n",
       "   268.87],\n",
       "  'magmom_outcar': 2.0309999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 2.76,\n",
       "  'p-Seebeck': 6.29,\n",
       "  'n-powerfact': 5.1,\n",
       "  'p-powerfact': 26.59,\n",
       "  'ncond': 668992.76,\n",
       "  'pcond': 671337.32,\n",
       "  'nkappa': 1260045100000000.2,\n",
       "  'pkappa': 1259815999999999.8,\n",
       "  'ehull': 0.1494,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37035.xml target='_blank' >JVASP-37035</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 7.915,\n",
       "  'poisson': 0.21,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37035.zip,https://ndownloader.figshare.com/files/23037944',\n",
       "   'OPT-LOPTICS,JVASP-37035.zip,https://ndownloader.figshare.com/files/24290432',\n",
       "   'OPT-Bandst,JVASP-37035.zip,https://ndownloader.figshare.com/files/23885246',\n",
       "   'DFT-SCF,JVASP-37035.zip,https://ndownloader.figshare.com/files/23353121'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 186.0,\n",
       "  'shear_modulus_gv': 10.02,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-998974',\n",
       "  'search': '-As-Co-Fe-Ti'},\n",
       " {'jid': 'JVASP-97801',\n",
       "  'spg_number': '127',\n",
       "  'spg_symbol': 'P4/mbm',\n",
       "  'formula': 'Yb2InCu2',\n",
       "  'formation_energy_peratom': -0.47749,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.7179429024723025, -0.0, 0.0],\n",
       "    [0.0, 7.429305524003311, 0.0],\n",
       "    [-0.0, -0.0, 7.429305524003311]],\n",
       "   'coords': [[1.85897, 1.3157702154829378, 5.030425215482938],\n",
       "    [1.85897, 2.3988847845170627, 1.3157702154829378],\n",
       "    [1.85897, 5.030425215482938, 6.113539784517062],\n",
       "    [1.85897, 6.113539784517062, 2.3988847845170627],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 3.714655, 3.714655],\n",
       "    [0.0, 2.8378719469140528, 6.552526946914054],\n",
       "    [0.0, 0.8767830530859476, 2.8378719469140528],\n",
       "    [0.0, 6.552526946914054, 4.591438053085946],\n",
       "    [0.0, 4.591438053085946, 0.8767830530859476]],\n",
       "   'elements': ['Yb', 'Yb', 'Yb', 'Yb', 'In', 'In', 'Cu', 'Cu', 'Cu', 'Cu'],\n",
       "   'abc': [3.71794, 7.42931, 7.42931],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.29583,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '107315',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97801.xml target='_blank' >JVASP-97801</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '127',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 9.516,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-21500',\n",
       "  'search': '-Cu-In-Yb'},\n",
       " {'jid': 'JVASP-64946',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BeNi4Ru',\n",
       "  'formation_energy_peratom': 0.21646,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 3.2684522722369826, 3.2684522722369826],\n",
       "    [3.2684522722369826, -0.0, 3.2684522722369826],\n",
       "    [3.2684522722369826, 3.2684522722369826, -0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.088059212893892, 2.4488440555561453, 2.4488440555561453],\n",
       "    [2.4488440555561453, 2.4488440555561453, 4.088059212893892],\n",
       "    [4.088059212893892, 4.088059212893892, 4.088059212893892],\n",
       "    [2.4488440555561453, 4.088059212893892, 2.4488440555561453],\n",
       "    [1.634225, 1.634225, 1.634225]],\n",
       "   'elements': ['Be', 'Ni', 'Ni', 'Ni', 'Ni', 'Ru'],\n",
       "   'abc': [4.622286, 4.622286, 4.622286],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.533,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1600,\n",
       "  'optb88vdw_total_energy': -2.10996,\n",
       "  'epsx': 300.0427,\n",
       "  'epsy': 300.0427,\n",
       "  'epsz': 300.0427,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.589,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.3723,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64946.xml target='_blank' >JVASP-64946</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.2,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64946.zip,https://ndownloader.figshare.com/files/24864272',\n",
       "   'OPT-Bandst,JVASP-64946.zip,https://ndownloader.figshare.com/files/23975870',\n",
       "   'DFT-SCF,JVASP-64946.zip,https://ndownloader.figshare.com/files/23489405'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-8cc76b7553174982',\n",
       "  'search': '-Be-Ni-Ru'},\n",
       " {'jid': 'JVASP-85922',\n",
       "  'spg_number': '72',\n",
       "  'spg_symbol': 'Ibam',\n",
       "  'formula': 'Eu2I2O',\n",
       "  'formation_energy_peratom': -1.88116,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.376027788029495,\n",
       "     -8.8891897e-09,\n",
       "     -2.320453391752046],\n",
       "    [-1.450521349707264, 6.440484826606687, -3.3605694582902883],\n",
       "    [0.164325440079794, -0.1698021817872918, 7.768528429787961]],\n",
       "   'coords': [[4.137770447894026, 3.525024532883848, 2.198551746636121],\n",
       "    [2.147784171854732, 4.931527260278488, -2.411830054314936],\n",
       "    [1.9420558281452716, 1.339152739721513, 4.499340054314935],\n",
       "    [-0.04793044789402613, 2.745655467116154, -0.11104174663612167],\n",
       "    [0.7970562328741153, -0.03357838040887231, 1.8466176536612375],\n",
       "    [3.0844619316734634, 1.7451741996932393, -0.2417404292806847],\n",
       "    [1.0053780683265363, 4.525505800306758, 2.329250429280683],\n",
       "    [3.2927837671258837, 6.304258380408874, 0.24089234633875928],\n",
       "    [3.3067625, 3.22024, -3.4206225000000003],\n",
       "    [0.6187475, 3.22024, -2.2603975]],\n",
       "   'elements': ['Eu', 'Eu', 'Eu', 'Eu', 'I', 'I', 'I', 'I', 'O', 'O'],\n",
       "   'abc': [5.855441, 7.407916, 7.772123],\n",
       "   'angles': [118.4616, 112.129, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[117.0, 47.4, 15.4, -0.0, 0.0, 0.0],\n",
       "   [47.4, 44.9, 23.5, -0.0, 0.0, 0.0],\n",
       "   [15.4, 23.5, 79.6, -0.0, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 37.8, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -38.2, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 11.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -3.15919,\n",
       "  'epsx': 61.8944,\n",
       "  'epsy': 61.6144,\n",
       "  'epsz': 65.2231,\n",
       "  'mepsx': 69.6708,\n",
       "  'mepsy': 88.8427,\n",
       "  'mepsz': 85.9413,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '416020',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2106,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85922.xml target='_blank' >JVASP-85922</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '72',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 7.115,\n",
       "  'poisson': 0.32,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85922.zip,https://ndownloader.figshare.com/files/25257326',\n",
       "   'OPT-Bandst,JVASP-85922.zip,https://ndownloader.figshare.com/files/24010580',\n",
       "   'TBMBJ,JVASP-85922.zip,https://ndownloader.figshare.com/files/23704391',\n",
       "   'DFT-SCF,JVASP-85922.zip,https://ndownloader.figshare.com/files/23566370'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 46.01,\n",
       "  'shear_modulus_gv': 12.49,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-558258',\n",
       "  'search': '-Eu-I-O'},\n",
       " {'jid': 'JVASP-98932',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'NaH2SO4',\n",
       "  'formation_energy_peratom': -1.42011,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.239,\n",
       "  'atoms': {'lattice_mat': [[6.416398647806032, 0.0, -0.0],\n",
       "    [0.0, 10.639702759896428, 0.0],\n",
       "    [0.0, 0.0, 10.516697200164788]],\n",
       "   'coords': [[3.6172087776764568, 0.632420189360274, 6.8755455456293815],\n",
       "    [0.40900877767645866, 4.687429810639726, 8.89950445437062],\n",
       "    [2.7991912223235396, 5.952270189360269, 3.6411544543706165],\n",
       "    [6.007391222323544, 10.00727981063973, 1.617195545629383],\n",
       "    [2.7991912223235396, 10.00727981063973, 3.6411544543706165],\n",
       "    [6.007391222323544, 5.952270189360269, 1.617195545629383],\n",
       "    [3.6172087776764568, 4.687429810639726, 6.8755455456293815],\n",
       "    [0.40900877767645866, 0.632420189360274, 8.89950445437062],\n",
       "    [1.3855565371520098, 1.3269711495773548, 2.3890269110741738],\n",
       "    [4.593756537152006, 3.9928788504226445, 2.8693230889258277],\n",
       "    [5.030843462847994, 6.646821149577354, 8.127673088925825],\n",
       "    [1.8226434628479886, 9.312728850422644, 7.647376911074176],\n",
       "    [5.030843462847994, 9.312728850422644, 8.127673088925825],\n",
       "    [1.8226434628479886, 6.646821149577354, 7.647376911074176],\n",
       "    [1.3855565371520098, 3.9928788504226445, 2.3890269110741738],\n",
       "    [4.593756537152006, 1.3269711495773548, 2.8693230889258277],\n",
       "    [4.3697047982776684, 6.045738503925811, 9.416095602965619],\n",
       "    [5.254895201722332, 4.5939614960742, 4.157745602965614],\n",
       "    [1.1615047982776665, 9.913811496074187, 6.358954397034381],\n",
       "    [4.3697047982776684, 9.913811496074187, 9.416095602965619],\n",
       "    [1.1615047982776665, 6.045738503925811, 6.358954397034381],\n",
       "    [2.0466952017223363, 4.5939614960742, 1.1006043970343813],\n",
       "    [5.254895201722332, 0.7258885039258042, 4.157745602965614],\n",
       "    [2.0466952017223363, 0.7258885039258042, 1.1006043970343813],\n",
       "    [6.367606158138665, 2.659925, 6.2223858903245475],\n",
       "    [3.256993841861336, 7.979775, 0.9640358903245578],\n",
       "    [3.1594061581386637, 2.659925, 9.552664109675453],\n",
       "    [0.04879384186133474, 7.979775, 4.294314109675444],\n",
       "    [1.5802205592178922, 7.979775, 10.037966243254413],\n",
       "    [1.6279794407821067, 2.659925, 4.779616243254411],\n",
       "    [4.836179440782111, 2.659925, 0.4787337567455877],\n",
       "    [4.78842055921789, 7.979775, 5.737083756745588],\n",
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       "    [2.436423490369461, 3.899538926437863, 9.868374195742735],\n",
       "    [5.644623490369461, 1.4203110735621387, 5.906675804257266],\n",
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       "    [0.5478953017982147, 2.659925, 7.567048182845723],\n",
       "    [5.868504698201788, 7.979775, 2.9496518171542725],\n",
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       "    [1.6435781181070104, 4.84282096998399, 1.9609346674804673],\n",
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       "    [1.5646218818929916, 10.162670969983985, 7.21928466748054],\n",
       "    [4.77282188189299, 5.796879030016014, 8.55576533251946],\n",
       "    [2.660304698201785, 7.979775, 2.3086981828457276],\n",
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       "    [5.644623490369461, 3.899538926437863, 5.906675804257266],\n",
       "    [2.436423490369461, 1.4203110735621387, 9.868374195742735],\n",
       "    [5.498448896822274, 7.979775, 7.033743871409874],\n",
       "    [2.290248896822276, 7.979775, 8.741306128590125],\n",
       "    [0.9179511031777237, 2.659925, 3.4829561285901245],\n",
       "    [4.126151103177727, 2.659925, 1.7753938714098743],\n",
       "    [2.3778515683272254, 1.4273242643483555, 5.030838733117884],\n",
       "    [5.586051568327222, 3.892525735651645, 0.2275112668821106],\n",
       "    [4.038548431672778, 6.747174264348346, 5.4858612668821065],\n",
       "    [0.8303484316727756, 9.212375735651653, 10.289188733117895],\n",
       "    [4.038548431672778, 9.212375735651653, 5.4858612668821065],\n",
       "    [0.8303484316727756, 6.747174264348346, 10.289188733117895],\n",
       "    [2.3778515683272254, 3.892525735651645, 5.030838733117884],\n",
       "    [5.586051568327222, 1.4273242643483555, 0.2275112668821106],\n",
       "    [4.85177811810701, 4.84282096998399, 3.2974153325194564],\n",
       "    [3.9799765096305397, 6.740161073562146, 0.6483258042572637],\n",
       "    [1.6435781181070104, 0.4770290300160081, 1.9609346674804673]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
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       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.4164, 10.6397, 10.5167],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
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       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.07465,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '60032,8172,16622,31857,1525,26326',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0168,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98932.xml target='_blank' >JVASP-98932</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.24,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 64,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-721314',\n",
       "  'search': '-H-Na-O-S'},\n",
       " {'jid': 'JVASP-85852',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'Ag3O4',\n",
       "  'formation_energy_peratom': -0.16218,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.626061759118005, 0.0404121742665286, 0.0],\n",
       "    [-1.5403092061117662, 5.497289966073475, 0.0],\n",
       "    [0.0, 0.0, 9.297887700696837]],\n",
       "   'coords': [[0.19335889027660777, 3.0278960893588263, 7.980410226076825],\n",
       "    [1.1222361097233913, 5.258448910641173, 3.331465226076826],\n",
       "    [1.8923911097233914, 2.509803910641173, 1.3174797739231747],\n",
       "    [0.9635138902766077, 0.2792510893588268, 5.966424773923176],\n",
       "    [-0.770155, 2.748645, 4.648945],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-0.3518429677370093, 1.8101685263148088, 6.424443456890813],\n",
       "    [3.2077479677370095, 0.9788864736851909, 1.7754984568908139],\n",
       "    [2.4375929677370096, 3.7275314736851906, 2.8734465431091865],\n",
       "    [-1.1219979677370093, 4.558813526314808, 7.522391543109188],\n",
       "    [1.316194048492907, 1.5196648850196435, 8.87041162150798],\n",
       "    [1.5397109515070926, 1.269390114980356, 4.221466621507977],\n",
       "    [0.5460390484929069, 4.268309885019644, 5.076423378492021],\n",
       "    [0.7695559515070927, 4.018035114980355, 0.42747837849202314]],\n",
       "   'elements': ['Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [3.626285, 5.709006, 9.29789],\n",
       "   'angles': [90.0, 90.0, 105.0141],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -1.84075,\n",
       "  'epsx': 28.564,\n",
       "  'epsy': 38.9864,\n",
       "  'epsz': 35.6228,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '59225,202218',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.031,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85852.xml target='_blank' >JVASP-85852</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 6.924,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85852.zip,https://ndownloader.figshare.com/files/25257020',\n",
       "   'OPT-Bandst,JVASP-85852.zip,https://ndownloader.figshare.com/files/24010346',\n",
       "   'DFT-SCF,JVASP-85852.zip,https://ndownloader.figshare.com/files/23566250'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1605',\n",
       "  'search': '-Ag-O'},\n",
       " {'jid': 'JVASP-14575',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'CeN',\n",
       "  'formation_energy_peratom': -1.66792,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.083025257695259,\n",
       "     -1.8527476e-09,\n",
       "     1.7799857197112119],\n",
       "    [1.0276754163775472, 2.9067039952079177, 1.7799857197112119],\n",
       "    [-1.9181054e-09, -1.3563051e-09, 3.5599704460669352]],\n",
       "   'coords': [[0.0, 0.0, 0.0], [2.055355, 1.45335, 3.5599749999999997]],\n",
       "   'elements': ['Ce', 'N'],\n",
       "   'abc': [3.559977, 3.559971, 3.55997],\n",
       "   'angles': [59.9999, 60.0, 59.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.522,\n",
       "  'elastic_tensor': [[301.4, 97.7, 97.7, -0.0, 0.0, 0.0],\n",
       "   [97.7, 301.4, 97.7, 0.0, -0.0, -0.0],\n",
       "   [97.7, 97.7, 301.4, -0.0, -0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 73.1, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 73.1, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 0.0, 73.1]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -6.54988,\n",
       "  'epsx': 23.9714,\n",
       "  'epsy': 23.9714,\n",
       "  'epsz': 23.9714,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [0.03, 0.03, 0.03, 141.68, 181.2, 293.06, 321.23, 326.8],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.004,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '76480,621553,621546,621547,621548,621549,621550,621551,52881,169198,621558,621559,169213',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 10.22,\n",
       "  'p-Seebeck': 9.97,\n",
       "  'n-powerfact': 325.80333333333334,\n",
       "  'p-powerfact': 310.88,\n",
       "  'ncond': 3121646.3000000003,\n",
       "  'pcond': 3127100.133333333,\n",
       "  'nkappa': 4175578466666666.5,\n",
       "  'pkappa': 4185306100000001.5,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['N',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['Ce',\n",
       "    'a',\n",
       "    '-0.001',\n",
       "    '0.0',\n",
       "    '-0.004',\n",
       "    '0.0',\n",
       "    '-0.002',\n",
       "    '-0.003',\n",
       "    '-0.004',\n",
       "    '-0.003',\n",
       "    '0.003']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14575.xml target='_blank' >JVASP-14575</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.022,\n",
       "  'poisson': 0.28,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14575.zip,https://ndownloader.figshare.com/files/22986869',\n",
       "   'OPT-LOPTICS,JVASP-14575.zip,https://ndownloader.figshare.com/files/24247136',\n",
       "   'OPT-Bandst,JVASP-14575.zip,https://ndownloader.figshare.com/files/23790230',\n",
       "   'DFT-SCF,JVASP-14575.zip,https://ndownloader.figshare.com/files/23216714'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 165.6,\n",
       "  'shear_modulus_gv': 84.6,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-2493',\n",
       "  'search': '-Ce-N'},\n",
       " {'jid': 'JVASP-98701',\n",
       "  'spg_number': '123',\n",
       "  'spg_symbol': 'P4/mmm',\n",
       "  'formula': 'LaIn5Co',\n",
       "  'formation_energy_peratom': -0.30722,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.662788517797495, 0.0, -0.0],\n",
       "    [0.0, 4.662788517797495, -0.0],\n",
       "    [0.0, 0.0, 7.701136971718056]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.331395, 2.331395, 0.0],\n",
       "    [2.331395, 0.0, 5.296899697833458],\n",
       "    [0.0, 2.331395, 2.404240302166541],\n",
       "    [2.331395, 0.0, 2.404240302166541],\n",
       "    [0.0, 2.331395, 5.296899697833458],\n",
       "    [0.0, 0.0, 3.85057]],\n",
       "   'elements': ['La', 'In', 'In', 'In', 'In', 'In', 'Co'],\n",
       "   'abc': [4.66279, 4.66279, 7.70114],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.82379,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '150264,150261',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98701.xml target='_blank' >JVASP-98701</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '123',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 7.656,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 7,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-21414',\n",
       "  'search': '-Co-In-La'},\n",
       " {'jid': 'JVASP-22644',\n",
       "  'spg_number': '156',\n",
       "  'spg_symbol': 'P3m1',\n",
       "  'formula': 'SiC',\n",
       "  'formation_energy_peratom': -0.2438,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.273,\n",
       "  'atoms': {'lattice_mat': [[3.1003051292413493, 1.0539417e-09, 0.0],\n",
       "    [-1.5501520627950494, 2.6849421502976707, -0.0],\n",
       "    [0.0, -0.0, 25.36941247545467]],\n",
       "   'coords': [[1.5501582168199848, 0.8949791050200087, 5.0705233668904155],\n",
       "    [1.7831800148961463e-06, 1.7899608949799914, 2.5372092255272256],\n",
       "    [1.5501582168199848, 0.8949791050200087, 20.29736987973234],\n",
       "    [1.7831800148961463e-06, 1.7899608949799914, 22.830700620339552],\n",
       "    [0.0, 0.0, 17.759323929185246],\n",
       "    [1.7831800148961463e-06, 1.7899608949799914, 12.683877902951755],\n",
       "    [1.5501582168199848, 0.8949791050200087, 15.22168603701896],\n",
       "    [0.0, 0.0, 7.608371449356189],\n",
       "    [1.5501582168199848, 0.8949791050200087, 10.146140695846992],\n",
       "    [0.0, 0.0, 25.368505202033678],\n",
       "    [0.0, 0.0, 9.516477851807316],\n",
       "    [0.0, 0.0, 19.667330876740518],\n",
       "    [0.0, 0.0, 1.9072313079777874],\n",
       "    [1.5501582168199848, 0.8949791050200087, 17.123058513600473],\n",
       "    [1.5501582168199848, 0.8949791050200087, 6.972469877250821],\n",
       "    [1.7831800148961463e-06, 1.7899608949799914, 4.439316007800627],\n",
       "    [1.7831800148961463e-06, 1.7899608949799914, 14.59193710299883],\n",
       "    [1.5501582168199848, 0.8949791050200087, 12.047535163403882],\n",
       "    [1.7831800148961463e-06, 1.7899608949799914, 24.73264333020452],\n",
       "    [1.5501582168199848, 0.8949791050200087, 22.199449159332666]],\n",
       "   'elements': ['Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C'],\n",
       "   'abc': [3.10031, 3.100301, 25.36941],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 4.39,\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[489.0, 103.7, 49.2, -0.0, -0.0, 0.0],\n",
       "   [103.7, 489.0, 49.2, 0.0, 0.0, -0.0],\n",
       "   [49.2, 49.2, 537.4, 0.0, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 192.7, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 161.4, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, -0.0, 161.4]],\n",
       "  'effective_masses_300K': {'p': [1.58, 1.58, 58.54],\n",
       "   'n': [0.43, 0.43, 121.27]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -6.34248,\n",
       "  'epsx': 6.9151,\n",
       "  'epsy': 6.9151,\n",
       "  'epsz': 7.1328,\n",
       "  'mepsx': 6.0084,\n",
       "  'mepsy': 6.0093,\n",
       "  'mepsz': 6.1497,\n",
       "  'modes': [-0.14,\n",
       "   -0.13,\n",
       "   -0.04,\n",
       "   91.16,\n",
       "   91.16,\n",
       "   91.41,\n",
       "   91.41,\n",
       "   165.56,\n",
       "   165.56,\n",
       "   169.07,\n",
       "   169.07,\n",
       "   169.48,\n",
       "   169.56,\n",
       "   219.46,\n",
       "   219.46,\n",
       "   223.28,\n",
       "   223.28,\n",
       "   252.54,\n",
       "   252.54,\n",
       "   252.97,\n",
       "   252.97,\n",
       "   262.91,\n",
       "   262.91,\n",
       "   325.45,\n",
       "   327.99,\n",
       "   457.87,\n",
       "   462.84,\n",
       "   558.18,\n",
       "   559.18,\n",
       "   598.99,\n",
       "   746.54,\n",
       "   746.54,\n",
       "   748.72,\n",
       "   748.72,\n",
       "   748.91,\n",
       "   748.91,\n",
       "   753.2,\n",
       "   753.2,\n",
       "   759.85,\n",
       "   759.85,\n",
       "   765.55,\n",
       "   765.55,\n",
       "   766.13,\n",
       "   767.15,\n",
       "   767.15,\n",
       "   773.93,\n",
       "   773.93,\n",
       "   774.23,\n",
       "   774.23,\n",
       "   777.42,\n",
       "   777.42,\n",
       "   820.72,\n",
       "   841.37,\n",
       "   841.82,\n",
       "   878.45,\n",
       "   882.71,\n",
       "   912.5,\n",
       "   917.48,\n",
       "   936.36,\n",
       "   937.15],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '38150',\n",
       "  'dfpt_piezo_max_eij': 0.97917,\n",
       "  'dfpt_piezo_max_dij': 3.4579306071871123,\n",
       "  'dfpt_piezo_max_dielectric': 10.68119454,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 7.11924195,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 3.56195259,\n",
       "  'max_ir_mode': 924.85,\n",
       "  'min_ir_mode': 168.34,\n",
       "  'n-Seebeck': -176.47,\n",
       "  'p-Seebeck': 246.17666666666665,\n",
       "  'n-powerfact': 2224.2533333333336,\n",
       "  'p-powerfact': 1140.8433333333335,\n",
       "  'ncond': 44874.81666666666,\n",
       "  'pcond': 12657.506666666668,\n",
       "  'nkappa': 184098248850666.66,\n",
       "  'pkappa': 84222101896666.67,\n",
       "  'ehull': 0.0004,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22644.xml target='_blank' >JVASP-22644</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '156',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.153,\n",
       "  'poisson': 0.16,\n",
       "  'raw_files': ['FD-ELAST,JVASP-22644.zip,https://ndownloader.figshare.com/files/23038640',\n",
       "   'DFPT,JVASP-22644.zip,https://ndownloader.figshare.com/files/22948775',\n",
       "   'OPT-LOPTICS,JVASP-22644.zip,https://ndownloader.figshare.com/files/24279707',\n",
       "   'OPT-Bandst,JVASP-22644.zip,https://ndownloader.figshare.com/files/23837945',\n",
       "   'TBMBJ,JVASP-22644.zip,https://ndownloader.figshare.com/files/23620943',\n",
       "   'DFT-SCF,JVASP-22644.zip,https://ndownloader.figshare.com/files/23286545'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 213.29,\n",
       "  'shear_modulus_gv': 190.65,\n",
       "  'mbj_bandgap': 3.023,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568656',\n",
       "  'search': '-C-Si'},\n",
       " {'jid': 'JVASP-64188',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ZrCu',\n",
       "  'formation_energy_peratom': 0.94359,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.005228456634498, 5.005228456634498],\n",
       "    [5.005228456634498, -0.0, 5.005228456634498],\n",
       "    [5.005228456634498, 5.005228456634498, 0.0]],\n",
       "   'coords': [[6.255356120642479, 3.755098874127462, 3.755098874127462],\n",
       "    [6.255356120642479, 6.255356120642479, 6.255356120642479],\n",
       "    [3.755098874127462, 6.255356120642479, 3.755098874127462],\n",
       "    [3.755098874127462, 3.755098874127462, 6.255356120642479],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.502615, 2.502615, 2.502615]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Zr', 'Cu'],\n",
       "   'abc': [7.078464, 7.078464, 7.078464],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.046,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.29724,\n",
       "  'epsx': 188.9589,\n",
       "  'epsy': 188.9589,\n",
       "  'epsz': 188.9589,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.897,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0051,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64188.xml target='_blank' >JVASP-64188</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.662,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64188.zip,https://ndownloader.figshare.com/files/24861422',\n",
       "   'OPT-Bandst,JVASP-64188.zip,https://ndownloader.figshare.com/files/23977856',\n",
       "   'DFT-SCF,JVASP-64188.zip,https://ndownloader.figshare.com/files/23472836'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-0fa6c5b00d4ae098',\n",
       "  'search': '-Ba-Cu-Zr'},\n",
       " {'jid': 'JVASP-88512',\n",
       "  'spg_number': '60',\n",
       "  'spg_symbol': 'Pbcn',\n",
       "  'formula': 'Nb2FeO6',\n",
       "  'formation_energy_peratom': -2.33628,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.266,\n",
       "  'atoms': {'lattice_mat': [[5.0669622724129555, -0.0, 0.0],\n",
       "    [-0.0, 5.627102198993111, 0.0],\n",
       "    [0.0, 0.0, 13.751896377496253]],\n",
       "   'coords': [[3.658170386833603, 1.0353197772053149, 11.612888131209724],\n",
       "    [1.408789613166397, 4.591780222794686, 2.139011868790278],\n",
       "    [3.942269613166397, 3.8488697772053153, 4.73693813120972],\n",
       "    [1.1246903868336027, 4.591780222794686, 11.612888131209724],\n",
       "    [1.1246903868336027, 1.778230222794686, 9.014961868790275],\n",
       "    [1.408789613166397, 1.778230222794686, 4.73693813120972],\n",
       "    [3.942269613166397, 1.0353197772053149, 2.139011868790278],\n",
       "    [3.658170386833603, 3.8488697772053153, 9.014961868790275],\n",
       "    [3.80022, 0.7704695217978611, 6.87595],\n",
       "    [1.26674, 4.85663047820214, 6.87595],\n",
       "    [3.80022, 3.58401952179786, 0.0],\n",
       "    [1.26674, 2.0430804782021394, 0.0],\n",
       "    [1.984048451565762, 0.6640627466380326, 12.555991770631998],\n",
       "    [0.38505517682377155, 3.463560089807196, 0.9915574985865148],\n",
       "    [2.918535176823771, 4.977089910192805, 5.884392501413483],\n",
       "    [2.1484248231762275, 3.463560089807196, 12.760342501413483],\n",
       "    [4.681904823176229, 4.977089910192805, 7.867507498586516],\n",
       "    [4.517528451565763, 2.1494872533619684, 8.071858229368],\n",
       "    [4.793419688785394, 2.180512069507153, 3.533627803178815],\n",
       "    [0.5494315484342375, 3.4776127466380333, 5.680041770631996],\n",
       "    [2.259939688785396, 0.6330379304928471, 3.342322196821184],\n",
       "    [2.8070203112146057, 2.180512069507153, 10.218272196821184],\n",
       "    [0.2735403112146046, 0.6330379304928471, 10.409577803178815],\n",
       "    [0.2735403112146046, 3.4465879304928477, 10.218272196821184],\n",
       "    [2.8070203112146057, 4.994062069507153, 10.409577803178815],\n",
       "    [2.259939688785396, 3.4465879304928477, 3.533627803178815],\n",
       "    [0.5494315484342375, 0.6640627466380326, 1.1959082293680026],\n",
       "    [4.793419688785394, 4.994062069507153, 3.342322196821184],\n",
       "    [2.1484248231762275, 0.6500100898071942, 7.867507498586516],\n",
       "    [2.918535176823771, 2.1635399101928074, 0.9915574985865148],\n",
       "    [0.38505517682377155, 0.6500100898071942, 5.884392501413483],\n",
       "    [4.517528451565763, 4.963037253361967, 12.555991770631998],\n",
       "    [1.984048451565762, 3.4776127466380333, 8.071858229368],\n",
       "    [3.082911548434237, 4.963037253361967, 1.1959082293680026],\n",
       "    [4.681904823176229, 2.1635399101928074, 12.760342501413483],\n",
       "    [3.082911548434237, 2.1494872533619684, 5.680041770631996]],\n",
       "   'elements': ['Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.06696, 5.6271, 13.7519],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -6.60786,\n",
       "  'epsx': 21.9624,\n",
       "  'epsy': 18.4323,\n",
       "  'epsz': 23.6832,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '151720,201962,15855,31943',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.046,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88512.xml target='_blank' >JVASP-88512</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '60',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.72,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-619843',\n",
       "  'search': '-Fe-Nb-O'},\n",
       " {'jid': 'JVASP-90627',\n",
       "  'spg_number': '198',\n",
       "  'spg_symbol': 'P2_13',\n",
       "  'formula': 'SiNi',\n",
       "  'formation_energy_peratom': -0.28064,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.539731744918665, -0.0, -0.0],\n",
       "    [-0.0, 4.539731744918665, -0.0],\n",
       "    [0.0, -0.0, 4.539731744918665]],\n",
       "   'coords': [[2.9698508986762415, 0.6999858986762404, 1.5698791013237592],\n",
       "    [0.6999858986762404, 1.5698791013237592, 2.9698508986762415],\n",
       "    [1.5698791013237592, 2.9698508986762415, 0.6999858986762404],\n",
       "    [3.839744101323758, 3.839744101323758, 3.839744101323758],\n",
       "    [1.59377281481015, 3.8636378148101493, 2.94595718518985],\n",
       "    [3.8636378148101493, 2.94595718518985, 1.59377281481015],\n",
       "    [2.94595718518985, 1.59377281481015, 3.8636378148101493],\n",
       "    [0.6760921851898503, 0.6760921851898503, 0.6760921851898503]],\n",
       "   'elements': ['Si', 'Si', 'Si', 'Si', 'Ni', 'Ni', 'Ni', 'Ni'],\n",
       "   'abc': [4.53973, 4.53973, 4.53973],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[192.5, 156.5, 156.5, -0.0, -0.0, -0.0],\n",
       "   [156.5, 192.5, 156.5, -0.0, -0.0, 0.0],\n",
       "   [156.5, 156.5, 192.5, 0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 58.2, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, -0.0, 58.2, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, -0.0, 58.2]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -3.05526,\n",
       "  'epsx': 175.7043,\n",
       "  'epsy': 175.7043,\n",
       "  'epsz': 175.7043,\n",
       "  'mepsx': 221.5679,\n",
       "  'mepsy': 221.5679,\n",
       "  'mepsz': 221.5679,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1465,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90627.xml target='_blank' >JVASP-90627</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '198',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.161,\n",
       "  'poisson': 0.4,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 168.5,\n",
       "  'shear_modulus_gv': 42.12,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1095177',\n",
       "  'search': '-Ni-Si'},\n",
       " {'jid': 'JVASP-86502',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'ThTi2O6',\n",
       "  'formation_energy_peratom': -3.55196,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.966,\n",
       "  'atoms': {'lattice_mat': [[3.6797103682059324,\n",
       "     -1.953659e-10,\n",
       "     1.1085748523595862],\n",
       "    [1.500965622920886, 4.8233463841599225, 1.6791672199956307],\n",
       "    [0.0060742420303848, -0.0014123388160314, 6.641187925050283]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.152627082377456, 3.59636316736233, 6.20016358375562],\n",
       "    [1.034122917622543, 1.2255768326376697, 3.228766416244378],\n",
       "    [2.299145568262152, 4.088412923310787, 5.691111265913611],\n",
       "    [2.8876044317378478, 0.7335270766892125, 3.7378187340863884],\n",
       "    [3.611849934998729, 3.8311735524986763, 7.995172758345112],\n",
       "    [1.0511182434485427, 3.0927266520497874, 3.172347992144639],\n",
       "    [4.135631756551456, 1.7292133479502108, 6.256582007855361],\n",
       "    [1.57490006500127, 0.9907664475013219, 1.4337572416548854]],\n",
       "   'elements': ['Th', 'Ti', 'Ti', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [3.843071, 5.323272, 6.641193],\n",
       "   'angles': [71.6087, 73.1819, 68.8402],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 2.04,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[297.3, 101.4, 99.3, 0.0, 3.3, -0.0],\n",
       "   [101.4, 229.6, 118.7, 0.0, -20.4, -0.0],\n",
       "   [99.3, 118.7, 223.3, -0.0, 32.6, 0.0],\n",
       "   [0.0, 0.0, -0.0, 43.9, 0.0, -19.3],\n",
       "   [3.3, -20.4, 32.6, 0.0, 80.8, -0.0],\n",
       "   [-0.0, -0.0, 0.0, -19.3, -0.0, 89.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -7.32251,\n",
       "  'epsx': 5.7468,\n",
       "  'epsy': 5.6825,\n",
       "  'epsz': 5.753,\n",
       "  'mepsx': 5.2304,\n",
       "  'mepsy': 5.2448,\n",
       "  'mepsz': 5.3205,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '89068,14341',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0156,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86502.xml target='_blank' >JVASP-86502</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.971,\n",
       "  'poisson': 0.31,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86502.zip,https://ndownloader.figshare.com/files/25254350',\n",
       "   'OPT-Bandst,JVASP-86502.zip,https://ndownloader.figshare.com/files/24008870',\n",
       "   'TBMBJ,JVASP-86502.zip,https://ndownloader.figshare.com/files/23704643',\n",
       "   'DFT-SCF,JVASP-86502.zip,https://ndownloader.figshare.com/files/23567594'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 154.33,\n",
       "  'shear_modulus_gv': 71.64,\n",
       "  'mbj_bandgap': 3.343,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-5274',\n",
       "  'search': '-O-Th-Ti'},\n",
       " {'jid': 'JVASP-63915',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TaCo',\n",
       "  'formation_energy_peratom': 1.49863,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.845662798237393, 4.845662798237393],\n",
       "    [4.845662798237393, 0.0, 4.845662798237393],\n",
       "    [4.845662798237393, 4.845662798237393, 0.0]],\n",
       "   'coords': [[6.056734287241712, 3.6345905584182763, 3.6345905584182763],\n",
       "    [6.056734287241712, 6.056734287241712, 6.056734287241712],\n",
       "    [3.6345905584182763, 6.056734287241712, 3.634590558418276],\n",
       "    [3.634590558418276, 3.634590558418276, 6.056734287241712],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.42283, 2.42283, 2.42283]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ta', 'Co'],\n",
       "   'abc': [6.852798, 6.852798, 6.852798],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 5.374,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.50376,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.915,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.5885,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63915.xml target='_blank' >JVASP-63915</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.759,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-63915.zip,https://ndownloader.figshare.com/files/23471351'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-1ccadd5aa16a1e16',\n",
       "  'search': '-Ba-Co-Ta'},\n",
       " {'jid': 'JVASP-37194',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Mn2SiRu',\n",
       "  'formation_energy_peratom': -0.28167,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.897300267382801, 2.897300267382801, 0.0],\n",
       "    [2.897300267382801, -0.0, -2.897300267382801],\n",
       "    [-0.0, 2.897300267382801, -2.897300267382801]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.34595, 4.34595, -4.34595],\n",
       "    [1.44865, 1.44865, -1.44865],\n",
       "    [2.8973, 2.8973, -2.8973]],\n",
       "   'elements': ['Mn', 'Mn', 'Si', 'Ru'],\n",
       "   'abc': [4.097401, 4.097401, 4.097401],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.021,\n",
       "  'spillage': 0.05,\n",
       "  'elastic_tensor': [[322.1, 190.8, 190.8, 0.0, -0.0, 0.0],\n",
       "   [190.8, 322.1, 190.8, 0.0, -0.0, -0.0],\n",
       "   [190.8, 190.8, 322.1, -0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 64.3, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 64.3, 0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 0.0, 64.3]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 0.5087,\n",
       "  'maxdiff_bz': 0.559,\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -5.6419,\n",
       "  'epsx': 117.8076,\n",
       "  'epsy': 117.8076,\n",
       "  'epsz': 117.8076,\n",
       "  'mepsx': 159.0658,\n",
       "  'mepsy': 159.0658,\n",
       "  'mepsz': 159.0658,\n",
       "  'modes': [-0.13,\n",
       "   -0.13,\n",
       "   48.7,\n",
       "   112.58,\n",
       "   114.13,\n",
       "   161.85,\n",
       "   180.67,\n",
       "   191.04,\n",
       "   254.87,\n",
       "   256.26,\n",
       "   297.4,\n",
       "   320.23,\n",
       "   331.6],\n",
       "  'magmom_outcar': 1.9629999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -8.46,\n",
       "  'p-Seebeck': -7.29,\n",
       "  'n-powerfact': 66.51,\n",
       "  'p-powerfact': 49.20000000000001,\n",
       "  'ncond': 929265.83,\n",
       "  'pcond': 924685.66,\n",
       "  'nkappa': 1572668500000000.0,\n",
       "  'pkappa': 1573111600000000.0,\n",
       "  'ehull': 0.0082,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37194.xml target='_blank' >JVASP-37194</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.16,\n",
       "  'poisson': 0.37,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37194.zip,https://ndownloader.figshare.com/files/23070986',\n",
       "   'OPT-LOPTICS,JVASP-37194.zip,https://ndownloader.figshare.com/files/24292355',\n",
       "   'OPT-Bandst,JVASP-37194.zip,https://ndownloader.figshare.com/files/23907596',\n",
       "   'TBMBJ,JVASP-37194.zip,https://ndownloader.figshare.com/files/23641988',\n",
       "   'DFT-SCF,JVASP-37194.zip,https://ndownloader.figshare.com/files/23350346'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 234.57,\n",
       "  'shear_modulus_gv': 64.84,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-999576',\n",
       "  'search': '-Mn-Ru-Si'},\n",
       " {'jid': 'JVASP-37189',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Mn3Ga',\n",
       "  'formation_energy_peratom': 0.06965,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.8596894929655163, 2.8596894929655163, 0.0],\n",
       "    [2.8596894929655163, 0.0, -2.8596894929655163],\n",
       "    [0.0, 2.8596894929655163, -2.8596894929655163]],\n",
       "   'coords': [[1.429845, 1.429845, -1.429845],\n",
       "    [4.289535, 4.289535, -4.289535],\n",
       "    [2.85969, 2.85969, -2.85969],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Mn', 'Mn', 'Mn', 'Ga'],\n",
       "   'abc': [4.044212, 4.044212, 4.044212],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.11,\n",
       "  'spillage': 0.754,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 0.4112,\n",
       "  'maxdiff_bz': 0.4792,\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -4.01422,\n",
       "  'epsx': 163.817,\n",
       "  'epsy': 163.817,\n",
       "  'epsz': 163.817,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.066,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 49.35,\n",
       "  'p-Seebeck': 49.47,\n",
       "  'n-powerfact': 3933.82,\n",
       "  'p-powerfact': 3975.92,\n",
       "  'ncond': 1615057.6000000003,\n",
       "  'pcond': 1624822.3999999997,\n",
       "  'nkappa': 2821295500000000.0,\n",
       "  'pkappa': 2821502200000000.0,\n",
       "  'ehull': 0.1207,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37189.xml target='_blank' >JVASP-37189</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.327,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-37189.zip,https://ndownloader.figshare.com/files/24292310',\n",
       "   'OPT-Bandst,JVASP-37189.zip,https://ndownloader.figshare.com/files/23907554',\n",
       "   'DFT-SCF,JVASP-37189.zip,https://ndownloader.figshare.com/files/23350277'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-999550',\n",
       "  'search': '-Ga-Mn'},\n",
       " {'jid': 'JVASP-37044',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'TiFe2As',\n",
       "  'formation_energy_peratom': -0.33344,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.901284109905847, 2.901284109905847, 0.0],\n",
       "    [2.901284109905847, 0.0, -2.901284109905847],\n",
       "    [-0.0, 2.901284109905847, -2.901284109905847]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.45064, 1.45064, -1.45064],\n",
       "    [4.35192, 4.35192, -4.35192],\n",
       "    [2.90128, 2.90128, -2.90128]],\n",
       "   'elements': ['Ti', 'Fe', 'Fe', 'As'],\n",
       "   'abc': [4.10303, 4.10303, 4.10303],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.008,\n",
       "  'spillage': 0.274,\n",
       "  'elastic_tensor': [[181.2, 213.8, 213.8, -0.0, 0.0, -0.0],\n",
       "   [213.8, 181.2, 213.8, -0.0, -0.0, -0.0],\n",
       "   [213.8, 213.8, 181.2, 0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 50.6, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 50.6, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, -0.0, 50.6]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 0.55,\n",
       "  'maxdiff_bz': 0.592,\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -4.66423,\n",
       "  'epsx': 54.1604,\n",
       "  'epsy': 54.1604,\n",
       "  'epsz': 54.1604,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.14,\n",
       "   -0.14,\n",
       "   27.44,\n",
       "   128.03,\n",
       "   134.95,\n",
       "   138.19,\n",
       "   138.33,\n",
       "   169.98,\n",
       "   195.44,\n",
       "   231.01,\n",
       "   235.62,\n",
       "   265.35,\n",
       "   294.21],\n",
       "  'magmom_outcar': 1.066,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -13.550000000000002,\n",
       "  'p-Seebeck': -13.76,\n",
       "  'n-powerfact': 139.18,\n",
       "  'p-powerfact': 143.38,\n",
       "  'ncond': 758408.56,\n",
       "  'pcond': 756787.56,\n",
       "  'nkappa': 1042615100000000.0,\n",
       "  'pkappa': 1038349400000000.1,\n",
       "  'ehull': 0.1586,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37044.xml target='_blank' >JVASP-37044</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 7.972,\n",
       "  'poisson': 0.57,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37044.zip,https://ndownloader.figshare.com/files/23037995',\n",
       "   'OPT-LOPTICS,JVASP-37044.zip,https://ndownloader.figshare.com/files/24290507',\n",
       "   'OPT-Bandst,JVASP-37044.zip,https://ndownloader.figshare.com/files/23885327',\n",
       "   'TBMBJ,JVASP-37044.zip,https://ndownloader.figshare.com/files/23641244',\n",
       "   'DFT-SCF,JVASP-37044.zip,https://ndownloader.figshare.com/files/23353154'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 202.93,\n",
       "  'shear_modulus_gv': 23.84,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-999002',\n",
       "  'search': '-As-Fe-Ti'},\n",
       " {'jid': 'JVASP-38278',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RbZnO3',\n",
       "  'formation_energy_peratom': -0.67651,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.125935910198811, -0.0, -0.0],\n",
       "    [0.0, 4.125935910198811, 0.0],\n",
       "    [0.0, 0.0, 4.125935910198811]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.06297, 2.06297, 2.06297],\n",
       "    [0.0, 2.06297, 2.06297],\n",
       "    [2.06297, 0.0, 2.06297],\n",
       "    [2.06297, 2.06297, 0.0]],\n",
       "   'elements': ['Rb', 'Zn', 'O', 'O', 'O'],\n",
       "   'abc': [4.12594, 4.12594, 4.12594],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.932,\n",
       "  'spillage': 0.008,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 0.5649,\n",
       "  'maxdiff_bz': 0.6334,\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -1.93216,\n",
       "  'epsx': 109.816,\n",
       "  'epsy': 109.816,\n",
       "  'epsz': 109.816,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.487,\n",
       "  'max_efg': 51.873,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -3.23,\n",
       "  'p-Seebeck': -3.0499999999999994,\n",
       "  'n-powerfact': 17.29,\n",
       "  'p-powerfact': 15.43,\n",
       "  'ncond': 1658827.2,\n",
       "  'pcond': 1657692.5,\n",
       "  'nkappa': 2529054199999999.5,\n",
       "  'pkappa': 2526848399999999.5,\n",
       "  'ehull': 0.5618,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['Zn',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '51.873',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-25.936',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-25.936']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38278.xml target='_blank' >JVASP-38278</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.702,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38278.zip,https://ndownloader.figshare.com/files/24296528',\n",
       "   'OPT-Bandst,JVASP-38278.zip,https://ndownloader.figshare.com/files/23884517',\n",
       "   'DFT-SCF,JVASP-38278.zip,https://ndownloader.figshare.com/files/23361248'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-975159',\n",
       "  'search': '-O-Rb-Zn'},\n",
       " {'jid': 'JVASP-19857',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'ThN',\n",
       "  'formation_energy_peratom': -1.76502,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.1744679012230024,\n",
       "     -5.500288e-10,\n",
       "     1.8327798569610316],\n",
       "    [1.0581556327038564, 2.992916897413716, 1.8327798569610316],\n",
       "    [-0.0, -0.0, 3.6655597139220633]],\n",
       "   'coords': [[2.116315, 1.49646, 3.66556], [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Th', 'N'],\n",
       "   'abc': [3.665562, 3.665563, 3.66556],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.052,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 0.6357,\n",
       "  'maxdiff_bz': 0.6306,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -7.44375,\n",
       "  'epsx': 9.3333,\n",
       "  'epsy': 9.3333,\n",
       "  'epsz': 9.3333,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.002,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '644751,644753,644754,644755,644756,644757,76466,61756,61757,61758,61759,61760,61761,61762,61763,61764,61765,61766,61767,61768,61769,61770,61771,44388',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -3.15,\n",
       "  'p-Seebeck': -3.25,\n",
       "  'n-powerfact': 90.13,\n",
       "  'p-powerfact': 95.58,\n",
       "  'ncond': 9081562.766666668,\n",
       "  'pcond': 9068465.466666667,\n",
       "  'nkappa': 1.3147903e+16,\n",
       "  'pkappa': 1.3121759333333328e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['N',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['Th',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.002',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.002']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-19857.xml target='_blank' >JVASP-19857</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 11.732,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-19857.zip,https://ndownloader.figshare.com/files/24261755',\n",
       "   'OPT-Bandst,JVASP-19857.zip,https://ndownloader.figshare.com/files/23832125',\n",
       "   'DFT-SCF,JVASP-19857.zip,https://ndownloader.figshare.com/files/23280350'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-834',\n",
       "  'search': '-N-Th'},\n",
       " {'jid': 'JVASP-38694',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'NaSrO3',\n",
       "  'formation_energy_peratom': -1.13947,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.16800274120542, 0.0, 0.0],\n",
       "    [0.0, 4.16800274120542, -0.0],\n",
       "    [0.0, -0.0, 4.16800274120542]],\n",
       "   'coords': [[2.084, 2.084, 2.084],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.084, 2.084, 0.0],\n",
       "    [2.084, 0.0, 2.084],\n",
       "    [0.0, 2.084, 2.084]],\n",
       "   'elements': ['Na', 'Sr', 'O', 'O', 'O'],\n",
       "   'abc': [4.168, 4.168, 4.168],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 0.002,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 0.4809,\n",
       "  'maxdiff_bz': 0.5172,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -2.72588,\n",
       "  'epsx': 115.4228,\n",
       "  'epsy': 115.4228,\n",
       "  'epsz': 115.4228,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.527,\n",
       "  'max_efg': 68.523,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 3.18,\n",
       "  'p-Seebeck': 3.28,\n",
       "  'n-powerfact': 12.300000000000002,\n",
       "  'p-powerfact': 13.11,\n",
       "  'ncond': 1218559.8,\n",
       "  'pcond': 1218381.9,\n",
       "  'nkappa': 1788882899999999.8,\n",
       "  'pkappa': 1805871100000000.0,\n",
       "  'ehull': 0.6589,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Na',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['Sr',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-34.261',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-34.261',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '68.523']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38694.xml target='_blank' >JVASP-38694</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.637,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38694.zip,https://ndownloader.figshare.com/files/24294230',\n",
       "   'OPT-Bandst,JVASP-38694.zip,https://ndownloader.figshare.com/files/23909201',\n",
       "   'DFT-SCF,JVASP-38694.zip,https://ndownloader.figshare.com/files/23357069'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-977112',\n",
       "  'search': '-Na-O-Sr'},\n",
       " {'jid': 'JVASP-37946',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'Co3Bi',\n",
       "  'formation_energy_peratom': 0.44331,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.9404929085519051,\n",
       "     1.9404929085519051,\n",
       "     3.6830593520970565],\n",
       "    [1.9404929085519051, -1.9404929085519051, 3.6830593520970565],\n",
       "    [1.9404929085519051, 1.9404929085519051, -3.6830593520970565]],\n",
       "   'coords': [[1.9404899952117562e-06, 1.940491940489995, 1.8415336830599907],\n",
       "    [1.9404919404899952, 1.940489995100734e-06, 1.8415336830599907],\n",
       "    [0.0, 0.0, 3.68306],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Co', 'Co', 'Co', 'Bi'],\n",
       "   'abc': [4.593031, 4.593031, 4.593031],\n",
       "   'angles': [130.0168, 130.0168, 73.38],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.899,\n",
       "  'spillage': 1.067,\n",
       "  'elastic_tensor': [[218.2, 119.3, 126.6, 0.0, 0.0, 0.0],\n",
       "   [119.3, 218.2, 126.6, 0.0, -0.0, -0.0],\n",
       "   [126.6, 126.6, 212.5, 0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 61.3, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 41.2, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 0.0, 41.2]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 0.3412,\n",
       "  'maxdiff_bz': 0.3491,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.13637,\n",
       "  'epsx': 151.3523,\n",
       "  'epsy': 151.3523,\n",
       "  'epsz': 137.0363,\n",
       "  'mepsx': 200.8386,\n",
       "  'mepsy': 200.9006,\n",
       "  'mepsz': 209.0361,\n",
       "  'modes': [-0.07,\n",
       "   -0.07,\n",
       "   -0.05,\n",
       "   48.86,\n",
       "   90.5,\n",
       "   118.1,\n",
       "   120.38,\n",
       "   139.18,\n",
       "   140.52,\n",
       "   150.1,\n",
       "   150.12,\n",
       "   153.28,\n",
       "   160.05,\n",
       "   172.13,\n",
       "   176.74,\n",
       "   197.87,\n",
       "   211.31],\n",
       "  'magmom_outcar': 2.9570000000000003,\n",
       "  'max_efg': 25.591,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -6.816666666666667,\n",
       "  'p-Seebeck': -6.793333333333333,\n",
       "  'n-powerfact': 148.91333333333333,\n",
       "  'p-powerfact': 149.10666666666665,\n",
       "  'ncond': 2411173.3666666667,\n",
       "  'pcond': 2408892.7,\n",
       "  'nkappa': 3588039133333333.5,\n",
       "  'pkappa': 3583246600000000.0,\n",
       "  'ehull': 0.4519,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Co',\n",
       "    'd',\n",
       "    '2.247',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '2.247',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-4.494'],\n",
       "   ['Co',\n",
       "    'b',\n",
       "    '2.387',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '2.387',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-4.774'],\n",
       "   ['Bi',\n",
       "    'a',\n",
       "    '12.795',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '12.795',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-25.591']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37946.xml target='_blank' >JVASP-37946</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 11.548,\n",
       "  'poisson': 0.36,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37946.zip,https://ndownloader.figshare.com/files/23074655',\n",
       "   'OPT-LOPTICS,JVASP-37946.zip,https://ndownloader.figshare.com/files/24293783',\n",
       "   'OPT-Bandst,JVASP-37946.zip,https://ndownloader.figshare.com/files/23882153',\n",
       "   'TBMBJ,JVASP-37946.zip,https://ndownloader.figshare.com/files/23662931',\n",
       "   'DFT-SCF,JVASP-37946.zip,https://ndownloader.figshare.com/files/23356796'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 154.88,\n",
       "  'shear_modulus_gv': 47.17,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-985280',\n",
       "  'search': '-Bi-Co'},\n",
       " {'jid': 'JVASP-37051',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ti2GaFe',\n",
       "  'formation_energy_peratom': -0.24587,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.03948257088623, 3.03948257088623, 0.0],\n",
       "    [3.03948257088623, -0.0, -3.03948257088623],\n",
       "    [0.0, 3.03948257088623, -3.03948257088623]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.55922, 4.55922, -4.55922],\n",
       "    [1.51974, 1.51974, -1.51974],\n",
       "    [3.03948, 3.03948, -3.03948]],\n",
       "   'elements': ['Ti', 'Ti', 'Ga', 'Fe'],\n",
       "   'abc': [4.298474, 4.298474, 4.298474],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 5.84,\n",
       "  'magmom_oszicar': 0.982,\n",
       "  'spillage': 0.856,\n",
       "  'elastic_tensor': [[156.7, 141.5, 141.5, -0.0, -0.0, 0.0],\n",
       "   [141.5, 156.7, 141.5, -0.0, -0.0, 0.0],\n",
       "   [141.5, 141.5, 156.7, -0.0, -0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 43.3, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 43.3, -0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -0.0, 43.3]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 0.5594,\n",
       "  'maxdiff_bz': 0.589,\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -3.79026,\n",
       "  'epsx': 109.128,\n",
       "  'epsy': 109.128,\n",
       "  'epsz': 109.128,\n",
       "  'mepsx': 167.5669,\n",
       "  'mepsy': 167.5669,\n",
       "  'mepsz': 167.5669,\n",
       "  'modes': [-0.18,\n",
       "   -0.18,\n",
       "   27.88,\n",
       "   135.03,\n",
       "   141.09,\n",
       "   173.35,\n",
       "   177.4,\n",
       "   187.22,\n",
       "   199.7,\n",
       "   212.79,\n",
       "   230.6,\n",
       "   262.08,\n",
       "   293.91],\n",
       "  'magmom_outcar': 0.7850000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -21.21,\n",
       "  'p-Seebeck': -21.820000000000004,\n",
       "  'n-powerfact': 497.18,\n",
       "  'p-powerfact': 524.22,\n",
       "  'ncond': 1105298.4,\n",
       "  'pcond': 1100603.9,\n",
       "  'nkappa': 1372782000000000.2,\n",
       "  'pkappa': 1371376500000000.0,\n",
       "  'ehull': 0.2185,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37051.xml target='_blank' >JVASP-37051</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.543,\n",
       "  'poisson': 0.43,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37051.zip,https://ndownloader.figshare.com/files/23038022',\n",
       "   'OPT-LOPTICS,JVASP-37051.zip,https://ndownloader.figshare.com/files/24290567',\n",
       "   'OPT-Bandst,JVASP-37051.zip,https://ndownloader.figshare.com/files/23885402',\n",
       "   'TBMBJ,JVASP-37051.zip,https://ndownloader.figshare.com/files/23641286',\n",
       "   'DFT-SCF,JVASP-37051.zip,https://ndownloader.figshare.com/files/23353175'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 146.57,\n",
       "  'shear_modulus_gv': 29.02,\n",
       "  'mbj_bandgap': 0.298,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-999059',\n",
       "  'search': '-Fe-Ga-Ti'},\n",
       " {'jid': 'JVASP-38325',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RbNiO3',\n",
       "  'formation_energy_peratom': -0.67483,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.934982303427903, 0.0, 0.0],\n",
       "    [0.0, 3.934982303427903, -0.0],\n",
       "    [0.0, 0.0, 3.934904359989945]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.96749, 1.96749, 1.96745],\n",
       "    [0.0, 1.96749, 1.96745],\n",
       "    [1.96749, 1.96749, 0.0],\n",
       "    [1.96749, 0.0, 1.96745]],\n",
       "   'elements': ['Rb', 'Ni', 'O', 'O', 'O'],\n",
       "   'abc': [3.93498, 3.93498, 3.9349],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.666,\n",
       "  'spillage': 0.383,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 0.5188,\n",
       "  'maxdiff_bz': 0.6524,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -2.62668,\n",
       "  'epsx': 187.4555,\n",
       "  'epsy': 187.4555,\n",
       "  'epsz': 187.4745,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.3689999999999998,\n",
       "  'max_efg': 118.115,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.3301,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['Ni',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-59.057',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '118.115',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-59.057']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38325.xml target='_blank' >JVASP-38325</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.237,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38325.zip,https://ndownloader.figshare.com/files/24296936',\n",
       "   'OPT-Bandst,JVASP-38325.zip,https://ndownloader.figshare.com/files/23884862',\n",
       "   'DFT-SCF,JVASP-38325.zip,https://ndownloader.figshare.com/files/23361701'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-975373',\n",
       "  'search': '-Ni-O-Rb'},\n",
       " {'jid': 'JVASP-64005',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BaNaSc',\n",
       "  'formation_energy_peratom': 0.90168,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.034701710064113, 4.034701710064113],\n",
       "    [4.034701710064113, -0.0, 4.034701710064113],\n",
       "    [4.034701710064113, 4.034701710064113, -0.0]],\n",
       "   'coords': [[6.0520499999999995, 6.0520499999999995, 6.0520499999999995],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.0347, 4.0347, 4.0347]],\n",
       "   'elements': ['Ba', 'Na', 'Sc'],\n",
       "   'abc': [5.705927, 5.705927, 5.705927],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.481,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.16793,\n",
       "  'epsx': 92.7266,\n",
       "  'epsy': 92.7266,\n",
       "  'epsz': 92.7266,\n",
       "  'mepsx': 108.6954,\n",
       "  'mepsy': 108.5975,\n",
       "  'mepsz': 108.83,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.29,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9374,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64005.xml target='_blank' >JVASP-64005</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.595,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64005.zip,https://ndownloader.figshare.com/files/24865565',\n",
       "   'OPT-Bandst,JVASP-64005.zip,https://ndownloader.figshare.com/files/23976710',\n",
       "   'TBMBJ,JVASP-64005.zip,https://ndownloader.figshare.com/files/23686115',\n",
       "   'DFT-SCF,JVASP-64005.zip,https://ndownloader.figshare.com/files/23471921'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-7f9394aee8b9c8da',\n",
       "  'search': '-Ba-Na-Sc'},\n",
       " {'jid': 'JVASP-15056',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'HoAg',\n",
       "  'formation_energy_peratom': -0.37346,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.5898784382465787, 0.0, -0.0],\n",
       "    [-0.0, 3.5898784382465787, 0.0],\n",
       "    [0.0, 0.0, 3.5898784382465787]],\n",
       "   'coords': [[1.79494, 1.79494, 1.79494], [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ho', 'Ag'],\n",
       "   'abc': [3.58988, 3.58988, 3.58988],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.146,\n",
       "  'elastic_tensor': [[105.0, 61.5, 61.5, 0.0, 0.0, 0.0],\n",
       "   [61.5, 105.0, 61.5, -0.0, 0.0, 0.0],\n",
       "   [61.5, 61.5, 105.0, 0.0, -0.0, -0.0],\n",
       "   [0.0, -0.0, 0.0, 38.2, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 38.2, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 0.0, 38.2]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 90,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.12563,\n",
       "  'epsx': 57.3519,\n",
       "  'epsy': 57.3519,\n",
       "  'epsz': 57.3519,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.06, 104.22],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.0,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '605352,104474,58277,605351',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 10.74,\n",
       "  'p-Seebeck': 10.69,\n",
       "  'n-powerfact': 595.86,\n",
       "  'p-powerfact': 594.7,\n",
       "  'ncond': 5168304.2,\n",
       "  'pcond': 5201344.9,\n",
       "  'nkappa': 7600159100000000.0,\n",
       "  'pkappa': 7645013900000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Ho',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['Ag',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15056.xml target='_blank' >JVASP-15056</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.792,\n",
       "  'poisson': 0.32,\n",
       "  'raw_files': ['FD-ELAST,JVASP-15056.zip,https://ndownloader.figshare.com/files/22984382',\n",
       "   'OPT-LOPTICS,JVASP-15056.zip,https://ndownloader.figshare.com/files/24246746',\n",
       "   'OPT-Bandst,JVASP-15056.zip,https://ndownloader.figshare.com/files/23788364'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 76.0,\n",
       "  'shear_modulus_gv': 31.62,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-2778',\n",
       "  'search': '-Ag-Ho'},\n",
       " {'jid': 'JVASP-38317',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'RbF3',\n",
       "  'formation_energy_peratom': -1.27512,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-2.0299553777385855,\n",
       "     2.0299553777385855,\n",
       "     4.0288410774934045],\n",
       "    [2.0299553777385855, -2.0299553777385855, 4.0288410774934045],\n",
       "    [2.0299553777385855, 2.0299553777385855, -4.0288410774934045]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.0999200213746011e-16, 2.0299640599199895, 2.01442],\n",
       "    [2.0299640599199895, 1.0999200213746011e-16, 2.01442],\n",
       "    [0.0, 0.0, 4.02884]],\n",
       "   'elements': ['Rb', 'F', 'F', 'F'],\n",
       "   'abc': [4.947022, 4.947022, 4.947022],\n",
       "   'angles': [131.5476, 131.5476, 70.9444],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 0.411,\n",
       "  'elastic_tensor': [[-8.7, 60.2, 24.3, 0.0, 0.0, -0.0],\n",
       "   [60.2, -8.7, 24.3, 0.0, -0.0, 0.0],\n",
       "   [24.3, 24.3, 26.4, 0.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 1.5, 0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 6.3, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 0.0, 7.0]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 0.4926,\n",
       "  'maxdiff_bz': 0.5808,\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -0.81609,\n",
       "  'epsx': 67.1301,\n",
       "  'epsy': 67.1301,\n",
       "  'epsz': 71.4519,\n",
       "  'mepsx': 172.0199,\n",
       "  'mepsy': 172.0591,\n",
       "  'mepsz': 143.5364,\n",
       "  'modes': [-77.11,\n",
       "   -77.08,\n",
       "   -48.4,\n",
       "   -46.82,\n",
       "   -9.91,\n",
       "   -9.87,\n",
       "   -0.28,\n",
       "   -0.26,\n",
       "   -0.06,\n",
       "   58.4,\n",
       "   58.4,\n",
       "   66.66,\n",
       "   66.76,\n",
       "   96.02,\n",
       "   96.06,\n",
       "   98.27,\n",
       "   104.14,\n",
       "   129.82,\n",
       "   141.25,\n",
       "   153.5,\n",
       "   153.55,\n",
       "   161.23,\n",
       "   161.25,\n",
       "   171.16],\n",
       "  'magmom_outcar': 1.7970000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 53.2468955,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 52.24180953,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 16.34694372,\n",
       "  'max_ir_mode': 0.09,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 16.02,\n",
       "  'p-Seebeck': 15.263333333333334,\n",
       "  'n-powerfact': 117.52,\n",
       "  'p-powerfact': 106.67,\n",
       "  'ncond': 547773.7133333334,\n",
       "  'pcond': 549192.43,\n",
       "  'nkappa': 596637703333333.0,\n",
       "  'pkappa': 598716170000000.0,\n",
       "  'ehull': 0.3523,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '2.618',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '2.618',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-5.235'],\n",
       "   ['F',\n",
       "    'd',\n",
       "    '58.837',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '58.837',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-117.675'],\n",
       "   ['F',\n",
       "    'b',\n",
       "    '-135.049',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-135.049',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '270.098']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38317.xml target='_blank' >JVASP-38317</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 3.562,\n",
       "  'poisson': 0.51,\n",
       "  'raw_files': ['FD-ELAST,JVASP-38317.zip,https://ndownloader.figshare.com/files/23075342',\n",
       "   'DFPT,JVASP-38317.zip,https://ndownloader.figshare.com/files/22954394',\n",
       "   'OPT-LOPTICS,JVASP-38317.zip,https://ndownloader.figshare.com/files/24296852',\n",
       "   'OPT-Bandst,JVASP-38317.zip,https://ndownloader.figshare.com/files/23884793',\n",
       "   'TBMBJ,JVASP-38317.zip,https://ndownloader.figshare.com/files/23663657',\n",
       "   'DFT-SCF,JVASP-38317.zip,https://ndownloader.figshare.com/files/23361650'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 25.18,\n",
       "  'shear_modulus_gv': -3.69,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-975337',\n",
       "  'search': '-F-Rb'},\n",
       " {'jid': 'JVASP-64131',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CuSe',\n",
       "  'formation_energy_peratom': 0.2644,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.921138210907879, 4.921138210907879],\n",
       "    [4.921138210907879, 0.0, 4.921138210907879],\n",
       "    [4.921138210907879, 4.921138210907879, 0.0]],\n",
       "   'coords': [[6.161840076864912, 3.6804448442750415, 3.6804448442750415],\n",
       "    [6.161840076864912, 6.161840076864912, 6.161840076864912],\n",
       "    [3.6804448442750415, 6.161840076864912, 3.6804448442750415],\n",
       "    [3.6804448442750415, 3.6804448442750415, 6.161840076864912],\n",
       "    [2.46057, 2.46057, 2.46057],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Cu', 'Se'],\n",
       "   'abc': [6.959543, 6.959543, 6.959543],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.26628,\n",
       "  'epsx': 113.7027,\n",
       "  'epsy': 113.7027,\n",
       "  'epsz': 113.7027,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0378,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64131.xml target='_blank' >JVASP-64131</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.82,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64131.zip,https://ndownloader.figshare.com/files/24861233',\n",
       "   'OPT-Bandst,JVASP-64131.zip,https://ndownloader.figshare.com/files/23977565',\n",
       "   'DFT-SCF,JVASP-64131.zip,https://ndownloader.figshare.com/files/23472659'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-fc93c02532a69346',\n",
       "  'search': '-Ba-Cu-Se'},\n",
       " {'jid': 'JVASP-37031',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'TiFe2Sb',\n",
       "  'formation_energy_peratom': -0.23465,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.0210603354185386, 3.0210603354185386, -0.0],\n",
       "    [3.0210603354185386, 0.0, -3.0210603354185386],\n",
       "    [0.0, 3.0210603354185386, -3.0210603354185386]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.51053, 1.51053, -1.51053],\n",
       "    [4.53159, 4.53159, -4.53159],\n",
       "    [3.02106, 3.02106, -3.02106]],\n",
       "   'elements': ['Ti', 'Fe', 'Fe', 'Sb'],\n",
       "   'abc': [4.272424, 4.272424, 4.272424],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 5.84,\n",
       "  'magmom_oszicar': 1.02,\n",
       "  'spillage': 0.04,\n",
       "  'elastic_tensor': [[191.7, 182.5, 182.5, -0.0, -0.0, -0.0],\n",
       "   [182.5, 191.7, 182.5, -0.0, 0.0, -0.0],\n",
       "   [182.5, 182.5, 191.7, -0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 69.4, -0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, 69.4, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 0.0, 69.4]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 0.4842,\n",
       "  'maxdiff_bz': 0.5183,\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -4.32991,\n",
       "  'epsx': 51.4572,\n",
       "  'epsy': 51.4572,\n",
       "  'epsz': 51.4572,\n",
       "  'mepsx': 52.1539,\n",
       "  'mepsy': 52.1539,\n",
       "  'mepsz': 52.1539,\n",
       "  'modes': [-0.05,\n",
       "   -0.05,\n",
       "   -0.05,\n",
       "   95.64,\n",
       "   124.33,\n",
       "   129.33,\n",
       "   157.36,\n",
       "   160.71,\n",
       "   191.89,\n",
       "   202.77,\n",
       "   215.48,\n",
       "   229.49,\n",
       "   245.01,\n",
       "   267.6],\n",
       "  'magmom_outcar': 1.1080000000000003,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -6.87,\n",
       "  'p-Seebeck': -7.239999999999999,\n",
       "  'n-powerfact': 41.22,\n",
       "  'p-powerfact': 45.71,\n",
       "  'ncond': 872244.08,\n",
       "  'pcond': 870976.15,\n",
       "  'nkappa': 1176486400000000.2,\n",
       "  'pkappa': 1172619799999999.8,\n",
       "  'ehull': 0.0465,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37031.xml target='_blank' >JVASP-37031</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.471,\n",
       "  'poisson': 0.43,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37031.zip,https://ndownloader.figshare.com/files/23037923',\n",
       "   'OPT-LOPTICS,JVASP-37031.zip,https://ndownloader.figshare.com/files/24290393',\n",
       "   'OPT-Bandst,JVASP-37031.zip,https://ndownloader.figshare.com/files/23885204',\n",
       "   'TBMBJ,JVASP-37031.zip,https://ndownloader.figshare.com/files/23641067',\n",
       "   'DFT-SCF,JVASP-37031.zip,https://ndownloader.figshare.com/files/23353106'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 185.57,\n",
       "  'shear_modulus_gv': 43.48,\n",
       "  'mbj_bandgap': 0.114,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-998970',\n",
       "  'search': '-Fe-Sb-Ti'},\n",
       " {'jid': 'JVASP-98615',\n",
       "  'spg_number': '186',\n",
       "  'spg_symbol': 'P6_3mc',\n",
       "  'formula': 'Ca3La3B5O15',\n",
       "  'formation_energy_peratom': -3.27414,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.294,\n",
       "  'atoms': {'lattice_mat': [[10.549237082544808, 0.0, -0.0],\n",
       "    [-5.274618541272404, 9.135907296592325, 0.0],\n",
       "    [-0.0, 0.0, 6.395150403220326]],\n",
       "   'coords': [[3.0615775524440765, 4.323004009846563, 1.6742050484709565],\n",
       "    [-2.213042553048332, 4.812905990153438, 4.871780048470956],\n",
       "    [-5.274620410943637e-08, 8.646008111052232, 4.871780048470956],\n",
       "    [5.274620052746204, 0.4899018889477673, 1.6742050484709565],\n",
       "    [7.487662553048328, 4.323004009846563, 1.6742050484709565],\n",
       "    [2.2130424475559214, 4.812905990153438, 4.871780048470956],\n",
       "    [8.07620407116781, 1.4278079856986392, 3.7144517012470195],\n",
       "    [-5.2746204976097694e-08, 2.8556160627563867, 0.516876701247021],\n",
       "    [5.2746200527462, 6.280293937243613, 3.7144517012470195],\n",
       "    [2.473036034324595, 1.4278079856986392, 3.7144517012470195],\n",
       "    [-2.8015840711678104, 7.708102014301358, 0.516876701247021],\n",
       "    [2.8015839656754022, 7.708102014301358, 0.516876701247021],\n",
       "    [0.0, 0.0, 4.784952752287128],\n",
       "    [-2.124675599870856, 7.317288718935594, 3.4991625270612023],\n",
       "    [-5.274616695506514e-08, 6.090606697119681, 0.631527093775497],\n",
       "    [5.274620052746166, 3.0453033028803196, 3.829102093775497],\n",
       "    [0.0, 0.0, 1.587377752287127],\n",
       "    [7.3992955998708565, 1.818621281064411, 0.30158752706120046],\n",
       "    [2.1246755998709204, 7.317288718935594, 3.4991625270612023],\n",
       "    [3.7654782154681746e-14, 3.6372425621287565, 3.4991625270612023],\n",
       "    [5.27461999999997, 5.49866743787124, 0.30158752706120046],\n",
       "    [3.1499444001290717, 1.818621281064411, 0.30158752706120046],\n",
       "    [-4.077753587369339, 8.444898841672229, 4.7398251211752145],\n",
       "    [1.1968664126307373, 0.6910111583277758, 1.5422501211752144],\n",
       "    [5.274620000000043, 7.7538876833443835, 1.5422501211752144],\n",
       "    [-3.745196475421722e-14, 1.3820223166556165, 4.7398251211752145],\n",
       "    [5.274619999999958, 1.6472578612167572, 3.8240764332169985],\n",
       "    [9.352373587369339, 0.6910111583277758, 1.5422501211752144],\n",
       "    [-1.2107428720513995, 5.391583930608343, 0.6265014332170009],\n",
       "    [2.349042897137199, 2.7549170355063595, 6.04673076101693],\n",
       "    [4.077753587369263, 8.444898841672229, 4.7398251211752145],\n",
       "    [3.703857077581065e-14, 7.488652138783243, 0.6265014332170009],\n",
       "    [6.988890457597962, 0.6568723434638143, 6.04673076101693],\n",
       "    [-1.2113066452648342, 3.4117893789701688, 2.8491557610169305],\n",
       "    [6.485362872051399, 3.744326069391654, 3.8240764332169985],\n",
       "    [1.2107428720514783, 5.391583930608343, 0.6265014332170009],\n",
       "    [-1.6821885402053534, 7.061818691188341, 4.767213062408167],\n",
       "    [3.5924314597946463, 2.07409130881166, 1.5696380624081658],\n",
       "    [5.274619999999999, 4.987727382376681, 1.5696380624081658],\n",
       "    [6.956808540205355, 2.07409130881166, 1.5696380624081658],\n",
       "    [-5.866308201449434e-16, 4.148182617623321, 4.767213062408167],\n",
       "    [6.485926645264834, 5.72412062102983, 6.04673076101693],\n",
       "    [1.6821885402053556, 7.061818691188341, 4.767213062408167],\n",
       "    [4.063313354735165, 5.72412062102983, 6.04673076101693],\n",
       "    [8.200197102862797, 2.7549170355063595, 6.04673076101693],\n",
       "    [4.063877127948516, 3.744326069391654, 3.8240764332169985],\n",
       "    [1.211306645264837, 3.4117893789701688, 2.8491557610169305],\n",
       "    [3.560349542402034, 0.6568723434638143, 6.04673076101693],\n",
       "    [-1.7142704575979615, 8.479037656536187, 2.8491557610169305],\n",
       "    [2.925577102862795, 6.380992964493647, 2.8491557610169305],\n",
       "    [1.7142704575979606, 8.479037656536187, 2.8491557610169305],\n",
       "    [-2.925577102862799, 6.380992964493647, 2.8491557610169305]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'La',\n",
       "    'La',\n",
       "    'La',\n",
       "    'La',\n",
       "    'La',\n",
       "    'La',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [10.54924, 10.54924, 6.39515],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.49374,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '241233,93394',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98615.xml target='_blank' >JVASP-98615</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '186',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 4.478,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 52,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-6709',\n",
       "  'search': '-B-Ca-La-O'},\n",
       " {'jid': 'JVASP-14789',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'NdTe',\n",
       "  'formation_energy_peratom': -1.46013,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.8941538040930563,\n",
       "     1.668254e-10,\n",
       "     2.2482900275080633],\n",
       "    [1.2980512681883032, 3.671442969540841, 2.2482900275080633],\n",
       "    [4.718537e-10, 3.336509e-10, 4.496581053381577]],\n",
       "   'coords': [[0.0, 0.0, 0.0], [2.5961, 1.83572, 4.49658]],\n",
       "   'elements': ['Nd', 'Te'],\n",
       "   'abc': [4.496578, 4.496578, 4.49658],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 25.12,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.821,\n",
       "  'elastic_tensor': [[162.2, 10.4, 10.4, 0.0, 0.0, 0.0],\n",
       "   [10.4, 162.2, 10.4, 0.0, -0.0, -0.0],\n",
       "   [10.4, 10.4, 162.2, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 7.9, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 7.9, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 0.0, 7.9]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 0.112,\n",
       "  'maxdiff_bz': 1.8306,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.15769,\n",
       "  'epsx': 60.9057,\n",
       "  'epsy': 60.9057,\n",
       "  'epsz': 60.9057,\n",
       "  'mepsx': 97.5341,\n",
       "  'mepsy': 97.5262,\n",
       "  'mepsz': 97.5472,\n",
       "  'modes': [0.02, 0.02, 22.97, 35.86, 145.23, 145.39, 147.37],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.003,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '646019,646022,646023,646029,646031,76666,646011,29405',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -11.9,\n",
       "  'p-Seebeck': -11.93,\n",
       "  'n-powerfact': 906.8933333333333,\n",
       "  'p-powerfact': 903.2599999999999,\n",
       "  'ncond': 6399267.133333333,\n",
       "  'pcond': 6343916.733333333,\n",
       "  'nkappa': 9435752566666668.0,\n",
       "  'pkappa': 9353983000000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Te',\n",
       "    'b',\n",
       "    '-0.001',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0'],\n",
       "   ['Nd',\n",
       "    'a',\n",
       "    '-0.003',\n",
       "    '0.001',\n",
       "    '0.002',\n",
       "    '0.001',\n",
       "    '0.002',\n",
       "    '0.001',\n",
       "    '0.002',\n",
       "    '0.001',\n",
       "    '0.001']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14789.xml target='_blank' >JVASP-14789</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 7.022,\n",
       "  'poisson': 0.33,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14789.zip,https://ndownloader.figshare.com/files/22990691',\n",
       "   'OPT-LOPTICS,JVASP-14789.zip,https://ndownloader.figshare.com/files/24249014',\n",
       "   'OPT-Bandst,JVASP-14789.zip,https://ndownloader.figshare.com/files/23786762',\n",
       "   'TBMBJ,JVASP-14789.zip,https://ndownloader.figshare.com/files/23610305',\n",
       "   'DFT-SCF,JVASP-14789.zip,https://ndownloader.figshare.com/files/23220191'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 61.0,\n",
       "  'shear_modulus_gv': 35.1,\n",
       "  'mbj_bandgap': 0.737,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570',\n",
       "  'search': '-Nd-Te'},\n",
       " {'jid': 'JVASP-98038',\n",
       "  'spg_number': '173',\n",
       "  'spg_symbol': 'P6_3',\n",
       "  'formula': 'La3CuSnS7',\n",
       "  'formation_energy_peratom': -1.71488,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.685,\n",
       "  'atoms': {'lattice_mat': [[10.339442653703818, -6.09141131e-08, -0.0],\n",
       "    [-5.169721271074221, 8.954219935040573, 0.0],\n",
       "    [-0.0, -0.0, 6.080064257470169]],\n",
       "   'coords': [[0.4513619277600112, 3.1940986430648692, 4.600611542475348],\n",
       "    [7.798951107037327, 1.98794031763934, 1.5605815424753486],\n",
       "    [2.991850820722683, 1.2061583254255301, 1.5605815424753486],\n",
       "    [2.177869179277313, 7.748061674574472, 4.600611542475348],\n",
       "    [-2.629231107037326, 6.966279682360659, 4.600611542475348],\n",
       "    [4.718358072239989, 5.76012135693513, 1.5605815424753486],\n",
       "    [0.0, 0.0, 4.371069578155437],\n",
       "    [0.0, 0.0, 1.3310395781554374],\n",
       "    [-5.169719950303981e-06, 5.969482984739971, 2.0198729010400336],\n",
       "    [5.16972516971995, 2.9847370152600283, 5.059902901040034],\n",
       "    [-1.7508111232253671, 4.61884792106508, 3.034211295581281],\n",
       "    [6.920531123225371, 4.335372078934918, 6.074241295581285],\n",
       "    [3.124632995495036, 3.8256713493295464, 6.074241295581285],\n",
       "    [-0.29427572618798076, 8.161043338722259, 3.034211295581281],\n",
       "    [-3.3662267652190905, 7.56383247810606, 1.409806423880408],\n",
       "    [2.105857223286661, 0.8666775969544259, 4.449836423880408],\n",
       "    [5.16972516971995, 2.9847370152600283, 2.681926974192972],\n",
       "    [0.30236398850575114, 2.257065118848365, 1.409806423880408],\n",
       "    [3.0638627767133357, 8.087542403045573, 1.409806423880408],\n",
       "    [8.53594676521909, 1.390387521893937, 4.449836423880408],\n",
       "    [2.045087004504961, 5.128548650670452, 3.034211295581281],\n",
       "    [-5.169719950303981e-06, 5.969482984739971, 5.721956974192971],\n",
       "    [4.8673560114942465, 6.6971548811516355, 4.449836423880408],\n",
       "    [5.463995726187979, 0.793176661277742, 6.074241295581285]],\n",
       "   'elements': ['La',\n",
       "    'La',\n",
       "    'La',\n",
       "    'La',\n",
       "    'La',\n",
       "    'La',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [10.33944, 10.339442, 6.08006],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.80222,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '155936,628248',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98038.xml target='_blank' >JVASP-98038</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '173',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 4.858,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-510566',\n",
       "  'search': '-Cu-La-S-Sn'},\n",
       " {'jid': 'JVASP-28636',\n",
       "  'spg_number': '156',\n",
       "  'spg_symbol': 'P3m1',\n",
       "  'formula': 'MoWSe2S2',\n",
       "  'formation_energy_peratom': -0.7351,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.586,\n",
       "  'atoms': {'lattice_mat': [[3.2573588143713175,\n",
       "     -5.119968079e-07,\n",
       "     -3.8845022072e-06],\n",
       "    [-1.628680227858753, 2.820955585474024, -1.32394701101e-05],\n",
       "    [-4.03749064683e-05, -0.0002137905541994, 34.34780437062582]],\n",
       "   'coords': [[-8.828921718708022e-07, 1.8805152618138945, 3.2595119256612315],\n",
       "    [1.628654157613694, 0.9402962312935979, 22.557245388879466],\n",
       "    [-1.661160914397698e-05, 1.880478121276838, 16.1234658475527],\n",
       "    [1.6286632866895512, 0.9403155114163857, 9.681471604766582],\n",
       "    [-9.614102756251627e-06, 1.8806398209333721, 11.390087460734314],\n",
       "    [-1.9111682395207612e-05, 1.880619083071634, 24.25381888099492],\n",
       "    [-2.156523998631828e-05, 1.8806291850442165, 7.972867237364079],\n",
       "    [-3.088782473239964e-05, 1.8806131134028166, 20.85894870301755],\n",
       "    [1.6286731550468518, 0.9401895017363896, 1.714936712189227],\n",
       "    [1.6286565166300537, 0.9401588497454011, 14.569822939955195],\n",
       "    [1.628684060844368, 0.9402022017137674, 4.8060444760417385],\n",
       "    [1.6286687753266784, 0.9401591026416993, 17.677259029432705]],\n",
       "   'elements': ['Mo',\n",
       "    'Mo',\n",
       "    'W',\n",
       "    'W',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [3.25736, 3.257363, 34.3478],\n",
       "   'angles': [90.0004, 90.0001, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -5.17236,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.04262,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 12.05635404,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 11.87784163,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 0.17851428,\n",
       "  'max_ir_mode': 0.05,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.123,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28636.xml target='_blank' >JVASP-28636</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '156',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.281,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-28636.zip,https://ndownloader.figshare.com/files/22950779',\n",
       "   'DFT-SCF,JVASP-28636.zip,https://ndownloader.figshare.com/files/23310215'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1027127',\n",
       "  'search': '-Mo-S-Se-W'},\n",
       " {'jid': 'JVASP-97916',\n",
       "  'spg_number': '26',\n",
       "  'spg_symbol': 'Pmc2_1',\n",
       "  'formula': 'RbCrF5',\n",
       "  'formation_energy_peratom': -2.80415,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.5400729544696095, 0.0, 0.0],\n",
       "    [0.0, 7.794239898590321, 0.0],\n",
       "    [0.0, 0.0, 9.664775533468397]],\n",
       "   'coords': [[2.770035, 6.83998192760401, 9.379183945238172],\n",
       "    [2.770035, 0.9542580723959846, 4.546793945238172],\n",
       "    [0.0, 2.739992907443901, 1.4771244284338203],\n",
       "    [0.0, 5.0542470925560945, 6.309514428433816],\n",
       "    [0.0, 6.72538318434208, 2.2194847622866734],\n",
       "    [2.770035, 4.500598670365759, 3.332201673885154],\n",
       "    [2.770035, 3.293641329634237, 8.164591673885154],\n",
       "    [0.0, 1.0688568156579203, 7.051874762286676],\n",
       "    [4.074098678032185, 3.6717748053158816, 4.250045779009234],\n",
       "    [1.4004593409250137, 5.343261587321689, 2.208759063893255],\n",
       "    [0.0, 6.629531605367007, 4.002806681947626],\n",
       "    [1.4659713219678159, 3.6717748053158816, 4.250045779009234],\n",
       "    [1.4004593409250137, 2.450978412678319, 7.041149063893258],\n",
       "    [0.0, 1.1647083946329928, 8.835196681947629],\n",
       "    [2.770035, 3.148055039015307, 2.120307518425231],\n",
       "    [0.0, 1.2867299535497114, 5.2615364614029],\n",
       "    [4.248709038305758, 0.19484257568264413, 2.1562357379425445],\n",
       "    [4.248709038305758, 7.5993974243173525, 6.988625737942543],\n",
       "    [1.2913609616942425, 7.5993974243173525, 6.988625737942543],\n",
       "    [2.770035, 4.646184960984695, 6.952697518425229],\n",
       "    [2.770035, 5.950660373435914, 4.378893081138182],\n",
       "    [2.770035, 1.843579626564085, 9.21128308113818],\n",
       "    [4.139610659074988, 2.450978412678319, 7.041149063893258],\n",
       "    [1.2913609616942425, 0.1948425756826449, 2.1562357379425445],\n",
       "    [4.139610659074988, 5.343261587321689, 2.208759063893255],\n",
       "    [1.4659713219678159, 4.122465194684116, 9.082435779009229],\n",
       "    [0.0, 6.507510046450295, 0.4291464614029012],\n",
       "    [4.074098678032185, 4.122465194684116, 9.082435779009227]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.54007, 7.79424, 9.66478],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.39619,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.741999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '418674',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97916.xml target='_blank' >JVASP-97916</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '26',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.7,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-645979',\n",
       "  'search': '-Cr-F-Rb'},\n",
       " {'jid': 'JVASP-18944',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'LaAs',\n",
       "  'formation_energy_peratom': -1.63611,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.7887381910924662,\n",
       "     -2.271781e-10,\n",
       "     2.1874283785201665],\n",
       "    [1.2629130629765348, 3.5720561168369054, 2.1874283785201665],\n",
       "    [8.777487e-10, 6.206619e-10, 4.374857753999722]],\n",
       "   'coords': [[0.0, 0.0, 0.0], [2.525825, 1.78603, 4.37486]],\n",
       "   'elements': ['La', 'As'],\n",
       "   'abc': [4.37486, 4.37486, 4.37486],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 7.21,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.069,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -4.43487,\n",
       "  'epsx': 36.0999,\n",
       "  'epsy': 36.0999,\n",
       "  'epsz': 36.0999,\n",
       "  'mepsx': 15.1651,\n",
       "  'mepsy': 15.1651,\n",
       "  'mepsz': 15.1651,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.003,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '52008,163361,106265',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -30.95,\n",
       "  'p-Seebeck': 8.37,\n",
       "  'n-powerfact': 316.81,\n",
       "  'p-powerfact': 21.36,\n",
       "  'ncond': 330660.5366666667,\n",
       "  'pcond': 304609.6533333333,\n",
       "  'nkappa': 705269176666666.8,\n",
       "  'pkappa': 738474253333333.4,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['As',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['La',\n",
       "    'a',\n",
       "    '-0.001',\n",
       "    '-0.001',\n",
       "    '0.003',\n",
       "    '-0.001',\n",
       "    '0.002',\n",
       "    '0.002',\n",
       "    '0.003',\n",
       "    '0.002',\n",
       "    '-0.001']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-18944.xml target='_blank' >JVASP-18944</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.997,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-18944.zip,https://ndownloader.figshare.com/files/24258041',\n",
       "   'OPT-Bandst,JVASP-18944.zip,https://ndownloader.figshare.com/files/23833259',\n",
       "   'TBMBJ,JVASP-18944.zip,https://ndownloader.figshare.com/files/23619773',\n",
       "   'DFT-SCF,JVASP-18944.zip,https://ndownloader.figshare.com/files/23266250'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.341,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-708',\n",
       "  'search': '-As-La'},\n",
       " {'jid': 'JVASP-64985',\n",
       "  'spg_number': '119',\n",
       "  'spg_symbol': 'I-4m2',\n",
       "  'formula': 'Be2RuPb',\n",
       "  'formation_energy_peratom': 0.41383,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.8459385258626313,\n",
       "     1.8459385258626313,\n",
       "     4.095548824573273],\n",
       "    [1.8459385258626313, -1.8459385258626313, 4.095548824573273],\n",
       "    [1.8459385258626313, 1.8459385258626313, -4.095548824573273]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.84594, 0.0, 2.047775],\n",
       "    [-1.1102230246251565e-16, 1.8459400000000001, 2.047775],\n",
       "    [0.0, 0.0, 4.09555]],\n",
       "   'elements': ['Be', 'Be', 'Ru', 'Pb'],\n",
       "   'abc': [4.856801, 4.856801, 4.856801],\n",
       "   'angles': [135.3236, 135.3236, 65.0279],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[159.2, 138.3, 96.1, 0.0, 0.0, -0.0],\n",
       "   [138.3, 159.2, 96.1, 0.0, -0.0, 0.0],\n",
       "   [96.1, 96.1, 236.4, 0.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 53.7, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 15.9, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, -0.0, 15.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -2.39003,\n",
       "  'epsx': 40.1831,\n",
       "  'epsy': 40.1831,\n",
       "  'epsz': 32.227,\n",
       "  'mepsx': 48.2581,\n",
       "  'mepsy': 48.2581,\n",
       "  'mepsz': 30.7064,\n",
       "  'modes': [-151.43,\n",
       "   -136.03,\n",
       "   -48.99,\n",
       "   -0.06,\n",
       "   -0.06,\n",
       "   -0.05,\n",
       "   120.5,\n",
       "   131.84,\n",
       "   135.7,\n",
       "   161.95,\n",
       "   163.38,\n",
       "   180.12,\n",
       "   185.32,\n",
       "   306.71,\n",
       "   316.29,\n",
       "   406.81,\n",
       "   414.71],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 100.207,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6836,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Be',\n",
       "    'a',\n",
       "    '1.818',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '1.818',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-3.637'],\n",
       "   ['Be',\n",
       "    'd',\n",
       "    '-3.652',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-3.652',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '7.304'],\n",
       "   ['Ru',\n",
       "    'c',\n",
       "    '-2.542',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-2.542',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '5.085'],\n",
       "   ['Pb',\n",
       "    'b',\n",
       "    '50.104',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '50.104',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-100.207']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64985.xml target='_blank' >JVASP-64985</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '119',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 9.706,\n",
       "  'poisson': 0.41,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64985.zip,https://ndownloader.figshare.com/files/23079035',\n",
       "   'OPT-LOPTICS,JVASP-64985.zip,https://ndownloader.figshare.com/files/24890174',\n",
       "   'OPT-Bandst,JVASP-64985.zip,https://ndownloader.figshare.com/files/23976152',\n",
       "   'TBMBJ,JVASP-64985.zip,https://ndownloader.figshare.com/files/23686883',\n",
       "   'DFT-SCF,JVASP-64985.zip,https://ndownloader.figshare.com/files/23489567'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 135.09,\n",
       "  'shear_modulus_gv': 32.05,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-dfcd0ae848f85314',\n",
       "  'search': '-Be-Pb-Ru'},\n",
       " {'jid': 'JVASP-64784',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4NiBr',\n",
       "  'formation_energy_peratom': 0.49424,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.732542486746979, 5.732542486746979],\n",
       "    [5.732542486746979, -0.0, 5.732542486746979],\n",
       "    [5.732542486746979, 5.732542486746979, -0.0]],\n",
       "   'coords': [[7.16848766578928, 4.2965866016706515, 4.2965866016706515],\n",
       "    [7.16848766578928, 7.16848766578928, 7.16848766578928],\n",
       "    [4.2965866016706515, 7.16848766578928, 4.2965866016706515],\n",
       "    [4.2965866016706515, 4.2965866016706515, 7.16848766578928],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.86627, 2.86627, 2.86627]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ni', 'Br'],\n",
       "   'abc': [8.107036, 8.107036, 8.107036],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.621,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[12305.562627206093,\n",
       "    117304.3190104069,\n",
       "    303960.4751434898,\n",
       "    213426.90490739417,\n",
       "    73609.3004678484,\n",
       "    25040.606195877663],\n",
       "   [135790.67300918157,\n",
       "    215450.05296753818,\n",
       "    162407.4570509332,\n",
       "    522099.4523290314,\n",
       "    51509.16332454216,\n",
       "    73833.37748601534],\n",
       "   [210408.32005878136,\n",
       "    390678.2811741057,\n",
       "    407484.0575366282,\n",
       "    379922.55770751194,\n",
       "    62181.37254133314,\n",
       "    51598.20250055692],\n",
       "   [65836.61406392494,\n",
       "    167482.6900837749,\n",
       "    359643.5889829292,\n",
       "    102990.1439819466,\n",
       "    114391.3177742364,\n",
       "    111926.47057439965],\n",
       "   [28924.607753478365,\n",
       "    27094.645481147272,\n",
       "    108773.43668247126,\n",
       "    10008.773244586466,\n",
       "    39373.924276174985,\n",
       "    108229.19219860117],\n",
       "   [213881.51384036927,\n",
       "    224637.2107123838,\n",
       "    432244.568044078,\n",
       "    112822.77864706758,\n",
       "    61962.812196452614,\n",
       "    13784.834656045181]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.49965,\n",
       "  'epsx': 76.3655,\n",
       "  'epsy': 76.3655,\n",
       "  'epsz': 76.3655,\n",
       "  'mepsx': 87.6977,\n",
       "  'mepsy': 84.3589,\n",
       "  'mepsz': 84.6177,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.7819999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.083,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64784.xml target='_blank' >JVASP-64784</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.032,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64784.zip,https://ndownloader.figshare.com/files/24863345',\n",
       "   'OPT-Bandst,JVASP-64784.zip,https://ndownloader.figshare.com/files/23975096',\n",
       "   'TBMBJ,JVASP-64784.zip,https://ndownloader.figshare.com/files/23686718',\n",
       "   'DFT-SCF,JVASP-64784.zip,https://ndownloader.figshare.com/files/23488799'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-e17d9ee3ac4e6b84',\n",
       "  'search': '-Ba-Br-Ni'},\n",
       " {'jid': 'JVASP-64093',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BaSrCd',\n",
       "  'formation_energy_peratom': 0.2523,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.039622357497446, 4.039622357497446],\n",
       "    [4.039622357497446, 0.0, 4.039622357497446],\n",
       "    [4.039622357497446, 4.039622357497446, -0.0]],\n",
       "   'coords': [[6.059430000000001, 6.059430000000001, 6.059430000000001],\n",
       "    [4.03962, 4.03962, 4.03962],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Sr', 'Cd'],\n",
       "   'abc': [5.712885, 5.712885, 5.712885],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 1.45376,\n",
       "  'epsx': 84.8918,\n",
       "  'epsy': 84.8918,\n",
       "  'epsz': 84.8918,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.5501,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64093.xml target='_blank' >JVASP-64093</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.249,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64093.zip,https://ndownloader.figshare.com/files/24861053',\n",
       "   'OPT-Bandst,JVASP-64093.zip,https://ndownloader.figshare.com/files/23977277',\n",
       "   'DFT-SCF,JVASP-64093.zip,https://ndownloader.figshare.com/files/23472335'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-dcf44ad12ec955bd',\n",
       "  'search': '-Ba-Cd-Sr'},\n",
       " {'jid': 'JVASP-98551',\n",
       "  'spg_number': '185',\n",
       "  'spg_symbol': 'P6_3cm',\n",
       "  'formula': 'TmFeO3',\n",
       "  'formation_energy_peratom': -2.65468,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.055850481709658, -0.0, 0.0],\n",
       "    [-3.027925240854829, 5.2445210007303835, -0.0],\n",
       "    [-0.0, -0.0, 11.343713357600736]],\n",
       "   'coords': [[3.027926361259971, 1.7481715851600168, 8.290543168656319],\n",
       "    [3.027926361259971, 1.7481715851600168, 2.6186881686563184],\n",
       "    [0.0, 0.0, 3.1590472966262624],\n",
       "    [-6.36125997050956e-06, 3.496348414839983, 2.6186881686563184],\n",
       "    [0.0, 0.0, 8.830902296626263],\n",
       "    [-6.36125997050956e-06, 3.496348414839983, 8.290543168656319],\n",
       "    [1.0104901614364938, 1.7502232098132895, 5.684671912417398],\n",
       "    [2.0174298385635074, 3.49429679018671, 0.012816912417398487],\n",
       "    [4.034866339885073, 0.0, 5.684671912417398],\n",
       "    [-1.0104934986784333, 1.7502232098132895, 0.012816912417398487],\n",
       "    [2.0209836601149265, 0.0, 0.012816912417398487],\n",
       "    [-2.0174365013215665, 3.49429679018671, 5.684671912417398],\n",
       "    [3.8645251381859826, 0.0, 3.8252880186082296],\n",
       "    [2.1074014320867556, 3.6501324204743444, 1.8808401379664046],\n",
       "    [4.214809824071498, 0.0, 7.5526951379664],\n",
       "    [-0.9205216080152556, 1.594387579525654, 1.8808401379664046],\n",
       "    [-1.9322657598301614, 3.346776980560158, 3.8252880186082296],\n",
       "    [1.0956606216441782, 1.897743019439842, 3.8252880186082296],\n",
       "    [1.9322593783558206, 3.346776980560158, 9.497143018608226],\n",
       "    [1.8410401759285013, 0.0, 1.8808401379664046],\n",
       "    [3.027926361259971, 1.7481715851600168, 0.24637136130364753],\n",
       "    [2.191324861814018, 0.0, 9.497143018608226],\n",
       "    [0.0, 0.0, 5.420304375204656],\n",
       "    [3.027926361259971, 1.7481715851600168, 5.918226361303647],\n",
       "    [-2.1074083919847437, 3.6501324204743444, 7.5526951379664],\n",
       "    [0.0, 0.0, 11.09215937520466],\n",
       "    [0.9205185679132458, 1.594387579525654, 7.5526951379664],\n",
       "    [-1.0956642401698389, 1.897743019439842, 9.497143018608226],\n",
       "    [-6.36125997050956e-06, 3.496348414839983, 5.918226361303647],\n",
       "    [-6.36125997050956e-06, 3.496348414839983, 0.24637136130364753]],\n",
       "   'elements': ['Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.05585, 6.055853, 11.34371],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.8526,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 21.683999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '55404',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0323,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98551.xml target='_blank' >JVASP-98551</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '185',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 7.543,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 30,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-566279',\n",
       "  'search': '-Fe-O-Tm'},\n",
       " {'jid': 'JVASP-39448',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RuPbO3',\n",
       "  'formation_energy_peratom': -1.1063,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.9765833748131385, 0.0, -0.0],\n",
       "    [-0.0, 3.9765833748131385, -0.0],\n",
       "    [0.0, -0.0, 3.9765833748131385]],\n",
       "   'coords': [[1.98829, 1.98829, 1.98829],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.98829, 1.98829, 0.0],\n",
       "    [1.98829, 0.0, 1.98829],\n",
       "    [0.0, 1.98829, 1.98829]],\n",
       "   'elements': ['Ru', 'Pb', 'O', 'O', 'O'],\n",
       "   'abc': [3.97658, 3.97658, 3.97658],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.433,\n",
       "  'spillage': 0.249,\n",
       "  'elastic_tensor': [[187.6, 182.5, 182.5, 0.0, -0.0, -0.0],\n",
       "   [182.5, 187.6, 182.5, 0.0, -0.0, 0.0],\n",
       "   [182.5, 182.5, 187.6, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 62.0, 0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 62.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 0.0, 62.0]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 0.5804,\n",
       "  'maxdiff_bz': 0.7529,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.29543,\n",
       "  'epsx': 72.1677,\n",
       "  'epsy': 72.1677,\n",
       "  'epsz': 72.1677,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-77.21, 0.1, 0.1, 0.1, 149.5, 185.55, 533.79],\n",
       "  'magmom_outcar': 1.321,\n",
       "  'max_efg': 86.893,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 0.15,\n",
       "  'p-Seebeck': 0.10000000000000002,\n",
       "  'n-powerfact': 0.07,\n",
       "  'p-powerfact': 0.03,\n",
       "  'ncond': 3172039.1,\n",
       "  'pcond': 3171481.4,\n",
       "  'nkappa': 4594542500000001.0,\n",
       "  'pkappa': 4601366500000000.0,\n",
       "  'ehull': 0.1373,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Ru',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['Pb',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-43.447',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-43.447',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '86.893']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-39448.xml target='_blank' >JVASP-39448</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.408,\n",
       "  'poisson': 0.44,\n",
       "  'raw_files': ['FD-ELAST,JVASP-39448.zip,https://ndownloader.figshare.com/files/23051828',\n",
       "   'OPT-LOPTICS,JVASP-39448.zip,https://ndownloader.figshare.com/files/24294188',\n",
       "   'OPT-Bandst,JVASP-39448.zip,https://ndownloader.figshare.com/files/23914025',\n",
       "   'DFT-SCF,JVASP-39448.zip,https://ndownloader.figshare.com/files/23358254'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 184.2,\n",
       "  'shear_modulus_gv': 38.22,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-974337',\n",
       "  'search': '-O-Pb-Ru'},\n",
       " {'jid': 'JVASP-37049',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ti2GaNi',\n",
       "  'formation_energy_peratom': -0.2525,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.077385669628773, 3.077385669628773, 0.0],\n",
       "    [3.077385669628773, 0.0, -3.077385669628773],\n",
       "    [0.0, 3.077385669628773, -3.077385669628773]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.616085, 4.616085, -4.616085],\n",
       "    [1.538695, 1.538695, -1.538695],\n",
       "    [3.07739, 3.07739, -3.07739]],\n",
       "   'elements': ['Ti', 'Ti', 'Ga', 'Ni'],\n",
       "   'abc': [4.352087, 4.352087, 4.352087],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.997,\n",
       "  'spillage': 0.027,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 0.4092,\n",
       "  'maxdiff_bz': 0.4752,\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -2.99934,\n",
       "  'epsx': 245.8256,\n",
       "  'epsy': 245.8256,\n",
       "  'epsz': 245.8256,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.6430000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 11.68,\n",
       "  'p-Seebeck': 14.93,\n",
       "  'n-powerfact': 84.22,\n",
       "  'p-powerfact': 138.7,\n",
       "  'ncond': 616821.02,\n",
       "  'pcond': 622178.19,\n",
       "  'nkappa': 1258662799999999.8,\n",
       "  'pkappa': 1255941200000000.0,\n",
       "  'ehull': 0.2089,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37049.xml target='_blank' >JVASP-37049</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.386,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-37049.zip,https://ndownloader.figshare.com/files/24290549',\n",
       "   'OPT-Bandst,JVASP-37049.zip,https://ndownloader.figshare.com/files/23885381',\n",
       "   'DFT-SCF,JVASP-37049.zip,https://ndownloader.figshare.com/files/23353169'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-999053',\n",
       "  'search': '-Ga-Ni-Ti'},\n",
       " {'jid': 'JVASP-15260',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Li2GaPt',\n",
       "  'formation_energy_peratom': -0.69134,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.702487021116177,\n",
       "     6.664505e-10,\n",
       "     2.1376324978877292],\n",
       "    [1.2341620091537202, 3.4907386417261073, 2.137632497887729],\n",
       "    [-2.5749678e-09, -1.8207775e-09, 4.2752640046954085]],\n",
       "   'coords': [[2.468325, 1.74537, 4.27526],\n",
       "    [1.2341625, 0.872685, 2.13763],\n",
       "    [3.7024874999999997, 2.618055, 6.412890000000001],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Li', 'Li', 'Ga', 'Pt'],\n",
       "   'abc': [4.275265, 4.275264, 4.27526],\n",
       "   'angles': [60.0, 60.0, 60.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.657,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -1.88062,\n",
       "  'epsx': 44.3218,\n",
       "  'epsy': 44.3218,\n",
       "  'epsz': 44.3218,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '106713,107086',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -5.36,\n",
       "  'p-Seebeck': -5.419999999999999,\n",
       "  'n-powerfact': 306.35,\n",
       "  'p-powerfact': 312.45,\n",
       "  'ncond': 10674808.333333334,\n",
       "  'pcond': 10643009.0,\n",
       "  'nkappa': 1.5578284666666666e+16,\n",
       "  'pkappa': 1.5537736666666662e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15260.xml target='_blank' >JVASP-15260</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.375,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-15260.zip,https://ndownloader.figshare.com/files/24248564',\n",
       "   'OPT-Bandst,JVASP-15260.zip,https://ndownloader.figshare.com/files/23789450'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-3726',\n",
       "  'search': '-Ga-Li-Pt'},\n",
       " {'jid': 'JVASP-64429',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4LiSn',\n",
       "  'formation_energy_peratom': 0.22923,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.088248159981271, 5.088248159981271],\n",
       "    [5.088248159981271, 0.0, 5.088248159981271],\n",
       "    [5.088248159981271, 5.088248159981271, 0.0]],\n",
       "   'coords': [[6.377431261911027, 3.799073826338995, 3.799073826338995],\n",
       "    [6.377431261911027, 6.377431261911027, 6.377431261911027],\n",
       "    [3.799073826338995, 6.377431261911027, 3.799073826338995],\n",
       "    [3.799073826338995, 3.799073826338995, 6.377431261911027],\n",
       "    [2.544125, 2.544125, 2.544125],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Li', 'Sn'],\n",
       "   'abc': [7.195872, 7.195872, 7.195872],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': 0.19928,\n",
       "  'epsx': 128.4032,\n",
       "  'epsy': 128.4032,\n",
       "  'epsz': 128.4032,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.582,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64429.xml target='_blank' >JVASP-64429</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.254,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64429.zip,https://ndownloader.figshare.com/files/24862304',\n",
       "   'OPT-Bandst,JVASP-64429.zip,https://ndownloader.figshare.com/files/23973857',\n",
       "   'DFT-SCF,JVASP-64429.zip,https://ndownloader.figshare.com/files/23473847'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-5a7e8acc79612c54',\n",
       "  'search': '-Ba-Li-Sn'},\n",
       " {'jid': 'JVASP-87040',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'VP4',\n",
       "  'formation_energy_peratom': -0.3635,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.78251910942328,\n",
       "     -0.0163816369029431,\n",
       "     2.2871031484788147],\n",
       "    [1.889190408085675, 5.505504170650594, 0.9034512202237881],\n",
       "    [0.0088515725195908, -0.0081903133493044, 6.125362571601327]],\n",
       "   'coords': [[0.7784041561965825, 1.368184991810643, 5.729641183102422],\n",
       "    [5.902155843803418, 4.112745008189357, 3.5862688168975776],\n",
       "    [2.969525951412136, 1.696368839512263, 4.818193568444033],\n",
       "    [4.894949834409022, 1.0236211604905192, 5.7389710690752125],\n",
       "    [1.5012125681766437, 1.7766599554036369, 1.8089408722535787],\n",
       "    [3.3766256409220503, 0.9597100282142519, 2.705802162031303],\n",
       "    [5.179347431823356, 3.704270044596363, 7.5069691277464194],\n",
       "    [3.3039343590779486, 4.521219971785747, 6.6101078379686955],\n",
       "    [1.785610165590977, 4.45730883950948, 3.576938930924788],\n",
       "    [3.7110340485878655, 3.7845611604877383, 4.497716431555966]],\n",
       "   'elements': ['V', 'V', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'],\n",
       "   'abc': [5.301282, 5.890313, 6.125372],\n",
       "   'angles': [81.2228, 64.359, 69.352],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[232.9, 86.8, 29.1, 0.0, 9.2, 0.0],\n",
       "   [86.8, 257.5, 38.3, -0.0, -19.3, 0.0],\n",
       "   [29.1, 38.3, 231.3, -0.0, -28.4, -0.0],\n",
       "   [0.0, -0.0, -0.0, 129.0, 0.0, 0.8],\n",
       "   [9.2, -19.3, -28.4, 0.0, 72.3, -0.0],\n",
       "   [0.0, 0.0, -0.0, 0.8, -0.0, 35.5]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -4.69268,\n",
       "  'epsx': 58.628,\n",
       "  'epsy': 74.5699,\n",
       "  'epsz': 71.7163,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '38315',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '1D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87040.xml target='_blank' >JVASP-87040</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.598,\n",
       "  'poisson': 0.22,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-87040.zip,https://ndownloader.figshare.com/files/25257497',\n",
       "   'OPT-Bandst,JVASP-87040.zip,https://ndownloader.figshare.com/files/24011726',\n",
       "   'DFT-SCF,JVASP-87040.zip,https://ndownloader.figshare.com/files/23568851'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 114.46,\n",
       "  'shear_modulus_gv': 85.19,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8251',\n",
       "  'search': '-P-V'},\n",
       " {'jid': 'JVASP-16080',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Mn',\n",
       "  'formation_energy_peratom': 0.07558,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.142781922896109,\n",
       "     -8.823562e-10,\n",
       "     1.2371357802365175],\n",
       "    [0.7142609726349162, 2.0202345250669245, 1.2371357802365175],\n",
       "    [-0.0, 0.0, 2.474271560473035]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['Mn'],\n",
       "   'abc': [2.474272, 2.47427, 2.47427],\n",
       "   'angles': [59.9999, 59.9999, 59.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[382.0, 230.7, 230.7, -0.0, 0.0, -0.0],\n",
       "   [230.7, 382.0, 230.7, 0.0, -0.0, -0.0],\n",
       "   [230.7, 230.7, 382.0, 0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 162.0, 0.0, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 162.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 0.0, 162.0]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.56474,\n",
       "  'epsx': 127.4387,\n",
       "  'epsy': 127.4388,\n",
       "  'epsz': 127.4388,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [0.05, 0.05, 0.05, 158.21, 254.44],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.006,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '41509',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -2.65,\n",
       "  'p-Seebeck': -2.65,\n",
       "  'n-powerfact': 105.58,\n",
       "  'p-powerfact': 105.31,\n",
       "  'ncond': 15027475.333333334,\n",
       "  'pcond': 15023093.666666666,\n",
       "  'nkappa': 2.2063094333333332e+16,\n",
       "  'pkappa': 2.2062968333333332e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 22.90009558838419,\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Mn',\n",
       "    'a',\n",
       "    '0.004',\n",
       "    '-0.001',\n",
       "    '0.002',\n",
       "    '-0.001',\n",
       "    '-0.006',\n",
       "    '0.001',\n",
       "    '0.002',\n",
       "    '0.001',\n",
       "    '0.002']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-16080.xml target='_blank' >JVASP-16080</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.517,\n",
       "  'poisson': 0.31,\n",
       "  'raw_files': ['FD-ELAST,JVASP-16080.zip,https://ndownloader.figshare.com/files/23002679',\n",
       "   'OPT-LOPTICS,JVASP-16080.zip,https://ndownloader.figshare.com/files/24250154',\n",
       "   'OPT-Bandst,JVASP-16080.zip,https://ndownloader.figshare.com/files/23812316',\n",
       "   'DFT-SCF,JVASP-16080.zip,https://ndownloader.figshare.com/files/23242172'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 281.13,\n",
       "  'shear_modulus_gv': 127.46,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8634',\n",
       "  'search': '-Mn'},\n",
       " {'jid': 'JVASP-14914',\n",
       "  'spg_number': '123',\n",
       "  'spg_symbol': 'P4/mmm',\n",
       "  'formula': 'Si2Ru',\n",
       "  'formation_energy_peratom': -0.29383,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.89601548546493, 0.0, 0.0],\n",
       "    [0.0, 2.89601548546493, 0.0],\n",
       "    [0.0, -0.0, 5.287046938729272]],\n",
       "   'coords': [[1.44801, 1.44801, 3.812756786609859],\n",
       "    [1.44801, 1.44801, 1.474293213390141],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Si', 'Si', 'Ru'],\n",
       "   'abc': [2.89602, 2.89602, 5.28705],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.023,\n",
       "  'elastic_tensor': [[311.6, 68.0, 89.3, 0.0, 0.0, -0.0],\n",
       "   [68.0, 311.6, 89.3, 0.0, 0.0, -0.0],\n",
       "   [89.3, 89.3, 383.0, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 76.9, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 73.9, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 0.0, 73.9]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 1.2881,\n",
       "  'maxdiff_bz': 1.2475,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.07028,\n",
       "  'epsx': 43.2361,\n",
       "  'epsy': 43.2361,\n",
       "  'epsz': 70.8802,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [0.02, 0.04, 0.04, 181.76, 196.52, 272.94, 544.17],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 62.842,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '154013',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -1.7766666666666666,\n",
       "  'p-Seebeck': 0.6466666666666665,\n",
       "  'n-powerfact': 94.67,\n",
       "  'p-powerfact': 123.31333333333333,\n",
       "  'ncond': 1871484.0333333332,\n",
       "  'pcond': 1874024.8333333333,\n",
       "  'nkappa': 3333913200000000.0,\n",
       "  'pkappa': 3321268233333334.0,\n",
       "  'ehull': 0.1148,\n",
       "  'Tc_supercon': 0.1716337539624654,\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Si',\n",
       "    'h',\n",
       "    '16.486',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '16.486',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-32.972'],\n",
       "   ['Ru',\n",
       "    'a',\n",
       "    '31.421',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '31.421',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-62.842']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14914.xml target='_blank' >JVASP-14914</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '123',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.888,\n",
       "  'poisson': 0.26,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14914.zip,https://ndownloader.figshare.com/files/22991198',\n",
       "   'OPT-LOPTICS,JVASP-14914.zip,https://ndownloader.figshare.com/files/24245597',\n",
       "   'OPT-Bandst,JVASP-14914.zip,https://ndownloader.figshare.com/files/23787545'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 166.6,\n",
       "  'shear_modulus_gv': 95.58,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-7754',\n",
       "  'search': '-Ru-Si'},\n",
       " {'jid': 'JVASP-37042',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Ti3Ge',\n",
       "  'formation_energy_peratom': -0.25899,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.168014639437644, 3.168014639437644, 0.0],\n",
       "    [3.168014639437644, 0.0, -3.168014639437644],\n",
       "    [-0.0, 3.168014639437644, -3.168014639437644]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [3.16801, 3.16801, -3.16801],\n",
       "    [4.752015, 4.752015, -4.752015],\n",
       "    [1.584005, 1.584005, -1.584005]],\n",
       "   'elements': ['Ti', 'Ti', 'Ti', 'Ge'],\n",
       "   'abc': [4.480243, 4.480243, 4.480243],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.156,\n",
       "  'spillage': 0.002,\n",
       "  'elastic_tensor': [[130.7, 123.3, 123.3, -0.0, -0.0, -0.0],\n",
       "   [123.3, 130.7, 123.3, 0.0, 0.0, 0.0],\n",
       "   [123.3, 123.3, 130.7, -0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 59.1, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 59.1, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 0.0, 59.1]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 0.4306,\n",
       "  'maxdiff_bz': 0.6092,\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -4.34789,\n",
       "  'epsx': 147.2009,\n",
       "  'epsy': 147.2009,\n",
       "  'epsz': 147.2009,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.12,\n",
       "   -0.12,\n",
       "   49.53,\n",
       "   159.93,\n",
       "   160.29,\n",
       "   164.2,\n",
       "   167.25,\n",
       "   190.13,\n",
       "   195.57,\n",
       "   210.63,\n",
       "   220.69,\n",
       "   237.74,\n",
       "   247.95],\n",
       "  'magmom_outcar': 0.9639999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -5.13,\n",
       "  'p-Seebeck': -5.25,\n",
       "  'n-powerfact': 42.669999999999995,\n",
       "  'p-powerfact': 44.75,\n",
       "  'ncond': 1623226.3999999997,\n",
       "  'pcond': 1620670.3999999997,\n",
       "  'nkappa': 2257633500000000.0,\n",
       "  'pkappa': 2264153900000000.0,\n",
       "  'ehull': 0.1879,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37042.xml target='_blank' >JVASP-37042</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.647,\n",
       "  'poisson': 0.41,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37042.zip,https://ndownloader.figshare.com/files/23037980',\n",
       "   'OPT-LOPTICS,JVASP-37042.zip,https://ndownloader.figshare.com/files/24290495',\n",
       "   'OPT-Bandst,JVASP-37042.zip,https://ndownloader.figshare.com/files/23885306',\n",
       "   'DFT-SCF,JVASP-37042.zip,https://ndownloader.figshare.com/files/23353148'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 125.77,\n",
       "  'shear_modulus_gv': 36.94,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-998987',\n",
       "  'search': '-Ge-Ti'},\n",
       " {'jid': 'JVASP-107773',\n",
       "  'spg_number': '123',\n",
       "  'spg_symbol': 'P4/mmm',\n",
       "  'formula': 'Ca3CdO4',\n",
       "  'formation_energy_peratom': -2.77374,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.85,\n",
       "  'atoms': {'lattice_mat': [[3.3939645193326933, 0.0, 2e-16],\n",
       "    [6e-16, 3.3939645193326933, 2e-16],\n",
       "    [-0.0, -0.0, 9.553349940208996]],\n",
       "   'coords': [[1.69698, 1.69698, 7.20304187774867],\n",
       "    [0.0, 0.0, 4.776675],\n",
       "    [1.69698, 1.69698, 2.35030812225133],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 2.3986181759668352],\n",
       "    [1.69698, 1.69698, 0.0],\n",
       "    [0.0, 0.0, 7.154731824033164],\n",
       "    [1.69698, 1.69698, 4.776675]],\n",
       "   'elements': ['Ca', 'Ca', 'Ca', 'Cd', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [3.39396, 3.39396, 9.55335],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 1.72,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[210.9, 73.3, 67.3, 0.0, -0.0, 0.0],\n",
       "   [73.3, 210.9, 67.3, 0.0, -0.0, 0.0],\n",
       "   [67.3, 67.3, 225.4, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 77.4, 0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 68.4, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 68.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.8443,\n",
       "  'epsx': 4.4922,\n",
       "  'epsy': 4.4922,\n",
       "  'epsz': 4.5116,\n",
       "  'mepsx': 3.4047,\n",
       "  'mepsy': 3.4047,\n",
       "  'mepsz': 3.4127,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107773.xml target='_blank' >JVASP-107773</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '123',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.476,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 118.11,\n",
       "  'shear_modulus_gv': 72.13,\n",
       "  'mbj_bandgap': 3.401,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1227631',\n",
       "  'search': '-Ca-Cd-O'},\n",
       " {'jid': 'JVASP-50760',\n",
       "  'spg_number': '19',\n",
       "  'spg_symbol': 'P2_12_12_1',\n",
       "  'formula': 'LiAgF2',\n",
       "  'formation_energy_peratom': -2.06912,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.584,\n",
       "  'atoms': {'lattice_mat': [[2.8986896438361702, 0.0, 0.0],\n",
       "    [0.0, 6.188877181348946, 0.0],\n",
       "    [0.0, 0.0, 10.979095999658435]],\n",
       "   'coords': [[0.7341093498380836, 1.328847332877985, 1.1563607628762842],\n",
       "    [2.1834543498380845, 1.7655926671220152, 9.822739237123718],\n",
       "    [2.164580650161916, 4.423287332877987, 4.333189237123715],\n",
       "    [0.7152356501619156, 4.860032667122014, 6.645910762876282],\n",
       "    [2.161330767587877, 1.6335845478814868, 6.796696696662341],\n",
       "    [0.7119857675878777, 1.460855452118512, 4.182403303337667],\n",
       "    [0.7373592324121226, 4.728024547881489, 9.67195330333766],\n",
       "    [2.1867042324121235, 4.555295452118511, 1.3071466966623346],\n",
       "    [0.7341955180294617, 0.5536310773868498, 10.381495432766853],\n",
       "    [2.1822048229394153, 0.3641603557101154, 2.1040286775050974],\n",
       "    [0.7328598229394145, 2.730279644289884, 8.8750713224949],\n",
       "    [2.1835405180294627, 2.540808922613149, 0.5976045672331489],\n",
       "    [2.1644944819705376, 3.648071077386851, 6.0871545672331475],\n",
       "    [0.7164851770605856, 3.4586003557101166, 3.3855213224949052],\n",
       "    [2.165830177060585, 5.824719644289884, 7.5935786775051],\n",
       "    [0.7151494819705382, 5.635248922613149, 4.891945432766851]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [2.89869, 6.18888, 10.9791],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [1.35, 10.52, 7.1], 'n': [2.52, 0.83, 0.81]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -2.11147,\n",
       "  'epsx': 3.9482,\n",
       "  'epsy': 3.353,\n",
       "  'epsz': 3.7854,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -220.40333333333334,\n",
       "  'p-Seebeck': 453.9433333333333,\n",
       "  'n-powerfact': 1175.0433333333333,\n",
       "  'p-powerfact': 1671.0033333333333,\n",
       "  'ncond': 24774.746666666662,\n",
       "  'pcond': 8335.63,\n",
       "  'nkappa': 98816690333333.31,\n",
       "  'pkappa': 107641235333333.33,\n",
       "  'ehull': 0.0557,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50760.xml target='_blank' >JVASP-50760</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '19',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.153,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-50760.zip,https://ndownloader.figshare.com/files/24825383',\n",
       "   'OPT-Bandst,JVASP-50760.zip,https://ndownloader.figshare.com/files/23946623',\n",
       "   'DFT-SCF,JVASP-50760.zip,https://ndownloader.figshare.com/files/23422589'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-759658',\n",
       "  'search': '-Ag-F-Li'},\n",
       " {'jid': 'JVASP-37191',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Mn2SnRu',\n",
       "  'formation_energy_peratom': 0.0907,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.0853939397043537, 3.0853939397043537, -0.0],\n",
       "    [3.0853939397043537, 0.0, -3.0853939397043537],\n",
       "    [-0.0, 3.0853939397043537, -3.0853939397043537]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.628085, 4.628085, -4.628085],\n",
       "    [1.542695, 1.542695, -1.542695],\n",
       "    [3.08539, 3.08539, -3.08539]],\n",
       "   'elements': ['Mn', 'Mn', 'Sn', 'Ru'],\n",
       "   'abc': [4.3634, 4.3634, 4.3634],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.88,\n",
       "  'spillage': 0.031,\n",
       "  'elastic_tensor': [[217.3, 153.6, 153.6, 0.0, 0.0, -0.0],\n",
       "   [153.6, 217.3, 153.6, 0.0, 0.0, -0.0],\n",
       "   [153.6, 153.6, 217.3, 0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 7.2, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 7.2, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, -0.0, 7.2]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 0.6377,\n",
       "  'maxdiff_bz': 0.5571,\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -4.36606,\n",
       "  'epsx': 128.2613,\n",
       "  'epsy': 128.2613,\n",
       "  'epsz': 128.2613,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-19.37,\n",
       "   -0.24,\n",
       "   -0.24,\n",
       "   44.92,\n",
       "   56.72,\n",
       "   82.0,\n",
       "   125.27,\n",
       "   142.42,\n",
       "   195.16,\n",
       "   195.61,\n",
       "   198.18,\n",
       "   210.7,\n",
       "   230.27],\n",
       "  'magmom_outcar': 1.777,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -26.52,\n",
       "  'p-Seebeck': -25.13,\n",
       "  'n-powerfact': 561.17,\n",
       "  'p-powerfact': 499.59,\n",
       "  'ncond': 798021.7799999999,\n",
       "  'pcond': 790974.08,\n",
       "  'nkappa': 1511272200000000.0,\n",
       "  'pkappa': 1510213300000000.0,\n",
       "  'ehull': 0.1476,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37191.xml target='_blank' >JVASP-37191</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.319,\n",
       "  'poisson': 0.46,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37191.zip,https://ndownloader.figshare.com/files/23070782',\n",
       "   'OPT-LOPTICS,JVASP-37191.zip,https://ndownloader.figshare.com/files/24292328',\n",
       "   'OPT-Bandst,JVASP-37191.zip,https://ndownloader.figshare.com/files/23907572',\n",
       "   'DFT-SCF,JVASP-37191.zip,https://ndownloader.figshare.com/files/23350295'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 174.83,\n",
       "  'shear_modulus_gv': 17.06,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-999557',\n",
       "  'search': '-Mn-Ru-Sn'},\n",
       " {'jid': 'JVASP-37039',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Ti3Sn',\n",
       "  'formation_energy_peratom': -0.17272,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.2897448600350816, 3.2897448600350816, 0.0],\n",
       "    [3.2897448600350816, 0.0, -3.2897448600350816],\n",
       "    [-0.0, 3.2897448600350816, -3.2897448600350816]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [3.28974, 3.28974, -3.28974],\n",
       "    [4.93461, 4.93461, -4.93461],\n",
       "    [1.64487, 1.64487, -1.64487]],\n",
       "   'elements': ['Ti', 'Ti', 'Ti', 'Sn'],\n",
       "   'abc': [4.652395, 4.652395, 4.652395],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.332,\n",
       "  'spillage': 0.006,\n",
       "  'elastic_tensor': [[125.2, 111.3, 111.3, 0.0, 0.0, 0.0],\n",
       "   [111.3, 125.2, 111.3, 0.0, 0.0, 0.0],\n",
       "   [111.3, 111.3, 125.2, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 39.7, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 39.7, -0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -0.0, 39.7]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 0.567,\n",
       "  'maxdiff_bz': 0.6117,\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -4.13375,\n",
       "  'epsx': 142.1632,\n",
       "  'epsy': 142.1632,\n",
       "  'epsz': 142.1632,\n",
       "  'mepsx': 203.3291,\n",
       "  'mepsy': 203.3291,\n",
       "  'mepsz': 203.3291,\n",
       "  'modes': [-0.05,\n",
       "   -0.05,\n",
       "   -0.05,\n",
       "   30.3,\n",
       "   144.05,\n",
       "   148.05,\n",
       "   151.24,\n",
       "   179.29,\n",
       "   180.47,\n",
       "   182.79,\n",
       "   206.92,\n",
       "   218.8,\n",
       "   230.3,\n",
       "   232.53],\n",
       "  'magmom_outcar': 1.066,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 1.18,\n",
       "  'p-Seebeck': 0.91,\n",
       "  'n-powerfact': 1.91,\n",
       "  'p-powerfact': 1.14,\n",
       "  'ncond': 1377025.0,\n",
       "  'pcond': 1376302.4,\n",
       "  'nkappa': 1873647499999999.2,\n",
       "  'pkappa': 1882790300000000.0,\n",
       "  'ehull': 0.1134,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37039.xml target='_blank' >JVASP-37039</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.117,\n",
       "  'poisson': 0.42,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37039.zip,https://ndownloader.figshare.com/files/23037965',\n",
       "   'OPT-LOPTICS,JVASP-37039.zip,https://ndownloader.figshare.com/files/24290468',\n",
       "   'OPT-Bandst,JVASP-37039.zip,https://ndownloader.figshare.com/files/23885282',\n",
       "   'TBMBJ,JVASP-37039.zip,https://ndownloader.figshare.com/files/23641181',\n",
       "   'DFT-SCF,JVASP-37039.zip,https://ndownloader.figshare.com/files/23353139'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 115.93,\n",
       "  'shear_modulus_gv': 26.6,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-998982',\n",
       "  'search': '-Sn-Ti'},\n",
       " {'jid': 'JVASP-97337',\n",
       "  'spg_number': '136',\n",
       "  'spg_symbol': 'P4_2/mnm',\n",
       "  'formula': 'Na3Hg2',\n",
       "  'formation_energy_peratom': -0.17095,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[7.7459908274742855, 0.0, 0.0],\n",
       "    [0.0, 8.449348179011185, 0.0],\n",
       "    [0.0, 0.0, 8.449348179011185]],\n",
       "   'coords': [[5.8094925, 4.224675, 0.0],\n",
       "    [0.0, 5.893238490252768, 2.5561115097472333],\n",
       "    [3.872995, 1.6685634902527677, 1.6685634902527677],\n",
       "    [0.0, 2.5561115097472333, 5.893238490252768],\n",
       "    [0.0, 1.1871086893737601, 1.1871086893737601],\n",
       "    [3.872995, 3.0375663106262403, 5.4117836893737605],\n",
       "    [3.872995, 6.780786509747233, 6.780786509747233],\n",
       "    [0.0, 7.262241310626241, 7.262241310626241],\n",
       "    [1.9364975, 0.0, 4.224675],\n",
       "    [5.8094925, 0.0, 4.224675],\n",
       "    [1.9364975, 4.224675, 0.0],\n",
       "    [3.872995, 5.4117836893737605, 3.0375663106262403],\n",
       "    [5.4115049933598804, 1.102622578086818, 7.346727421913183],\n",
       "    [6.207480006640119, 5.327297578086818, 5.327297578086818],\n",
       "    [6.207480006640119, 3.1220524219131836, 3.1220524219131836],\n",
       "    [2.33448500664012, 1.102622578086818, 7.346727421913183],\n",
       "    [2.33448500664012, 7.346727421913183, 1.102622578086818],\n",
       "    [1.53850999335988, 5.327297578086818, 5.327297578086818],\n",
       "    [5.4115049933598804, 7.346727421913183, 1.102622578086818],\n",
       "    [1.53850999335988, 3.1220524219131836, 3.1220524219131836]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'Hg'],\n",
       "   'abc': [7.74599, 8.44935, 8.44935],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 1.29172,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '172518',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97337.xml target='_blank' >JVASP-97337</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '136',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.647,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-17974',\n",
       "  'search': '-Hg-Na'},\n",
       " {'jid': 'JVASP-64316',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4NbFe',\n",
       "  'formation_energy_peratom': 1.56755,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.865908549426729, 4.865908549426729],\n",
       "    [4.865908549426729, -0.0, 4.865908549426729],\n",
       "    [4.865908549426729, 4.865908549426729, -0.0]],\n",
       "   'coords': [[6.07933301094948, 3.6524821231405684, 3.6524821231405684],\n",
       "    [6.07933301094948, 6.07933301094948, 6.07933301094948],\n",
       "    [3.6524821231405684, 6.07933301094948, 3.652482123140569],\n",
       "    [3.652482123140569, 3.652482123140569, 6.07933301094948],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.432955, 2.432955, 2.432955]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Nb', 'Fe'],\n",
       "   'abc': [6.881436, 6.881436, 6.881436],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.848,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.19649,\n",
       "  'epsx': 276.8976,\n",
       "  'epsy': 276.8976,\n",
       "  'epsz': 276.8976,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.735,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.611,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64316.xml target='_blank' >JVASP-64316</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.031,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64316.zip,https://ndownloader.figshare.com/files/24861806',\n",
       "   'OPT-Bandst,JVASP-64316.zip,https://ndownloader.figshare.com/files/23978147',\n",
       "   'TBMBJ,JVASP-64316.zip,https://ndownloader.figshare.com/files/23686343',\n",
       "   'DFT-SCF,JVASP-64316.zip,https://ndownloader.figshare.com/files/23473256'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-362588d117c7e029',\n",
       "  'search': '-Ba-Fe-Nb'},\n",
       " {'jid': 'JVASP-37104',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Sc2MnGe',\n",
       "  'formation_energy_peratom': -0.19439,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.2052483701250036, 3.2052483701250036, 0.0],\n",
       "    [3.2052483701250036, 0.0, -3.2052483701250036],\n",
       "    [-0.0, 3.2052483701250036, -3.2052483701250036]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.807875, 4.807875, -4.807875],\n",
       "    [3.20525, 3.20525, -3.20525],\n",
       "    [1.602625, 1.602625, -1.602625]],\n",
       "   'elements': ['Sc', 'Sc', 'Mn', 'Ge'],\n",
       "   'abc': [4.532908, 4.532908, 4.532908],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.996,\n",
       "  'spillage': 0.025,\n",
       "  'elastic_tensor': [[102.7, 98.0, 98.0, 0.0, -0.0, 0.0],\n",
       "   [98.0, 102.7, 98.0, 0.0, -0.0, -0.0],\n",
       "   [98.0, 98.0, 102.7, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 30.5, -0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 30.5, 0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 0.0, 30.5]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 0.3585,\n",
       "  'maxdiff_bz': 0.4138,\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -3.60455,\n",
       "  'epsx': 84.1271,\n",
       "  'epsy': 84.1271,\n",
       "  'epsz': 84.1271,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-54.75,\n",
       "   -0.31,\n",
       "   -0.31,\n",
       "   84.76,\n",
       "   101.27,\n",
       "   139.24,\n",
       "   146.7,\n",
       "   161.6,\n",
       "   184.26,\n",
       "   201.24,\n",
       "   219.18,\n",
       "   248.58,\n",
       "   262.73],\n",
       "  'magmom_outcar': 1.1669999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.76849,\n",
       "  'dfpt_piezo_max_dij': 25.196393442622952,\n",
       "  'dfpt_piezo_max_dielectric': 407.21001903,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 317.71249726,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 89.49752177,\n",
       "  'max_ir_mode': 3.14,\n",
       "  'min_ir_mode': 0.47,\n",
       "  'n-Seebeck': 10.42,\n",
       "  'p-Seebeck': 9.27,\n",
       "  'n-powerfact': 100.75,\n",
       "  'p-powerfact': 79.98,\n",
       "  'ncond': 928434.1,\n",
       "  'pcond': 930133.44,\n",
       "  'nkappa': 949827980000000.0,\n",
       "  'pkappa': 953195370000000.1,\n",
       "  'ehull': 0.4311,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37104.xml target='_blank' >JVASP-37104</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.484,\n",
       "  'poisson': 0.44,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37104.zip,https://ndownloader.figshare.com/files/23069312',\n",
       "   'DFPT,JVASP-37104.zip,https://ndownloader.figshare.com/files/22954199',\n",
       "   'OPT-LOPTICS,JVASP-37104.zip,https://ndownloader.figshare.com/files/24291233',\n",
       "   'OPT-Bandst,JVASP-37104.zip,https://ndownloader.figshare.com/files/23886011',\n",
       "   'TBMBJ,JVASP-37104.zip,https://ndownloader.figshare.com/files/23641607',\n",
       "   'DFT-SCF,JVASP-37104.zip,https://ndownloader.figshare.com/files/23353349'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 99.57,\n",
       "  'shear_modulus_gv': 19.24,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-999249',\n",
       "  'search': '-Ge-Mn-Sc'},\n",
       " {'jid': 'JVASP-64047',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4LaTc',\n",
       "  'formation_energy_peratom': 1.11468,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.870064341617362, 4.870064341617363],\n",
       "    [4.870064341617362, -0.0, 4.870064341617363],\n",
       "    [4.870064341617362, 4.870064341617362, 0.0]],\n",
       "   'coords': [[6.097538295030034, 3.642576834909976, 3.642576834909976],\n",
       "    [6.097538295030034, 6.097538295030034, 6.097538295030034],\n",
       "    [3.642576834909976, 6.097538295030034, 3.642576834909976],\n",
       "    [3.642576834909976, 3.642576834909976, 6.097538295030034],\n",
       "    [2.43503, 2.43503, 2.43503],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'La', 'Tc'],\n",
       "   'abc': [6.887305, 6.887305, 6.887305],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -0.2983,\n",
       "  'epsx': 222.2708,\n",
       "  'epsy': 222.2708,\n",
       "  'epsz': 222.2708,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1147,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64047.xml target='_blank' >JVASP-64047</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.651,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64047.zip,https://ndownloader.figshare.com/files/24860870',\n",
       "   'OPT-Bandst,JVASP-64047.zip,https://ndownloader.figshare.com/files/23976986',\n",
       "   'DFT-SCF,JVASP-64047.zip,https://ndownloader.figshare.com/files/23472119'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ac23863c5ddca7af',\n",
       "  'search': '-Ba-La-Tc'},\n",
       " {'jid': 'JVASP-38842',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'MgMnRh2',\n",
       "  'formation_energy_peratom': -0.30028,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[9.803577053e-07,\n",
       "     3.0576423890978273,\n",
       "     3.0576374676668916],\n",
       "    [3.05763943399446, 2.9522973332e-06, 3.0576364901151885],\n",
       "    [3.0576404199642595, 3.057641403127995, 1.9663275366e-06]],\n",
       "   'coords': [[1.52882, 1.52882, 1.52882],\n",
       "    [4.586460000000001, 4.586460000000001, 4.586460000000001],\n",
       "    [0.0, 3.0576399923559e-06, 3.0576399923559e-06],\n",
       "    [3.0576461152800065, 3.05764, 3.0576461152800065]],\n",
       "   'elements': ['Mg', 'Mn', 'Rh', 'Rh'],\n",
       "   'abc': [4.324156, 4.324156, 4.324156],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.73,\n",
       "  'spillage': 0.154,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 0.3977,\n",
       "  'maxdiff_bz': 0.7318,\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -3.35349,\n",
       "  'epsx': 232.8946,\n",
       "  'epsy': 232.8948,\n",
       "  'epsz': 232.8941,\n",
       "  'mepsx': 357.346,\n",
       "  'mepsy': 357.345,\n",
       "  'mepsz': 357.3497,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.656,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 23.76,\n",
       "  'p-Seebeck': 23.49,\n",
       "  'n-powerfact': 1643.1566666666668,\n",
       "  'p-powerfact': 1612.6666666666667,\n",
       "  'ncond': 2909896.1,\n",
       "  'pcond': 2921792.1,\n",
       "  'nkappa': 4006736400000000.5,\n",
       "  'pkappa': 4025814299999998.5,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38842.xml target='_blank' >JVASP-38842</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.279,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38842.zip,https://ndownloader.figshare.com/files/24295643',\n",
       "   'OPT-Bandst,JVASP-38842.zip,https://ndownloader.figshare.com/files/23909978',\n",
       "   'TBMBJ,JVASP-38842.zip,https://ndownloader.figshare.com/files/23664503',\n",
       "   'DFT-SCF,JVASP-38842.zip,https://ndownloader.figshare.com/files/23357687'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-977463',\n",
       "  'search': '-Mg-Mn-Rh'},\n",
       " {'jid': 'JVASP-64528',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4LiPb',\n",
       "  'formation_energy_peratom': 0.23283,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.126459080292855, 5.126459080292855],\n",
       "    [5.126459080292855, 0.0, 5.126459080292855],\n",
       "    [5.126459080292855, 5.126459080292855, 0.0]],\n",
       "   'coords': [[6.424239232924005, 3.828675640615972, 3.828675640615972],\n",
       "    [6.424239232924005, 6.424239232924005, 6.424239232924005],\n",
       "    [3.828675640615972, 6.424239232924005, 3.828675640615972],\n",
       "    [3.828675640615972, 3.828675640615972, 6.424239232924005],\n",
       "    [2.56323, 2.56323, 2.56323],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Li', 'Pb'],\n",
       "   'abc': [7.249909, 7.249909, 7.249909],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': 0.24021,\n",
       "  'epsx': 130.0954,\n",
       "  'epsy': 130.0954,\n",
       "  'epsz': 130.0954,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.5476,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64528.xml target='_blank' >JVASP-64528</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.705,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64528.zip,https://ndownloader.figshare.com/files/24862478',\n",
       "   'OPT-Bandst,JVASP-64528.zip,https://ndownloader.figshare.com/files/23974112',\n",
       "   'DFT-SCF,JVASP-64528.zip,https://ndownloader.figshare.com/files/23474039'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-8c4b50de046e30f3',\n",
       "  'search': '-Ba-Li-Pb'},\n",
       " {'jid': 'JVASP-64244',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4HfCu',\n",
       "  'formation_energy_peratom': 1.02361,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.971529221286491, 4.971529221286491],\n",
       "    [4.971529221286491, 0.0, 4.971529221286491],\n",
       "    [4.971529221286491, 4.971529221286491, 0.0]],\n",
       "   'coords': [[6.21404792647591, 3.7290120735240544, 3.7290120735240544],\n",
       "    [6.21404792647591, 6.21404792647591, 6.21404792647591],\n",
       "    [3.7290120735240544, 6.21404792647591, 3.7290120735240544],\n",
       "    [3.7290120735240544, 3.7290120735240544, 6.21404792647591],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.485765, 2.485765, 2.485765]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Hf', 'Cu'],\n",
       "   'abc': [7.030805, 7.030805, 7.030805],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.394,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.11765,\n",
       "  'epsx': 189.2982,\n",
       "  'epsy': 189.2982,\n",
       "  'epsz': 189.2982,\n",
       "  'mepsx': 267.52,\n",
       "  'mepsy': 268.3169,\n",
       "  'mepsz': 266.5506,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.617,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0897,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64244.xml target='_blank' >JVASP-64244</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.347,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64244.zip,https://ndownloader.figshare.com/files/24861599',\n",
       "   'OPT-Bandst,JVASP-64244.zip,https://ndownloader.figshare.com/files/23978042',\n",
       "   'TBMBJ,JVASP-64244.zip,https://ndownloader.figshare.com/files/23686286',\n",
       "   'DFT-SCF,JVASP-64244.zip,https://ndownloader.figshare.com/files/23473079'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-20804ab14b3aeb2d',\n",
       "  'search': '-Ba-Cu-Hf'},\n",
       " {'jid': 'JVASP-14830',\n",
       "  'spg_number': '229',\n",
       "  'spg_symbol': 'Im-3m',\n",
       "  'formula': 'W',\n",
       "  'formation_energy_peratom': 0.0,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.600570660837073, 0.0, -0.9194406328260991],\n",
       "    [-1.3002853304185364, 2.2521597520991183, -0.9194406328260991],\n",
       "    [0.0, -0.0, 2.7583218984782976]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['W'],\n",
       "   'abc': [2.758321, 2.758324, 2.75832],\n",
       "   'angles': [109.4712, 109.4712, 109.4713],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[511.8, 201.9, 201.9, -0.0, 0.0, -0.0],\n",
       "   [201.9, 511.8, 201.9, -0.0, -0.0, 0.0],\n",
       "   [201.9, 201.9, 511.8, 0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 135.8, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 135.8, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 0.0, 135.8]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 90,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -9.94346,\n",
       "  'epsx': 52.3802,\n",
       "  'epsy': 52.3802,\n",
       "  'epsz': 52.3802,\n",
       "  'mepsx': 50.9022,\n",
       "  'mepsy': 50.9023,\n",
       "  'mepsz': 50.9022,\n",
       "  'modes': [0.0, 161.74],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '44323,53800,44393,653431,52268,45200,43667,653430,76151,653432,653433,52538,43421',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -5.95,\n",
       "  'p-Seebeck': -5.63,\n",
       "  'n-powerfact': 446.29,\n",
       "  'p-powerfact': 399.17,\n",
       "  'ncond': 12626837.333333334,\n",
       "  'pcond': 12593976.666666666,\n",
       "  'nkappa': 1.9260545666666668e+16,\n",
       "  'pkappa': 1.9205189666666668e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14830.xml target='_blank' >JVASP-14830</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '229',\n",
       "  'crys': 'cubic',\n",
       "  'density': 18.896,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14830.zip,https://ndownloader.figshare.com/files/22990877',\n",
       "   'OPT-LOPTICS,JVASP-14830.zip,https://ndownloader.figshare.com/files/24249335',\n",
       "   'OPT-Bandst,JVASP-14830.zip,https://ndownloader.figshare.com/files/23787014',\n",
       "   'TBMBJ,JVASP-14830.zip,https://ndownloader.figshare.com/files/23610605',\n",
       "   'DFT-SCF,JVASP-14830.zip,https://ndownloader.figshare.com/files/23221022'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 305.2,\n",
       "  'shear_modulus_gv': 143.46,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-91',\n",
       "  'search': '-W'},\n",
       " {'jid': 'JVASP-64379',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TlTe',\n",
       "  'formation_energy_peratom': -0.04958,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.030489466217557, 5.030489466217557],\n",
       "    [5.030489466217557, -0.0, 5.030489466217557],\n",
       "    [5.030489466217557, 5.030489466217557, 0.0]],\n",
       "   'coords': [[6.2787776932187835, 3.782202306781217, 3.782202306781217],\n",
       "    [6.2787776932187835, 6.2787776932187835, 6.2787776932187835],\n",
       "    [3.782202306781217, 6.2787776932187835, 3.782202306781217],\n",
       "    [3.782202306781217, 3.782202306781217, 6.2787776932187835],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.515245, 2.515245, 2.515245]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Tl', 'Te'],\n",
       "   'abc': [7.114187, 7.114187, 7.114187],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.10705,\n",
       "  'epsx': 139.6403,\n",
       "  'epsy': 139.6403,\n",
       "  'epsz': 139.6403,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7511,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64379.xml target='_blank' >JVASP-64379</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.748,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64379.zip,https://ndownloader.figshare.com/files/24862025',\n",
       "   'OPT-Bandst,JVASP-64379.zip,https://ndownloader.figshare.com/files/23978240',\n",
       "   'DFT-SCF,JVASP-64379.zip,https://ndownloader.figshare.com/files/23473553'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-4a0b819763a35f0c',\n",
       "  'search': '-Ba-Te-Tl'},\n",
       " {'jid': 'JVASP-98439',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'CdH4S2O5',\n",
       "  'formation_energy_peratom': -1.03375,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.169,\n",
       "  'atoms': {'lattice_mat': [[5.517400239858702, 0.0, -1.127211059022966],\n",
       "    [0.0, 7.14827285940973, 0.0],\n",
       "    [-0.074108157747018, 0.0, 14.134373698900657]],\n",
       "   'coords': [[2.3971719908605156, 1.2109628177858656, 11.061004955707864],\n",
       "    [5.19292699086052, 2.3631721822141363, 3.4302149557078665],\n",
       "    [3.046118009139481, 5.937307182214132, 1.9461550442921374],\n",
       "    [0.250363009139483, 4.785097817785868, 9.576945044292136],\n",
       "    [2.524279854148012, 4.541374659441833, 7.710627302185702],\n",
       "    [5.320034854148015, 6.181030340558167, 0.0798373021856923],\n",
       "    [2.9190101458519857, 2.6068953405581694, 5.296532697814308],\n",
       "    [0.1232551458519888, 0.9672396594418281, 12.927322697814299],\n",
       "    [3.8275007188719266, 6.139498954392237, 6.7925599665324015],\n",
       "    [1.1058557188719311, 4.582906045607763, 0.28897996653240327],\n",
       "    [1.6157892811280692, 1.0087710456077652, 6.214600033467596],\n",
       "    [4.337434281128074, 2.5653639543922355, 12.7181800334676],\n",
       "    [1.1872559901295316, 4.466618356660741, 6.888928637947251],\n",
       "    [3.9830109901295323, 6.255786643339259, -0.7418613620527432],\n",
       "    [4.256034009870468, 2.681651643339255, 6.118231362052741],\n",
       "    [1.4602790098704692, 0.8924833566607456, 13.74902136205275],\n",
       "    [3.9862149875681068, 4.729806857210515, 6.01082470966614],\n",
       "    [1.1904599875681101, 5.992598142789485, 13.641614709666152],\n",
       "    [1.4570750124318868, 2.418463142789479, 6.99633529033385],\n",
       "    [4.252830012431894, 1.1556718572105218, -0.6344547096661408],\n",
       "    [4.671291254444074, 1.2688763881622267, 8.350038165944815],\n",
       "    [1.949646254444077, 2.305258611837774, 1.8464581659448125],\n",
       "    [0.7719987455559231, 5.879393611837774, 4.657121834055188],\n",
       "    [3.4936437455559264, 4.8430113881622265, 11.160701834055187],\n",
       "    [0.9313166183078697, 0.19018273171529437, 9.192831894448076],\n",
       "    [3.7270716183078703, 3.3839522682847076, 1.5620418944480685],\n",
       "    [4.51197338169213, 6.958087268284707, 3.8143281055519287],\n",
       "    [1.7162183816921308, 3.764317731715293, 11.445118105551922],\n",
       "    [3.843633862884108, 2.9699785446031157, 5.2605028000663845],\n",
       "    [1.0478788628841098, 0.6041564553968859, 12.891292800066385],\n",
       "    [4.035807652075364, 5.178006683814755, 6.888225198719031],\n",
       "    [1.3141626520753655, 5.544398316185245, 0.3846451987190312],\n",
       "    [1.4074823479246337, 1.9702633161852416, 6.118934801280969],\n",
       "    [4.129127347924637, 1.6038716838147569, 12.62251480128097],\n",
       "    [4.94010209374316, 2.6007105941462587, 7.7388421831804],\n",
       "    [2.2184570937431616, 0.9734244058537431, 1.235262183180394],\n",
       "    [0.5031879062568377, 4.547559405853733, 5.268317816819601],\n",
       "    [3.2248329062568404, 6.174845594146267, 11.771897816819601],\n",
       "    [4.413526482040028, 1.3994661229235685, 9.798624503548188],\n",
       "    [1.6918814820400274, 2.1746688770764293, 3.295044503548173],\n",
       "    [1.029763517959969, 5.748803877076435, 3.2085354964518227],\n",
       "    [3.7514085179599723, 4.973601122923565, 9.712115496451812],\n",
       "    [3.6218352032922825, 0.5670767586656875, 7.61241986101676],\n",
       "    [0.9001902032922778, 3.0070582413343128, 1.1088398610167527],\n",
       "    [1.8214547967077235, 6.581193241334316, 5.394740138983243],\n",
       "    [4.543099796707718, 4.141211758665684, 11.898320138983241],\n",
       "    [4.395411137115893, 6.544113544603115, 0.11586719993351637],\n",
       "    [1.5996561371158928, 4.178291455396885, 7.7466571999336145]],\n",
       "   'elements': ['Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.631368, 7.14827, 14.134564],\n",
       "   'angles': [90.0, 101.8471, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.71723,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '59239',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0283,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98439.xml target='_blank' >JVASP-98439</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.108,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 48,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-722381',\n",
       "  'search': '-Cd-H-O-S'},\n",
       " {'jid': 'JVASP-37057',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ti2InNi',\n",
       "  'formation_energy_peratom': -0.09282,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.1918827664900906, 3.1918827664900906, 0.0],\n",
       "    [3.1918827664900906, 0.0, -3.1918827664900906],\n",
       "    [0.0, 3.1918827664900906, -3.1918827664900906]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.78782, 4.78782, -4.78782],\n",
       "    [1.59594, 1.59594, -1.59594],\n",
       "    [3.19188, 3.19188, -3.19188]],\n",
       "   'elements': ['Ti', 'Ti', 'In', 'Ni'],\n",
       "   'abc': [4.514, 4.514, 4.514],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.999,\n",
       "  'spillage': 0.094,\n",
       "  'elastic_tensor': [[121.5, 111.8, 111.8, -0.0, 0.0, 0.0],\n",
       "   [111.8, 121.5, 111.8, -0.0, -0.0, 0.0],\n",
       "   [111.8, 111.8, 121.5, 0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 29.5, -0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, -0.0, 29.5, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, -0.0, 29.5]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 0.5032,\n",
       "  'maxdiff_bz': 0.5232,\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -2.82259,\n",
       "  'epsx': 218.123,\n",
       "  'epsy': 218.123,\n",
       "  'epsz': 218.123,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-1.0,\n",
       "   31.43,\n",
       "   85.3,\n",
       "   106.09,\n",
       "   116.66,\n",
       "   128.23,\n",
       "   139.26,\n",
       "   148.42,\n",
       "   162.85,\n",
       "   194.22,\n",
       "   224.11,\n",
       "   242.56],\n",
       "  'magmom_outcar': 2.585,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 6.349999999999999,\n",
       "  'p-Seebeck': 7.79,\n",
       "  'n-powerfact': 31.679999999999996,\n",
       "  'p-powerfact': 48.01,\n",
       "  'ncond': 786426.92,\n",
       "  'pcond': 790351.6,\n",
       "  'nkappa': 1344923100000000.2,\n",
       "  'pkappa': 1342944800000000.0,\n",
       "  'ehull': 0.2004,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37057.xml target='_blank' >JVASP-37057</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.874,\n",
       "  'poisson': 0.44,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37057.zip,https://ndownloader.figshare.com/files/23038043',\n",
       "   'OPT-LOPTICS,JVASP-37057.zip,https://ndownloader.figshare.com/files/24290612',\n",
       "   'OPT-Bandst,JVASP-37057.zip,https://ndownloader.figshare.com/files/23885579',\n",
       "   'TBMBJ,JVASP-37057.zip,https://ndownloader.figshare.com/files/23641337',\n",
       "   'DFT-SCF,JVASP-37057.zip,https://ndownloader.figshare.com/files/23353193'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 115.03,\n",
       "  'shear_modulus_gv': 19.64,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-999076',\n",
       "  'search': '-In-Ni-Ti'},\n",
       " {'jid': 'JVASP-63958',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4BiPd',\n",
       "  'formation_energy_peratom': 0.18018,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.904868064492175, 4.904868064492175],\n",
       "    [4.904868064492175, -0.0, 4.904868064492175],\n",
       "    [4.904868064492175, 4.904868064492175, 0.0]],\n",
       "   'coords': [[6.129178145972498, 3.6805569491575145, 3.6805569491575145],\n",
       "    [6.129178145972498, 6.129178145972498, 6.129178145972498],\n",
       "    [3.6805569491575145, 6.129178145972498, 3.6805569491575145],\n",
       "    [3.6805569491575145, 3.6805569491575145, 6.129178145972498],\n",
       "    [2.452435, 2.452435, 2.452435],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Bi', 'Pd'],\n",
       "   'abc': [6.936534, 6.936534, 6.936534],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.17242,\n",
       "  'epsx': 103.5495,\n",
       "  'epsy': 103.5495,\n",
       "  'epsz': 103.5495,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8494,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63958.xml target='_blank' >JVASP-63958</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.084,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63958.zip,https://ndownloader.figshare.com/files/24865469',\n",
       "   'OPT-Bandst,JVASP-63958.zip,https://ndownloader.figshare.com/files/23976425',\n",
       "   'DFT-SCF,JVASP-63958.zip,https://ndownloader.figshare.com/files/23471666'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-4c08eb436b19a25c',\n",
       "  'search': '-Ba-Bi-Pd'},\n",
       " {'jid': 'JVASP-64670',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TiSe',\n",
       "  'formation_energy_peratom': 0.46016,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.982604562886943, 4.982604562886943],\n",
       "    [4.982604562886943, 0.0, 4.982604562886943],\n",
       "    [4.982604562886943, 4.982604562886943, -0.0]],\n",
       "   'coords': [[6.223542081941906, 3.741662900658117, 3.741662900658117],\n",
       "    [6.223542081941906, 6.223542081941906, 6.223542081941906],\n",
       "    [3.741662900658117, 6.223542081941906, 3.741662900658117],\n",
       "    [3.741662900658117, 3.741662900658117, 6.223542081941906],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.4913, 2.4913, 2.4913]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ti', 'Se'],\n",
       "   'abc': [7.04646, 7.04646, 7.04646],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.017,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.48116,\n",
       "  'epsx': 150.7549,\n",
       "  'epsy': 150.7549,\n",
       "  'epsz': 150.7549,\n",
       "  'mepsx': 126.5842,\n",
       "  'mepsy': 132.5389,\n",
       "  'mepsz': 128.4391,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.358,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1908,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64670.xml target='_blank' >JVASP-64670</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.538,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64670.zip,https://ndownloader.figshare.com/files/24862904',\n",
       "   'OPT-Bandst,JVASP-64670.zip,https://ndownloader.figshare.com/files/23974604',\n",
       "   'TBMBJ,JVASP-64670.zip,https://ndownloader.figshare.com/files/23686619',\n",
       "   'DFT-SCF,JVASP-64670.zip,https://ndownloader.figshare.com/files/23488409'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ba7d764992eda0e0',\n",
       "  'search': '-Ba-Se-Ti'},\n",
       " {'jid': 'JVASP-97854',\n",
       "  'spg_number': '1',\n",
       "  'spg_symbol': 'P1',\n",
       "  'formula': 'AgNO3',\n",
       "  'formation_energy_peratom': -0.10368,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.861,\n",
       "  'atoms': {'lattice_mat': [[4.508826515015528,\n",
       "     -0.673828000559983,\n",
       "     5.488816864772743],\n",
       "    [1.340690164464055, 3.5895561449436735, 5.025757222742304],\n",
       "    [0.3118088472251318, -0.1161198797802985, 7.4979695718602315]],\n",
       "   'coords': [[2.506430514475074, 1.6568071203171895, 8.564642817892242],\n",
       "    [-2.365138940188079, 1.7754819143753469, -0.47529453648884834],\n",
       "    [5.013795622767272, 2.708947032265414, 12.492805823538653],\n",
       "    [0.16517693171651457, -0.1858260383254801, 4.91779927370921],\n",
       "    [4.511308860450775, 0.05416938647614405, 7.450243395026524],\n",
       "    [2.8032801762385264, -1.0664424684897964, 4.827126191404775],\n",
       "    [2.295741066646644, -3.953686537965405, 5.0668951456287985],\n",
       "    [3.4542584296214316, 3.099312839404841, 5.125235116263178],\n",
       "    [0.845832960097453, 2.149602210648242, 6.9469755544427665],\n",
       "    [0.9402765772627307, 2.9269977525551987, 4.053057463471004]],\n",
       "   'elements': ['Ag', 'Ag', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [7.135176, 6.319862, 7.505349],\n",
       "   'angles': [37.3942, 37.2294, 46.1989],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.32861,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '374',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1824,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97854.xml target='_blank' >JVASP-97854</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '1',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 4.598,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-552185',\n",
       "  'search': '-Ag-N-O'},\n",
       " {'jid': 'JVASP-11958',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'Al9Co2',\n",
       "  'formation_energy_peratom': -0.35191,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.204797701514253, 0.0, -0.5119733187356379],\n",
       "    [0.0, 6.304206841759552, 0.0],\n",
       "    [0.0061389700238613, 0.0, 8.57926865308609]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.861262521448687, 0.7339460238835773, 3.499535191006076],\n",
       "    [1.3466074785513134, 3.8860510238835775, 0.2781298089939226],\n",
       "    [1.3496774785513135, 5.570263976116423, 4.567764808993925],\n",
       "    [4.864332521448686, 2.418158976116423, 7.789170191006074],\n",
       "    [3.7879739193080866, 4.352278962919936, 4.001944172632668],\n",
       "    [2.426036080691913, 1.200173962919936, 8.354990827367331],\n",
       "    [2.422966080691913, 1.9519310370800655, 4.065355827367336],\n",
       "    [5.662130085266493, 4.992852548023912, 1.8688086411588376],\n",
       "    [3.784903919308087, 5.104036037080065, -0.28769082736733514],\n",
       "    [0.5488099147335052, 1.3113574519760889, 6.198491358841163],\n",
       "    [5.665200085266492, 4.463462451976088, 6.158443641158836],\n",
       "    [3.693137687318148, 2.96153759085612, 1.6732898383753474],\n",
       "    [2.5147323126818515, 6.113642590856118, 2.1043751616246533],\n",
       "    [2.517802312681851, 3.342672409143882, 6.394010161624651],\n",
       "    [3.696207687318148, 0.1905674091438804, 5.962924838375348],\n",
       "    [0.00307, 3.152105, 4.289635],\n",
       "    [0.5457399147335051, 1.8407475480239115, 1.9088563588411636],\n",
       "    [1.6370993300472318, 3.9090469711640408, 2.726912776600395],\n",
       "    [4.5738406699527685, 2.3951630288359596, 5.340387223399606],\n",
       "    [1.6401693300472318, 5.54726802883596, 7.016547776600393],\n",
       "    [4.570770669952768, 0.7569419711640407, 1.0507522233996047]],\n",
       "   'elements': ['Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co'],\n",
       "   'abc': [6.225886, 6.30421, 8.579272],\n",
       "   'angles': [90.0, 94.6759, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[198.7, 53.1, 58.0, -0.0, -2.3, 0.0],\n",
       "   [53.1, 201.8, 40.1, 0.0, 17.3, -0.0],\n",
       "   [58.0, 40.1, 206.7, -0.0, 9.7, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 68.8, 0.0, -1.8],\n",
       "   [-2.3, 17.3, 9.7, 0.0, 57.9, 0.0],\n",
       "   [0.0, 0.0, 0.0, -1.8, 0.0, 81.3]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.98603,\n",
       "  'epsx': 146.9195,\n",
       "  'epsy': 102.8589,\n",
       "  'epsz': 153.6626,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.12,\n",
       "   -0.04,\n",
       "   0.01,\n",
       "   78.05,\n",
       "   110.16,\n",
       "   112.29,\n",
       "   112.62,\n",
       "   136.15,\n",
       "   139.97,\n",
       "   145.52,\n",
       "   145.61,\n",
       "   156.19,\n",
       "   161.5,\n",
       "   162.53,\n",
       "   165.36,\n",
       "   169.94,\n",
       "   172.85,\n",
       "   181.03,\n",
       "   183.87,\n",
       "   186.62,\n",
       "   188.43,\n",
       "   190.05,\n",
       "   192.5,\n",
       "   197.65,\n",
       "   207.8,\n",
       "   208.83,\n",
       "   210.7,\n",
       "   210.99,\n",
       "   215.53,\n",
       "   219.84,\n",
       "   221.57,\n",
       "   221.98,\n",
       "   230.15,\n",
       "   234.35,\n",
       "   235.04,\n",
       "   235.3,\n",
       "   237.5,\n",
       "   239.64,\n",
       "   246.39,\n",
       "   251.2,\n",
       "   255.7,\n",
       "   259.95,\n",
       "   270.26,\n",
       "   274.53,\n",
       "   276.92,\n",
       "   278.74,\n",
       "   281.24,\n",
       "   284.5,\n",
       "   284.95,\n",
       "   289.37,\n",
       "   301.04,\n",
       "   308.73,\n",
       "   310.68,\n",
       "   311.24,\n",
       "   329.45,\n",
       "   332.06,\n",
       "   333.6,\n",
       "   340.35,\n",
       "   345.14,\n",
       "   350.18,\n",
       "   359.22,\n",
       "   362.02,\n",
       "   372.95,\n",
       "   373.48,\n",
       "   406.22,\n",
       "   429.08],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '57598',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -8.47,\n",
       "  'p-Seebeck': -8.33,\n",
       "  'n-powerfact': 212.14333333333335,\n",
       "  'p-powerfact': 235.50666666666666,\n",
       "  'ncond': 1717150.3466666667,\n",
       "  'pcond': 1707805.7066666668,\n",
       "  'nkappa': 2558254200000000.0,\n",
       "  'pkappa': 2543001300000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-11958.xml target='_blank' >JVASP-11958</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.569,\n",
       "  'poisson': 0.21,\n",
       "  'raw_files': ['FD-ELAST,JVASP-11958.zip,https://ndownloader.figshare.com/files/22991204',\n",
       "   'OPT-LOPTICS,JVASP-11958.zip,https://ndownloader.figshare.com/files/24241205',\n",
       "   'OPT-Bandst,JVASP-11958.zip,https://ndownloader.figshare.com/files/23779385',\n",
       "   'DFT-SCF,JVASP-11958.zip,https://ndownloader.figshare.com/files/23197001'],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 101.07,\n",
       "  'shear_modulus_gv': 72.0,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-16488',\n",
       "  'search': '-Al-Co'},\n",
       " {'jid': 'JVASP-36885',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'TlCoF3',\n",
       "  'formation_energy_peratom': -1.84964,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.139296732405225,\n",
       "     -0.0073203094373453,\n",
       "     -0.0038215029293078],\n",
       "    [0.0072801332267356, 4.139212089894338, -0.0002311470914721],\n",
       "    [0.0038080300776196, 0.0002117304309395, 4.139158212066529]],\n",
       "   'coords': [[0.025016330869666852,\n",
       "     0.033062613088967054,\n",
       "     0.04128148674530934],\n",
       "    [2.1001036985995425, 2.0991243937434487, 2.108949279920044],\n",
       "    [2.0982029815914522, 2.0990016332225268, 0.03937437275477778],\n",
       "    [2.0964789828533315, 0.029521155134441434, 2.109042174925042],\n",
       "    [0.030439541136024248, 2.1027870942906164, 2.1108477510048274]],\n",
       "   'elements': ['Tl', 'Co', 'F', 'F', 'F'],\n",
       "   'abc': [4.139308, 4.139216, 4.139162],\n",
       "   'angles': [90.0002, 90.0001, 90.0005],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 0.297,\n",
       "  'elastic_tensor': [[110.2, 56.8, 56.8, 0.0, 0.0, 0.0],\n",
       "   [56.8, 110.2, 56.8, 0.0, 0.0, -0.0],\n",
       "   [56.8, 56.8, 110.2, 0.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 35.2, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 35.2, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 0.0, 35.2]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 0.2783,\n",
       "  'maxdiff_bz': 0.2406,\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -2.43506,\n",
       "  'epsx': 17.9054,\n",
       "  'epsy': 17.9062,\n",
       "  'epsz': 17.9068,\n",
       "  'mepsx': 108.516,\n",
       "  'mepsy': 107.9592,\n",
       "  'mepsz': 107.0594,\n",
       "  'modes': [-0.28, 84.47, 184.72, 197.24, 306.22],\n",
       "  'magmom_outcar': 2.954,\n",
       "  'max_efg': 92.575,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Tl',\n",
       "    'a',\n",
       "    '0.008',\n",
       "    '-0.003',\n",
       "    '-0.001',\n",
       "    '-0.003',\n",
       "    '-0.001',\n",
       "    '-0.001',\n",
       "    '-0.001',\n",
       "    '-0.001',\n",
       "    '-0.007'],\n",
       "   ['Co',\n",
       "    'b',\n",
       "    '0.006',\n",
       "    '-0.002',\n",
       "    '-0.001',\n",
       "    '-0.002',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.001',\n",
       "    '-0.0',\n",
       "    '-0.006'],\n",
       "   ['F',\n",
       "    'c',\n",
       "    '-46.287',\n",
       "    '0.0',\n",
       "    '0.127',\n",
       "    '0.0',\n",
       "    '-46.288',\n",
       "    '0.007',\n",
       "    '0.127',\n",
       "    '0.007',\n",
       "    '92.575']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-36885.xml target='_blank' >JVASP-36885</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 7.5,\n",
       "  'poisson': 0.31,\n",
       "  'raw_files': ['FD-ELAST,JVASP-36885.zip,https://ndownloader.figshare.com/files/23037608',\n",
       "   'OPT-LOPTICS,JVASP-36885.zip,https://ndownloader.figshare.com/files/24288734',\n",
       "   'OPT-Bandst,JVASP-36885.zip,https://ndownloader.figshare.com/files/23883764',\n",
       "   'TBMBJ,JVASP-36885.zip,https://ndownloader.figshare.com/files/23640293',\n",
       "   'DFT-SCF,JVASP-36885.zip,https://ndownloader.figshare.com/files/23352146'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 74.6,\n",
       "  'shear_modulus_gv': 31.8,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-998160',\n",
       "  'search': '-Co-F-Tl'},\n",
       " {'jid': 'JVASP-97988',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'HoMn12',\n",
       "  'formation_energy_peratom': -0.02471,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.238880411718213,\n",
       "     1.36331e-11,\n",
       "     1.660254158719279],\n",
       "    [2.11944020100944, 5.825524370162165, 0.8301270794047935],\n",
       "    [-0.0051101799756561, 1.606e-13, 6.254426104409337]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.713535972043193, 4.510000823959251, 6.689767083352322],\n",
       "    [2.116885, 0.0, 3.9573400000000003],\n",
       "    [1.05972, 2.91276, 0.415065],\n",
       "    [3.17916, 2.91276, 1.24519],\n",
       "    [-0.002555, 0.0, 3.127215],\n",
       "    [2.8885818264416288, 3.702520070616154, 5.107773421813667],\n",
       "    [0.7691418264416906, 2.1229999293838517, 4.277647066123427],\n",
       "    [1.3451881735583093, 3.7025200706161483, 2.8069129338765735],\n",
       "    [3.4646281735583706, 2.1229999293838455, 3.637036578186334],\n",
       "    [1.639674027956806, 1.3155191760407494, 2.055042916647678],\n",
       "    [3.7591140279567337, 4.510000823959236, 2.8851706584472385],\n",
       "    [2.5940959720432666, 1.3155191760407656, 5.859639341552761]],\n",
       "   'elements': ['Ho',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn'],\n",
       "   'abc': [4.552421, 6.254424, 6.254432],\n",
       "   'angles': [82.3888, 68.6579, 68.6579],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.001,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.37459,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -0.004,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '26825,639388',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97988.xml target='_blank' >JVASP-97988</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 8.859,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 13,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-14015',\n",
       "  'search': '-Ho-Mn'},\n",
       " {'jid': 'JVASP-1750',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'ErSbPd',\n",
       "  'formation_energy_peratom': -1.10797,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.214,\n",
       "  'atoms': {'lattice_mat': [[4.012143762443056,\n",
       "     -8.053689e-10,\n",
       "     2.3164123340177385],\n",
       "    [1.3373815859624008, 3.782685643369074, 2.3164123340177385],\n",
       "    [0.0, 0.0, 4.632824668035477]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.67476, 1.891345, 4.63282],\n",
       "    [1.33738, 0.9456725, 2.31641]],\n",
       "   'elements': ['Er', 'Sb', 'Pd'],\n",
       "   'abc': [4.63282, 4.632827, 4.63282],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 5.84,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.075,\n",
       "  'elastic_tensor': [[146.1, 69.1, 69.1, 0.0, 0.0, 0.0],\n",
       "   [69.1, 146.1, 69.1, 0.0, 0.0, 0.0],\n",
       "   [69.1, 69.1, 146.1, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 47.3, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 47.3, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 47.3]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 0.4707,\n",
       "  'maxdiff_bz': 0.4979,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.16571,\n",
       "  'epsx': 20.0254,\n",
       "  'epsy': 20.0254,\n",
       "  'epsz': 20.0254,\n",
       "  'mepsx': 17.3137,\n",
       "  'mepsy': 17.3136,\n",
       "  'mepsz': 17.3137,\n",
       "  'modes': [-0.12, 137.22, 147.94],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '57259',\n",
       "  'dfpt_piezo_max_eij': 0.09772,\n",
       "  'dfpt_piezo_max_dij': 2.0659619450317126,\n",
       "  'dfpt_piezo_max_dielectric': 22.5835996,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 20.31860919,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 2.26499041,\n",
       "  'max_ir_mode': 0.16,\n",
       "  'min_ir_mode': 0.1,\n",
       "  'n-Seebeck': -243.44999999999996,\n",
       "  'p-Seebeck': 143.91,\n",
       "  'n-powerfact': 3445.69,\n",
       "  'p-powerfact': 1832.66,\n",
       "  'ncond': 58135.64333333333,\n",
       "  'pcond': 88496.49666666666,\n",
       "  'nkappa': 308188400000000.06,\n",
       "  'pkappa': 237372773333333.34,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1750.xml target='_blank' >JVASP-1750</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.339,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['FD-ELAST,JVASP-1750.zip,https://ndownloader.figshare.com/files/22976195',\n",
       "   'DFPT,JVASP-1750.zip,https://ndownloader.figshare.com/files/22942358',\n",
       "   'OPT-LOPTICS,JVASP-1750.zip,https://ndownloader.figshare.com/files/24037973',\n",
       "   'OPT-Bandst,JVASP-1750.zip,https://ndownloader.figshare.com/files/23714594',\n",
       "   'TBMBJ,JVASP-1750.zip,https://ndownloader.figshare.com/files/23573201',\n",
       "   'DFT-SCF,JVASP-1750.zip,https://ndownloader.figshare.com/files/23128136'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 94.77,\n",
       "  'shear_modulus_gv': 43.78,\n",
       "  'mbj_bandgap': 0.236,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-11836',\n",
       "  'search': '-Er-Pd-Sb'},\n",
       " {'jid': 'JVASP-64724',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4GaCu',\n",
       "  'formation_energy_peratom': 0.58324,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.961916544465239, 4.961916544465239],\n",
       "    [4.961916544465239, 0.0, 4.961916544465239],\n",
       "    [4.961916544465239, 4.961916544465239, 0.0]],\n",
       "   'coords': [[6.2048151956290525, 3.7190297662909693, 3.7190297662909693],\n",
       "    [6.2048151956290525, 6.2048151956290525, 6.2048151956290525],\n",
       "    [3.7190297662909693, 6.2048151956290525, 3.7190297662909693],\n",
       "    [3.7190297662909693, 3.7190297662909693, 6.2048151956290525],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.48096, 2.48096, 2.48096]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ga', 'Cu'],\n",
       "   'abc': [7.017215, 7.017215, 7.017215],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[12.3, 13.2, 13.2, 0.0, 0.0, -0.0],\n",
       "   [13.2, 12.3, 13.2, -0.0, -0.0, 0.0],\n",
       "   [13.2, 13.2, 12.3, 0.0, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, -1.7, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -1.7, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, -0.0, -1.7]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.99127,\n",
       "  'epsx': 174.0339,\n",
       "  'epsy': 174.0339,\n",
       "  'epsz': 174.0339,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-78.06,\n",
       "   -64.74,\n",
       "   -56.85,\n",
       "   -53.42,\n",
       "   -49.36,\n",
       "   -31.12,\n",
       "   -26.83,\n",
       "   -17.31,\n",
       "   -16.26,\n",
       "   -10.05,\n",
       "   7.83,\n",
       "   15.63,\n",
       "   38.93,\n",
       "   41.11,\n",
       "   45.0,\n",
       "   72.62,\n",
       "   89.51,\n",
       "   113.83,\n",
       "   113.97,\n",
       "   145.27],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7637,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64724.xml target='_blank' >JVASP-64724</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.639,\n",
       "  'poisson': 0.54,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64724.zip,https://ndownloader.figshare.com/files/23078624',\n",
       "   'OPT-LOPTICS,JVASP-64724.zip,https://ndownloader.figshare.com/files/24863108',\n",
       "   'OPT-Bandst,JVASP-64724.zip,https://ndownloader.figshare.com/files/23974850',\n",
       "   'DFT-SCF,JVASP-64724.zip,https://ndownloader.figshare.com/files/23488538'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 12.9,\n",
       "  'shear_modulus_gv': -1.2,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-c9a7df601372ac8e',\n",
       "  'search': '-Ba-Cu-Ga'},\n",
       " {'jid': 'JVASP-36782',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'MnAgO2',\n",
       "  'formation_energy_peratom': -1.22149,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.1977051947096866,\n",
       "     2.2935972835259055,\n",
       "     1.3532146204531175],\n",
       "    [0.0050141061610575, -0.0130759025512388, -3.1326531308848424],\n",
       "    [-5.831731525244737, 2.332909015227297, 1.207453445698786]],\n",
       "   'coords': [[-2.3170100000000002, 2.313255, 1.28033],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-1.838687721438546, 1.0135222337433842, -0.09045943887624916],\n",
       "    [-2.790322278561453, 3.5999077662566155, -0.4815305611237503]],\n",
       "   'elements': ['Mn', 'Ag', 'O', 'O'],\n",
       "   'abc': [2.919981, 3.132681, 6.396052],\n",
       "   'angles': [101.0555, 90.0001, 117.7782],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.969,\n",
       "  'spillage': 0.031,\n",
       "  'elastic_tensor': [[135.8, 38.4, 77.5, 0.0, 6.6, 0.0],\n",
       "   [38.4, 43.0, 44.7, 0.0, 9.7, 0.0],\n",
       "   [77.5, 44.7, 267.5, 0.0, -8.8, 0.0],\n",
       "   [0.0, 0.0, 0.0, 26.1, 0.0, 4.4],\n",
       "   [6.6, 9.7, -8.8, 0.0, 26.6, 0.0],\n",
       "   [0.0, 0.0, 0.0, 4.4, 0.0, 16.4]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 0.722,\n",
       "  'maxdiff_bz': 0.4972,\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -4.14536,\n",
       "  'epsx': 56.8911,\n",
       "  'epsy': 84.2555,\n",
       "  'epsz': 71.6066,\n",
       "  'mepsx': 60.6779,\n",
       "  'mepsy': 114.7709,\n",
       "  'mepsz': 108.8011,\n",
       "  'modes': [-145.08,\n",
       "   -0.47,\n",
       "   -0.19,\n",
       "   0.01,\n",
       "   56.27,\n",
       "   57.76,\n",
       "   57.86,\n",
       "   85.83,\n",
       "   88.98,\n",
       "   116.99,\n",
       "   166.97,\n",
       "   220.07,\n",
       "   232.41,\n",
       "   250.45,\n",
       "   301.55,\n",
       "   305.22,\n",
       "   348.89,\n",
       "   352.8,\n",
       "   452.85,\n",
       "   455.73,\n",
       "   485.78,\n",
       "   520.42,\n",
       "   547.2,\n",
       "   548.23],\n",
       "  'magmom_outcar': 3.788,\n",
       "  'max_efg': 88.692,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -50.06333333333333,\n",
       "  'p-Seebeck': -30.363333333333333,\n",
       "  'n-powerfact': 995.0066666666667,\n",
       "  'p-powerfact': 676.8033333333333,\n",
       "  'ncond': 191914.45333333334,\n",
       "  'pcond': 181299.3533333333,\n",
       "  'nkappa': 562044599999999.8,\n",
       "  'pkappa': 538427216666666.75,\n",
       "  'ehull': 0.1322,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Mn',\n",
       "    'd',\n",
       "    '15.186',\n",
       "    '-16.135',\n",
       "    '-1.519',\n",
       "    '-16.135',\n",
       "    '-6.446',\n",
       "    '-4.338',\n",
       "    '-1.519',\n",
       "    '-4.338',\n",
       "    '-8.74'],\n",
       "   ['Ag',\n",
       "    'a',\n",
       "    '-88.692',\n",
       "    '83.326',\n",
       "    '-8.346',\n",
       "    '83.326',\n",
       "    '18.431',\n",
       "    '-0.843',\n",
       "    '-8.346',\n",
       "    '-0.843',\n",
       "    '70.261'],\n",
       "   ['O',\n",
       "    'i',\n",
       "    '31.225',\n",
       "    '-17.426',\n",
       "    '-4.49',\n",
       "    '-17.426',\n",
       "    '-5.83',\n",
       "    '13.07',\n",
       "    '-4.49',\n",
       "    '13.07',\n",
       "    '-25.395']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-36782.xml target='_blank' >JVASP-36782</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 6.401,\n",
       "  'poisson': 0.31,\n",
       "  'raw_files': ['FD-ELAST,JVASP-36782.zip,https://ndownloader.figshare.com/files/23037392',\n",
       "   'OPT-LOPTICS,JVASP-36782.zip,https://ndownloader.figshare.com/files/24287612',\n",
       "   'OPT-Bandst,JVASP-36782.zip,https://ndownloader.figshare.com/files/23882540',\n",
       "   'TBMBJ,JVASP-36782.zip,https://ndownloader.figshare.com/files/23639753',\n",
       "   'DFT-SCF,JVASP-36782.zip,https://ndownloader.figshare.com/files/23351399'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 85.28,\n",
       "  'shear_modulus_gv': 32.87,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-996995',\n",
       "  'search': '-Ag-Mn-O'},\n",
       " {'jid': 'JVASP-64865',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ScNb',\n",
       "  'formation_energy_peratom': 1.14257,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.889079918099648, 4.889079918099648],\n",
       "    [4.889079918099648, -0.0, 4.889079918099648],\n",
       "    [4.889079918099648, 4.889079918099648, 0.0]],\n",
       "   'coords': [[6.104861462250623, 3.6732985377493774, 3.6732985377493774],\n",
       "    [6.104861462250623, 6.104861462250623, 6.104861462250623],\n",
       "    [3.6732985377493774, 6.104861462250623, 3.6732985377493774],\n",
       "    [3.6732985377493774, 3.6732985377493774, 6.104861462250623],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.44454, 2.44454, 2.44454]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sc', 'Nb'],\n",
       "   'abc': [6.914203, 6.914203, 6.914203],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.43755,\n",
       "  'epsx': 237.1839,\n",
       "  'epsy': 237.1839,\n",
       "  'epsz': 237.1839,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1426,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64865.xml target='_blank' >JVASP-64865</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.882,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64865.zip,https://ndownloader.figshare.com/files/24863573',\n",
       "   'OPT-Bandst,JVASP-64865.zip,https://ndownloader.figshare.com/files/23975366',\n",
       "   'DFT-SCF,JVASP-64865.zip,https://ndownloader.figshare.com/files/23489039'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-fb09e50ad334f6c6',\n",
       "  'search': '-Ba-Nb-Sc'},\n",
       " {'jid': 'JVASP-36857',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'MnAuO2',\n",
       "  'formation_energy_peratom': -1.15603,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.2501775055510724,\n",
       "     2.2915322787027765,\n",
       "     1.3730637056973034],\n",
       "    [-0.0013638133476132, -0.0023067375590017, -3.1627750004218633],\n",
       "    [-5.739108286021924, 2.346400369698434, 1.3095177373480738]],\n",
       "   'coords': [[-2.244465, 2.318965, 1.3412899999999999],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-1.8022146712329037, 1.0154277055250682, -0.05375131466911908],\n",
       "    [-2.688075328767097, 3.6201922944749323, -0.4264486853308815]],\n",
       "   'elements': ['Mn', 'Au', 'O', 'O'],\n",
       "   'abc': [2.949467, 3.162781, 6.33702],\n",
       "   'angles': [101.9189, 90.0001, 117.7929],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.984,\n",
       "  'spillage': 0.374,\n",
       "  'elastic_tensor': [[138.4, 54.2, 98.7, 0.0, 12.3, 0.0],\n",
       "   [54.2, 50.4, 63.1, 0.0, 15.5, 0.0],\n",
       "   [98.7, 63.1, 305.9, 0.0, 1.7, 0.0],\n",
       "   [0.0, 0.0, 0.0, 24.9, 0.0, 6.1],\n",
       "   [12.3, 15.5, 1.7, 0.0, 37.7, 0.0],\n",
       "   [0.0, 0.0, 0.0, 6.1, 0.0, 33.3]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 0.7542,\n",
       "  'maxdiff_bz': 0.5424,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.31247,\n",
       "  'epsx': 83.2794,\n",
       "  'epsy': 101.315,\n",
       "  'epsz': 77.8865,\n",
       "  'mepsx': 80.0927,\n",
       "  'mepsy': 125.7288,\n",
       "  'mepsz': 107.2392,\n",
       "  'modes': [-129.52,\n",
       "   -0.11,\n",
       "   -0.08,\n",
       "   -0.03,\n",
       "   46.57,\n",
       "   57.55,\n",
       "   57.85,\n",
       "   79.66,\n",
       "   114.36,\n",
       "   133.67,\n",
       "   200.79,\n",
       "   230.82,\n",
       "   235.66,\n",
       "   254.85,\n",
       "   302.65,\n",
       "   307.62,\n",
       "   354.62,\n",
       "   359.8,\n",
       "   466.12,\n",
       "   470.95,\n",
       "   499.15,\n",
       "   530.29,\n",
       "   564.51,\n",
       "   568.05],\n",
       "  'magmom_outcar': 3.8129999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -23.060000000000002,\n",
       "  'p-Seebeck': -9.589999999999998,\n",
       "  'n-powerfact': 693.5433333333334,\n",
       "  'p-powerfact': 484.8733333333333,\n",
       "  'ncond': 290517.48333333334,\n",
       "  'pcond': 287836.8133333333,\n",
       "  'nkappa': 748593866666666.6,\n",
       "  'pkappa': 732854973333333.4,\n",
       "  'ehull': 0.1977,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Mn',\n",
       "    'd',\n",
       "    '16.562',\n",
       "    '-18.886',\n",
       "    '-1.743',\n",
       "    '-18.886',\n",
       "    '-6.627',\n",
       "    '-5.059',\n",
       "    '-1.743',\n",
       "    '-5.059',\n",
       "    '-9.935'],\n",
       "   ['Au',\n",
       "    'a',\n",
       "    '-200.881',\n",
       "    '186.748',\n",
       "    '-18.393',\n",
       "    '186.748',\n",
       "    '30.851',\n",
       "    '-19.21',\n",
       "    '-18.393',\n",
       "    '-19.21',\n",
       "    '170.03'],\n",
       "   ['O',\n",
       "    'i',\n",
       "    '44.576',\n",
       "    '-31.366',\n",
       "    '-3.332',\n",
       "    '-31.366',\n",
       "    '-7.804',\n",
       "    '13.92',\n",
       "    '-3.332',\n",
       "    '13.92',\n",
       "    '-36.772']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-36857.xml target='_blank' >JVASP-36857</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 9.271,\n",
       "  'poisson': 0.32,\n",
       "  'raw_files': ['FD-ELAST,JVASP-36857.zip,https://ndownloader.figshare.com/files/23037566',\n",
       "   'OPT-LOPTICS,JVASP-36857.zip,https://ndownloader.figshare.com/files/24288467',\n",
       "   'OPT-Bandst,JVASP-36857.zip,https://ndownloader.figshare.com/files/23883569',\n",
       "   'TBMBJ,JVASP-36857.zip,https://ndownloader.figshare.com/files/23640185',\n",
       "   'DFT-SCF,JVASP-36857.zip,https://ndownloader.figshare.com/files/23352005'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 102.97,\n",
       "  'shear_modulus_gv': 37.76,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-997183',\n",
       "  'search': '-Au-Mn-O'},\n",
       " {'jid': 'JVASP-37583',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'VFeRu2',\n",
       "  'formation_energy_peratom': -0.07385,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.964248824e-06,\n",
       "     2.9887218592621223,\n",
       "     2.9887218592621223],\n",
       "    [2.9887218592621223, 1.964248824e-06, 2.9887218592621223],\n",
       "    [2.9887218592621223, 2.9887218592621223, 1.964248824e-06]],\n",
       "   'coords': [[4.483068045119987, 4.483068045119987, 4.483068045119987],\n",
       "    [1.494354022560015, 1.494354022560015, 1.494354022560015],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.9887259774399846, 2.9887259774399846, 2.9887259774399846]],\n",
       "   'elements': ['V', 'Fe', 'Ru', 'Ru'],\n",
       "   'abc': [4.226688, 4.226688, 4.226688],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.098,\n",
       "  'spillage': 0.137,\n",
       "  'elastic_tensor': [[217.7, 243.3, 243.3, -0.0, 0.0, -0.0],\n",
       "   [243.3, 217.7, 243.3, 0.0, -0.0, -0.0],\n",
       "   [243.3, 243.3, 217.7, 0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 98.4, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 98.4, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 0.0, 98.4]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 0.9816,\n",
       "  'maxdiff_bz': 0.9844,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.66233,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-170.91,\n",
       "   -68.3,\n",
       "   0.31,\n",
       "   0.31,\n",
       "   69.51,\n",
       "   85.76,\n",
       "   107.95,\n",
       "   127.44,\n",
       "   140.68,\n",
       "   179.88,\n",
       "   181.03,\n",
       "   211.86,\n",
       "   219.14],\n",
       "  'magmom_outcar': 4.042,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 1.3500000000000003,\n",
       "  'p-Seebeck': 1.32,\n",
       "  'n-powerfact': 7.52,\n",
       "  'p-powerfact': 7.23,\n",
       "  'ncond': 4146166.5,\n",
       "  'pcond': 4147959.0,\n",
       "  'nkappa': 6071062600000000.0,\n",
       "  'pkappa': 6065344900000000.0,\n",
       "  'ehull': 0.0507,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37583.xml target='_blank' >JVASP-37583</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.608,\n",
       "  'poisson': 0.49,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37583.zip,https://ndownloader.figshare.com/files/23073485',\n",
       "   'OPT-LOPTICS,JVASP-37583.zip,https://ndownloader.figshare.com/files/24290459',\n",
       "   'OPT-Bandst,JVASP-37583.zip,https://ndownloader.figshare.com/files/23910881',\n",
       "   'TBMBJ,JVASP-37583.zip,https://ndownloader.figshare.com/files/23662454',\n",
       "   'DFT-SCF,JVASP-37583.zip,https://ndownloader.figshare.com/files/23352581'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 234.77,\n",
       "  'shear_modulus_gv': 53.92,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-980749',\n",
       "  'search': '-Fe-Ru-V'},\n",
       " {'jid': 'JVASP-39364',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'Ni3Hg',\n",
       "  'formation_energy_peratom': 0.28546,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.751609782599518, -0.0, -0.0],\n",
       "    [-0.0, 3.751609782599518, -0.0],\n",
       "    [-0.0, -0.0, 3.751609782599518]],\n",
       "   'coords': [[0.0, 1.875805, 1.875805],\n",
       "    [1.875805, 0.0, 1.875805],\n",
       "    [1.875805, 1.875805, 0.0],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ni', 'Ni', 'Ni', 'Hg'],\n",
       "   'abc': [3.75161, 3.75161, 3.75161],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.883,\n",
       "  'spillage': 1.068,\n",
       "  'elastic_tensor': [[197.9, 139.4, 139.4, -0.0, -0.0, 0.0],\n",
       "   [139.4, 197.9, 139.4, -0.0, 0.0, 0.0],\n",
       "   [139.4, 139.4, 197.9, -0.0, -0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 72.2, 0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 72.2, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 72.2]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 0.4752,\n",
       "  'maxdiff_bz': 0.6156,\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.18825,\n",
       "  'epsx': 243.1779,\n",
       "  'epsy': 243.1779,\n",
       "  'epsz': 243.1779,\n",
       "  'mepsx': 334.0731,\n",
       "  'mepsy': 334.0731,\n",
       "  'mepsz': 334.0731,\n",
       "  'modes': [-0.11, -0.11, 107.06, 193.36, 228.04],\n",
       "  'magmom_outcar': 0.921,\n",
       "  'max_efg': 7.013,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -35.56,\n",
       "  'p-Seebeck': -35.43,\n",
       "  'n-powerfact': 4252.88,\n",
       "  'p-powerfact': 4200.71,\n",
       "  'ncond': 3363552.5,\n",
       "  'pcond': 3345901.6,\n",
       "  'nkappa': 5503395800000000.0,\n",
       "  'pkappa': 5480318499999999.0,\n",
       "  'ehull': 0.2855,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Ni',\n",
       "    'c',\n",
       "    '7.013',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-3.506',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-3.506'],\n",
       "   ['Hg',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-39364.xml target='_blank' >JVASP-39364</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 11.846,\n",
       "  'poisson': 0.36,\n",
       "  'raw_files': ['FD-ELAST,JVASP-39364.zip,https://ndownloader.figshare.com/files/23051744',\n",
       "   'OPT-LOPTICS,JVASP-39364.zip,https://ndownloader.figshare.com/files/24300920',\n",
       "   'OPT-Bandst,JVASP-39364.zip,https://ndownloader.figshare.com/files/23913560',\n",
       "   'TBMBJ,JVASP-39364.zip,https://ndownloader.figshare.com/files/23661911',\n",
       "   'DFT-SCF,JVASP-39364.zip,https://ndownloader.figshare.com/files/23357273'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 158.9,\n",
       "  'shear_modulus_gv': 55.02,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-973884',\n",
       "  'search': '-Hg-Ni'},\n",
       " {'jid': 'JVASP-98496',\n",
       "  'spg_number': '19',\n",
       "  'spg_symbol': 'P2_12_12_1',\n",
       "  'formula': 'Li3P7',\n",
       "  'formation_energy_peratom': -0.42434,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.8,\n",
       "  'atoms': {'lattice_mat': [[7.610941000573853, 0.0, 0.0],\n",
       "    [0.0, 9.803211978422924, 0.0],\n",
       "    [0.0, 0.0, 10.46630158863163]],\n",
       "   'coords': [[6.456286597103024, 3.0158403265089726, 8.537305858115458],\n",
       "    [0.7235265676353569, 6.844596504177879, 2.023125514612995],\n",
       "    [4.5289965676353585, 7.860218495822121, 8.443174485387006],\n",
       "    [6.887413432364642, 1.9429915041778816, 3.210024485387006],\n",
       "    [7.0995464848737955, 9.546168593870554, 5.37126502804099],\n",
       "    [3.2940764848737953, 5.158646406129447, 5.095034971959015],\n",
       "    [3.081943432364645, 2.9586134958221186, 7.256275514612994],\n",
       "    [4.316863515126205, 0.25704140612944254, 0.13811502804098502],\n",
       "    [4.960123402896976, 6.787369673491026, 3.3041558581154566],\n",
       "    [1.1546534028969768, 7.917445326508974, 7.162144141884544],\n",
       "    [2.6508165971030246, 1.8857646734910276, 1.9289941418845447],\n",
       "    [0.511393515126204, 4.644563593870558, 10.328184971959011],\n",
       "    [5.207596584735653, 4.185508390345678, 6.4729481715580635],\n",
       "    [0.7013131019723399, 8.462859004383748, 10.4261278211614],\n",
       "    [2.4033434152643487, 9.087113390345678, 9.226501828441936],\n",
       "    [6.2088134152643475, 5.617701609654322, 1.2397981715580633],\n",
       "    [1.4021265847356503, 0.716096609654322, 3.9933518284419365],\n",
       "    [3.5239040655074074, 4.194465241962085, 2.80373115142767],\n",
       "    [4.761375176078497, 2.7505938819271445, 0.020910689565952798],\n",
       "    [6.655034823921503, 7.052616118072854, 5.254060689565954],\n",
       "    [2.849564823921501, 7.652198881927146, 5.212239310434048],\n",
       "    [7.329374065507407, 0.7071397580379158, 7.662568848572335],\n",
       "    [4.50678310197234, 6.2419559956162525, 0.04017217883860206],\n",
       "    [0.9559051760784987, 2.1510111180728564, 10.445389310434047],\n",
       "    [6.9096268980276605, 3.5612540043837515, 5.273322178838601],\n",
       "    [6.53319009778354, 9.315383290123915, 9.28315385085661],\n",
       "    [7.326596369189676, 0.5464939680295946, 0.725438825876527],\n",
       "    [3.5211263691896746, 4.355111031970405, 9.740861174123472],\n",
       "    [0.28434363081032576, 5.448098968029598, 4.507711174123473],\n",
       "    [4.089813630810325, 9.256716031970402, 5.958588825876529],\n",
       "    [0.28156593449259265, 5.608744758037917, 8.036881151427666],\n",
       "    [2.7277200977835427, 5.389431709876084, 1.1831461491433928],\n",
       "    [1.0777499022164574, 4.413778290123921, 6.41629614914339],\n",
       "    [4.883219902216461, 0.4878267098760812, 4.050003850856609],\n",
       "    [1.659633222906599, 1.2410138473275154, 8.565967619468584],\n",
       "    [5.465103222906598, 3.6605911526724855, 1.900332380531414],\n",
       "    [5.951306777093402, 6.142618847327588, 7.133482380531417],\n",
       "    [2.145836777093401, 8.562196152672412, 3.332817619468585],\n",
       "    [3.104156898027662, 1.3403509956162503, 5.192977821161397],\n",
       "    [4.087035934492593, 9.096070241962083, 2.4294188485723325]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P'],\n",
       "   'abc': [7.61094, 9.80321, 10.4663],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.4745,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '60774',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98496.xml target='_blank' >JVASP-98496</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '19',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.021,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 40,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-28336',\n",
       "  'search': '-Li-P'},\n",
       " {'jid': 'JVASP-28962',\n",
       "  'spg_number': '156',\n",
       "  'spg_symbol': 'P3m1',\n",
       "  'formula': 'TeMoWSe2S',\n",
       "  'formation_energy_peratom': -0.49652,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.44,\n",
       "  'atoms': {'lattice_mat': [[3.3522273523544377, 0.0, 0.0],\n",
       "    [-1.6761136761772188, 2.9031230060004223, -2.15959091331e-05],\n",
       "    [0.0, -0.0002850211156353, 37.90207640047566]],\n",
       "   'coords': [[-1.8665485891316225e-08, 1.93534230449367, 26.826791686004977],\n",
       "    [1.6574210699064992e-06, 1.935354963147109, 23.01325499267534],\n",
       "    [3.333135377176195e-06, 1.9351622181240238, 17.79880775294409],\n",
       "    [1.6761166669112315, 0.9677669639658959, 10.679192254121807],\n",
       "    [1.6569694522307141e-06, 1.935241581857785, 3.560522309723485],\n",
       "    [1.676116666872591, 0.9676355311788013, 24.92384688591208],\n",
       "    [1.6574597370865638e-06, 1.9354590147384794, 12.349249792884542],\n",
       "    [1.676116666448403, 0.9674565073805041, 16.131835956916134],\n",
       "    [1.6761200186901344, 0.9674377991625931, 19.466972742503234],\n",
       "    [1.6574234880220714e-06, 1.9354634965077326, 9.01269018210479],\n",
       "    [1.6761200186551302, 0.9675507998872864, 2.040954632765756],\n",
       "    [1.6761200186788623, 0.9675412826360982, 5.0866882072839115]],\n",
       "   'elements': ['Te',\n",
       "    'Te',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'W',\n",
       "    'W',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [3.35223, 3.352231, 37.90208],\n",
       "   'angles': [90.0007, 90.0, 119.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.002,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[-1.694780000045858e-06,\n",
       "    5.009250000064789e-06,\n",
       "    1.656970000024299e-06,\n",
       "    1.6574600001059168e-06,\n",
       "    1.67612001869,\n",
       "    1.6761216947700002],\n",
       "   [1.9353496627999998,\n",
       "    1.9351666882399998,\n",
       "    1.9352428418399998,\n",
       "    1.9354624211999998,\n",
       "    0.96744285968,\n",
       "    0.96755127176],\n",
       "   [26.8267756731,\n",
       "    17.798803435459998,\n",
       "    3.5605080628599994,\n",
       "    12.349242371299999,\n",
       "    19.466956447119998,\n",
       "    2.0409445381399998],\n",
       "   [1.6574200000311165e-06,\n",
       "    1.67611666691,\n",
       "    1.6761149907600004,\n",
       "    1.6761166664500005,\n",
       "    -1.868999983099556e-08,\n",
       "    1.6761200186799998],\n",
       "   [1.9353604162800002,\n",
       "    0.9677690596,\n",
       "    0.9676435062,\n",
       "    0.9674616914799999,\n",
       "    1.9354667480399999,\n",
       "    0.9675432871199999],\n",
       "   [23.013257894019997,\n",
       "    10.679207588999999,\n",
       "    24.923832609299996,\n",
       "    16.13183872172,\n",
       "    9.01268436696,\n",
       "    5.0866798826799995]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -4.71896,\n",
       "  'epsx': 13.0254,\n",
       "  'epsy': 13.0254,\n",
       "  'epsz': 7.3365,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -0.014,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1705,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28962.xml target='_blank' >JVASP-28962</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '156',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.378,\n",
       "  'poisson': 0.43,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-28962.zip,https://ndownloader.figshare.com/files/24281147',\n",
       "   'OPT-Bandst,JVASP-28962.zip,https://ndownloader.figshare.com/files/23868167',\n",
       "   'DFT-SCF,JVASP-28962.zip,https://ndownloader.figshare.com/files/23313896'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 5.0,\n",
       "  'shear_modulus_gv': 0.79,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1029025',\n",
       "  'search': '-Mo-S-Se-Te-W'},\n",
       " {'jid': 'JVASP-64907',\n",
       "  'spg_number': '119',\n",
       "  'spg_symbol': 'I-4m2',\n",
       "  'formula': 'Be2TlIr',\n",
       "  'formation_energy_peratom': 0.30087,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.8331982025543976,\n",
       "     1.8331982025543976,\n",
       "     4.094901955523009],\n",
       "    [1.8331982025543976, -1.8331982025543976, 4.094901955523009],\n",
       "    [1.8331982025543976, 1.8331982025543976, -4.094901955523009]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.8332, 0.0, 2.04745],\n",
       "    [-1.1102230246251565e-16, 1.8332000000000002, 2.04745],\n",
       "    [0.0, 0.0, 4.0949]],\n",
       "   'elements': ['Be', 'Be', 'Tl', 'Ir'],\n",
       "   'abc': [4.846592, 4.846592, 4.846592],\n",
       "   'angles': [135.5499, 135.5499, 64.6769],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[169.7, 153.9, 107.8, 0.0, 0.0, 0.0],\n",
       "   [153.9, 169.8, 107.8, 0.0, -0.0, 0.0],\n",
       "   [107.8, 107.8, 271.1, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 50.4, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -99.4, -0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -0.0, -98.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -2.24817,\n",
       "  'epsx': 61.3374,\n",
       "  'epsy': 61.3374,\n",
       "  'epsz': 25.0242,\n",
       "  'mepsx': 137.6429,\n",
       "  'mepsy': 137.643,\n",
       "  'mepsz': 24.4411,\n",
       "  'modes': [-170.93,\n",
       "   -164.13,\n",
       "   -79.31,\n",
       "   -79.31,\n",
       "   -0.17,\n",
       "   -0.17,\n",
       "   0.04,\n",
       "   76.38,\n",
       "   76.4,\n",
       "   102.47,\n",
       "   102.48,\n",
       "   127.61,\n",
       "   127.61,\n",
       "   135.41,\n",
       "   141.5,\n",
       "   141.51,\n",
       "   147.02,\n",
       "   164.42,\n",
       "   300.63,\n",
       "   310.71,\n",
       "   391.6,\n",
       "   391.6,\n",
       "   406.54,\n",
       "   406.55],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 126.535,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6093,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Be',\n",
       "    'a',\n",
       "    '-3.745',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-3.745',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '7.49'],\n",
       "   ['Be',\n",
       "    'd',\n",
       "    '1.454',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '1.454',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-2.908'],\n",
       "   ['Tl',\n",
       "    'c',\n",
       "    '63.267',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '63.267',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-126.535'],\n",
       "   ['Ir',\n",
       "    'b',\n",
       "    '41.378',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '41.378',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-82.757']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64907.xml target='_blank' >JVASP-64907</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '119',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 12.508,\n",
       "  'poisson': 0.46,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64907.zip,https://ndownloader.figshare.com/files/23078801',\n",
       "   'OPT-LOPTICS,JVASP-64907.zip,https://ndownloader.figshare.com/files/24863984',\n",
       "   'OPT-Bandst,JVASP-64907.zip,https://ndownloader.figshare.com/files/23975606',\n",
       "   'TBMBJ,JVASP-64907.zip,https://ndownloader.figshare.com/files/23686808',\n",
       "   'DFT-SCF,JVASP-64907.zip,https://ndownloader.figshare.com/files/23489246'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 149.96,\n",
       "  'shear_modulus_gv': -13.51,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-3f7f56578188a4ec',\n",
       "  'search': '-Be-Ir-Tl'},\n",
       " {'jid': 'JVASP-65023',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Mg4BeRu',\n",
       "  'formation_energy_peratom': 0.61273,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 3.766397794467255, 3.766397794467255],\n",
       "    [3.766397794467255, 0.0, 3.766397794467255],\n",
       "    [3.766397794467255, 3.766397794467255, -0.0]],\n",
       "   'coords': [[4.704943488239035, 2.827860278160983, 2.827860278160983],\n",
       "    [4.704943488239035, 4.704943488239035, 4.704943488239035],\n",
       "    [2.827860278160983, 4.704943488239035, 2.827860278160983],\n",
       "    [2.827860278160983, 2.827860278160983, 4.704943488239035],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.8832, 1.8832, 1.8832]],\n",
       "   'elements': ['Mg', 'Mg', 'Mg', 'Mg', 'Be', 'Ru'],\n",
       "   'abc': [5.326494, 5.326494, 5.326494],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -0.03827,\n",
       "  'epsx': 133.0336,\n",
       "  'epsy': 133.0336,\n",
       "  'epsz': 133.0336,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7352,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65023.xml target='_blank' >JVASP-65023</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.221,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65023.zip,https://ndownloader.figshare.com/files/24890564',\n",
       "   'OPT-Bandst,JVASP-65023.zip,https://ndownloader.figshare.com/files/23976446',\n",
       "   'DFT-SCF,JVASP-65023.zip,https://ndownloader.figshare.com/files/23489708'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-0b3e3fa7c8352c77',\n",
       "  'search': '-Be-Mg-Ru'},\n",
       " {'jid': 'JVASP-36850',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'MnAgO2',\n",
       "  'formation_energy_peratom': -1.21096,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-2.957792787404249,\n",
       "     -7.860908e-09,\n",
       "     0.7260404743410712],\n",
       "    [-1.5680061575772883, 2.6109442015678512, -2.4048959e-09],\n",
       "    [-2.9781033851532004, -0.0121978929990062, -5.744544261464188]],\n",
       "   'coords': [[-3.75195, 1.29937, -2.5092499999999998],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-5.024406234793991, 2.311502068731474, -1.3052110583323207],\n",
       "    [-2.479493765206008, 0.2872379312685259, -3.713288941667679]],\n",
       "   'elements': ['Mn', 'Ag', 'O', 'O'],\n",
       "   'abc': [3.045596, 3.045597, 6.470623],\n",
       "   'angles': [76.3883, 76.3883, 59.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.969,\n",
       "  'spillage': 0.011,\n",
       "  'elastic_tensor': [[133.0, 77.9, 103.6, -0.0, 2.4, -0.0],\n",
       "   [77.9, 133.0, 103.6, 0.0, -2.4, 0.0],\n",
       "   [103.6, 103.6, 292.7, 0.0, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 27.6, -0.0, 2.4],\n",
       "   [2.4, -2.4, 0.0, -0.0, 22.4, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 2.4, -0.0, 22.4]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 0.4991,\n",
       "  'maxdiff_bz': 0.4984,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.13483,\n",
       "  'epsx': 82.4336,\n",
       "  'epsy': 84.2312,\n",
       "  'epsz': 38.5827,\n",
       "  'mepsx': 114.2048,\n",
       "  'mepsy': 118.8486,\n",
       "  'mepsz': 35.5925,\n",
       "  'modes': [-0.19,\n",
       "   -0.19,\n",
       "   -0.09,\n",
       "   28.86,\n",
       "   28.86,\n",
       "   68.84,\n",
       "   68.84,\n",
       "   86.15,\n",
       "   86.15,\n",
       "   116.06,\n",
       "   223.71,\n",
       "   263.38,\n",
       "   299.51,\n",
       "   299.51,\n",
       "   308.2,\n",
       "   308.2,\n",
       "   344.36,\n",
       "   344.36,\n",
       "   351.54,\n",
       "   351.54,\n",
       "   451.54,\n",
       "   501.67,\n",
       "   502.2,\n",
       "   526.93],\n",
       "  'magmom_outcar': 3.783,\n",
       "  'max_efg': 112.568,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 0.6733333333333333,\n",
       "  'p-Seebeck': 1.26,\n",
       "  'n-powerfact': 10.253333333333332,\n",
       "  'p-powerfact': 12.426666666666668,\n",
       "  'ncond': 923810.07,\n",
       "  'pcond': 924265.8066666666,\n",
       "  'nkappa': 1491207260000000.2,\n",
       "  'pkappa': 1494000513333334.0,\n",
       "  'ehull': 0.1427,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Mn',\n",
       "    'b',\n",
       "    '-10.872',\n",
       "    '1.308',\n",
       "    '8.879',\n",
       "    '1.308',\n",
       "    '-12.262',\n",
       "    '5.33',\n",
       "    '8.879',\n",
       "    '5.33',\n",
       "    '23.135'],\n",
       "   ['Ag',\n",
       "    'a',\n",
       "    '52.892',\n",
       "    '-6.371',\n",
       "    '-43.22',\n",
       "    '-6.371',\n",
       "    '59.676',\n",
       "    '-25.957',\n",
       "    '-43.22',\n",
       "    '-25.957',\n",
       "    '-112.568'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-8.368',\n",
       "    '1.008',\n",
       "    '6.837',\n",
       "    '1.008',\n",
       "    '-9.441',\n",
       "    '4.106',\n",
       "    '6.837',\n",
       "    '4.106',\n",
       "    '17.809']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-36850.xml target='_blank' >JVASP-36850</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 6.467,\n",
       "  'poisson': 0.38,\n",
       "  'raw_files': ['FD-ELAST,JVASP-36850.zip,https://ndownloader.figshare.com/files/23037539',\n",
       "   'OPT-LOPTICS,JVASP-36850.zip,https://ndownloader.figshare.com/files/24288368',\n",
       "   'OPT-Bandst,JVASP-36850.zip,https://ndownloader.figshare.com/files/23883491',\n",
       "   'TBMBJ,JVASP-36850.zip,https://ndownloader.figshare.com/files/23640125',\n",
       "   'DFT-SCF,JVASP-36850.zip,https://ndownloader.figshare.com/files/23351957'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 125.43,\n",
       "  'shear_modulus_gv': 32.72,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-997160',\n",
       "  'search': '-Ag-Mn-O'},\n",
       " {'jid': 'JVASP-91700',\n",
       "  'spg_number': '51',\n",
       "  'spg_symbol': 'Pmma',\n",
       "  'formula': 'B2CN',\n",
       "  'formation_energy_peratom': -0.53074,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.5114469755517157, 0.0, 0.0],\n",
       "    [0.0, 2.55258939385858, 0.0],\n",
       "    [0.0, 0.0, 7.903150275522999]],\n",
       "   'coords': [[0.6278625, 0.0, 5.438519115852266],\n",
       "    [1.8835875, 0.0, 2.4646308841477333],\n",
       "    [0.6278625, 1.276295, 0.671998009723145],\n",
       "    [1.8835875, 1.276295, 7.231151990276857],\n",
       "    [0.6278625, 1.276295, 4.361213782860482],\n",
       "    [1.8835875, 1.276295, 3.5419362171395194],\n",
       "    [0.6278625, 0.0, 1.541418026998068],\n",
       "    [1.8835875, 0.0, 6.361731973001931]],\n",
       "   'elements': ['B', 'B', 'B', 'B', 'C', 'C', 'N', 'N'],\n",
       "   'abc': [2.51145, 2.55259, 7.90315],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[819.9, 16.4, 150.0, 0.0, -0.0, 0.0],\n",
       "   [16.4, 755.5, 178.5, 0.0, 0.0, -0.0],\n",
       "   [150.0, 178.5, 707.7, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 246.8, 0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 383.2, -0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -0.0, 332.8]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -7.23288,\n",
       "  'epsx': 7.728,\n",
       "  'epsy': 12.3545,\n",
       "  'epsz': 8.5958,\n",
       "  'mepsx': 7.9877,\n",
       "  'mepsy': 13.2934,\n",
       "  'mepsz': 10.5218,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1926,\n",
       "  'Tc_supercon': 19.406984582327393,\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91700.xml target='_blank' >JVASP-91700</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '51',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.123,\n",
       "  'poisson': 0.14,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 330.32,\n",
       "  'shear_modulus_gv': 321.77,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079333',\n",
       "  'search': '-B-C-N'},\n",
       " {'jid': 'JVASP-36853',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'MnAuO2',\n",
       "  'formation_energy_peratom': -1.14822,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-2.988726895966213,\n",
       "     2.9067285e-09,\n",
       "     0.7487285637140352],\n",
       "    [-1.5881481798515917, 2.6402403685043985, 1.8220217e-09],\n",
       "    [-2.999574198990541, -0.0065247883226355, -5.634038175863844]],\n",
       "   'coords': [[-3.7882249999999997, 1.31686, -2.442655],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-2.5012212601100896, 0.29324636997801734, -3.6447489399648054],\n",
       "    [-5.075228739889911, 2.3404736300219833, -1.2405610600351948]],\n",
       "   'elements': ['Mn', 'Au', 'O', 'O'],\n",
       "   'abc': [3.081088, 3.081085, 6.382779],\n",
       "   'angles': [76.0332, 76.0333, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.997,\n",
       "  'spillage': 0.089,\n",
       "  'elastic_tensor': [[136.4, 87.8, 124.5, -0.0, 2.8, -0.0],\n",
       "   [87.8, 136.4, 124.5, 0.0, -2.8, 0.0],\n",
       "   [124.5, 124.5, 341.6, -0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 24.3, -0.0, 2.8],\n",
       "   [2.8, -2.8, 0.0, -0.0, 35.4, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 2.8, -0.0, 35.4]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 0.5779,\n",
       "  'maxdiff_bz': 0.5902,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.30467,\n",
       "  'epsx': 98.3376,\n",
       "  'epsy': 99.9208,\n",
       "  'epsz': 61.2923,\n",
       "  'mepsx': 116.0206,\n",
       "  'mepsy': 118.7085,\n",
       "  'mepsz': 53.2249,\n",
       "  'modes': [-0.1,\n",
       "   -0.09,\n",
       "   -0.05,\n",
       "   35.24,\n",
       "   35.24,\n",
       "   80.76,\n",
       "   80.76,\n",
       "   100.26,\n",
       "   106.84,\n",
       "   106.84,\n",
       "   228.68,\n",
       "   254.55,\n",
       "   304.98,\n",
       "   304.98,\n",
       "   320.97,\n",
       "   320.97,\n",
       "   350.89,\n",
       "   350.89,\n",
       "   365.19,\n",
       "   365.19,\n",
       "   471.8,\n",
       "   520.3,\n",
       "   531.49,\n",
       "   552.95],\n",
       "  'magmom_outcar': 3.827,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 7.213333333333334,\n",
       "  'p-Seebeck': 7.3066666666666675,\n",
       "  'n-powerfact': 109.00666666666666,\n",
       "  'p-powerfact': 106.8,\n",
       "  'ncond': 1137913.8099999998,\n",
       "  'pcond': 1141254.64,\n",
       "  'nkappa': 1677123366666666.2,\n",
       "  'pkappa': 1683709599999999.0,\n",
       "  'ehull': 0.2055,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Mn',\n",
       "    'b',\n",
       "    '-11.222',\n",
       "    '1.414',\n",
       "    '9.401',\n",
       "    '1.414',\n",
       "    '-12.722',\n",
       "    '5.654',\n",
       "    '9.401',\n",
       "    '5.654',\n",
       "    '23.944'],\n",
       "   ['Au',\n",
       "    'a',\n",
       "    '124.04',\n",
       "    '-15.658',\n",
       "    '-103.905',\n",
       "    '-15.658',\n",
       "    '140.653',\n",
       "    '-62.501',\n",
       "    '-103.905',\n",
       "    '-62.501',\n",
       "    '-264.693'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-18.545',\n",
       "    '2.34',\n",
       "    '15.534',\n",
       "    '2.34',\n",
       "    '-21.028',\n",
       "    '9.344',\n",
       "    '15.534',\n",
       "    '9.344',\n",
       "    '39.573']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-36853.xml target='_blank' >JVASP-36853</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 9.355,\n",
       "  'poisson': 0.38,\n",
       "  'raw_files': ['FD-ELAST,JVASP-36853.zip,https://ndownloader.figshare.com/files/23037548',\n",
       "   'OPT-LOPTICS,JVASP-36853.zip,https://ndownloader.figshare.com/files/24288413',\n",
       "   'OPT-Bandst,JVASP-36853.zip,https://ndownloader.figshare.com/files/23883518',\n",
       "   'TBMBJ,JVASP-36853.zip,https://ndownloader.figshare.com/files/23640155',\n",
       "   'DFT-SCF,JVASP-36853.zip,https://ndownloader.figshare.com/files/23351969'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 143.11,\n",
       "  'shear_modulus_gv': 37.53,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-997163',\n",
       "  'search': '-Au-Mn-O'},\n",
       " {'jid': 'JVASP-98174',\n",
       "  'spg_number': '64',\n",
       "  'spg_symbol': 'Cmce',\n",
       "  'formula': 'Na2LiAlP2',\n",
       "  'formation_energy_peratom': -0.75957,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.961,\n",
       "  'atoms': {'lattice_mat': [[5.773610482753772, 0.0, 0.0],\n",
       "    [-0.0, 8.803501829856677, -1.4180238072019258],\n",
       "    [0.0, 0.0090242881109301, 8.916970032838458]],\n",
       "   'coords': [[4.1170283518611255, 7.228797797909489, 0.43251937374164334],\n",
       "    [1.6565816481388749, 1.583722202090511, 7.066430626258355],\n",
       "    [1.4434025, 0.600821390622977, 3.7577190355570136],\n",
       "    [1.4434025, 5.007081390622978, 7.507194035557013],\n",
       "    [4.3302075, 8.21169860937702, 3.741230964442986],\n",
       "    [4.543386648138874, 2.83155779790949, 5.600014373741643],\n",
       "    [1.2302233518611259, 5.98096220209051, 1.8989356262583572],\n",
       "    [4.3302075, 3.805438609377024, -0.008244035557013996],\n",
       "    [2.886805, 7.768042908261161, 6.610159791626575],\n",
       "    [0.0, 5.450737091738838, 4.638265208373423],\n",
       "    [2.886805, 1.0444770917388386, 0.8887902083734236],\n",
       "    [0.0, 3.361782908261161, 2.8606847916265763],\n",
       "    [0.0, 7.6674287277922, 6.524542884246196],\n",
       "    [0.0, 1.1450912722077993, 0.9744071157538019],\n",
       "    [2.886805, 3.2611687277922004, 2.7750678842461984],\n",
       "    [2.886805, 5.5513512722078, 4.723882115753803],\n",
       "    [1.4434025, 7.509994326110084, 4.565851266100502],\n",
       "    [1.2397158864199571, 7.882009827804702, -0.33511439162557727],\n",
       "    [1.6470891135800427, 3.484769827804701, 4.832380608374422],\n",
       "    [4.533894113580043, 0.9305101721952983, 7.834064391625577],\n",
       "    [4.126520886419956, 5.327750172195297, 2.666569391625577],\n",
       "    [4.3302075, 1.3025256738899156, 2.933098733899499],\n",
       "    [1.4434025, 3.1037343261100845, 0.8163762661005007],\n",
       "    [4.3302075, 5.708785673889916, 6.682573733899497]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P'],\n",
       "   'abc': [5.77361, 8.916972, 8.916975],\n",
       "   'angles': [99.0923, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 9.22,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.2951,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 5.9995,\n",
       "  'mepsy': 6.0627,\n",
       "  'mepsz': 5.995,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '402083',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98174.xml target='_blank' >JVASP-98174</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '64',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.078,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 2.683,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-9719',\n",
       "  'search': '-Al-Li-Na-P'},\n",
       " {'jid': 'JVASP-107737',\n",
       "  'spg_number': '123',\n",
       "  'spg_symbol': 'P4/mmm',\n",
       "  'formula': 'Ti4CuAg',\n",
       "  'formation_energy_peratom': -0.10614,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.921376018832049, -0.0, 2e-16],\n",
       "    [5e-16, 2.921376018832049, 2e-16],\n",
       "    [-0.0, 0.0, 11.355862105604908]],\n",
       "   'coords': [[1.46069, 1.46069, 2.070255533577165],\n",
       "    [0.0, 0.0, 7.414444248859906],\n",
       "    [0.0, 0.0, 3.9414157511400947],\n",
       "    [1.46069, 1.46069, 9.285604466422834],\n",
       "    [1.46069, 1.46069, 5.67793],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ti', 'Ti', 'Ti', 'Ti', 'Cu', 'Ag'],\n",
       "   'abc': [2.92138, 2.92138, 11.35586],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.34981,\n",
       "  'epsx': 28.3757,\n",
       "  'epsy': 28.3757,\n",
       "  'epsz': 34.7658,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107737.xml target='_blank' >JVASP-107737</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '123',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.218,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1217098',\n",
       "  'search': '-Ag-Cu-Ti'},\n",
       " {'jid': 'JVASP-90429',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'K3Sb',\n",
       "  'formation_energy_peratom': -0.50344,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.477,\n",
       "  'atoms': {'lattice_mat': [[-3.0182338008930927, -5.2277272563480786, 0.0],\n",
       "    [-3.0182338008930927, 5.2277272563480786, -0.0],\n",
       "    [0.0, 0.0, -10.698408207496378]],\n",
       "   'coords': [[-3.0182305165967315e-16, -4.812564555112025e-06, -8.0238075],\n",
       "    [-3.018230516855822e-16, 4.812564555112025e-06, -2.6746025],\n",
       "    [-3.01823, -1.7425634053689212, -0.8805829256828376],\n",
       "    [-3.01823, 1.7425634053689212, -9.817827074317163],\n",
       "    [-3.01823, 1.7425634053689212, -6.229787925682837],\n",
       "    [-3.01823, -1.7425634053689212, -4.468622074317163],\n",
       "    [-3.0182300000000004, -1.742565276336301, -8.0238075],\n",
       "    [-3.0182300000000004, 1.742565276336301, -2.6746025]],\n",
       "   'elements': ['K', 'K', 'K', 'K', 'K', 'K', 'Sb', 'Sb'],\n",
       "   'abc': [6.036462, 6.036462, 10.69841],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.11516,\n",
       "  'epsx': 7.7686,\n",
       "  'epsy': 7.7686,\n",
       "  'epsz': 9.0335,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90429.xml target='_blank' >JVASP-90429</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 2.352,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1084753',\n",
       "  'search': '-K-Sb'},\n",
       " {'jid': 'JVASP-323',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'TiS2',\n",
       "  'formation_energy_peratom': -1.42034,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.413342172498346, 0.0, 0.0],\n",
       "    [-1.706671086249173, 2.9483281738819973, -0.2092268348953947],\n",
       "    [0.0, 0.4028363116396579, 5.7026722522483535]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [-1.7066699955841385e-06, 2.066078627492286, 1.2768954688560235],\n",
       "    [1.7066717066699966, 1.2850913725077142, 4.216544531143979]],\n",
       "   'elements': ['Ti', 'S', 'S'],\n",
       "   'abc': [3.41334, 3.413085, 5.716881],\n",
       "   'angles': [90.016, 90.0, 120.0025],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 5.84,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[140.8, 29.0, 12.5, 0.0, -3.8, 0.0],\n",
       "   [29.0, 140.8, 12.5, 0.0, 3.8, 0.0],\n",
       "   [12.5, 12.5, 41.2, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 55.9, 0.0, -3.8],\n",
       "   [-3.8, 3.8, 0.0, 0.0, 13.8, 0.0],\n",
       "   [0.0, 0.0, 0.0, -3.8, 0.0, 13.8]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -4.78781,\n",
       "  'epsx': 30.2311,\n",
       "  'epsy': 30.1647,\n",
       "  'epsz': 14.2377,\n",
       "  'mepsx': 26.6406,\n",
       "  'mepsy': 26.578,\n",
       "  'mepsz': 11.5048,\n",
       "  'modes': [-0.11, -0.1, -0.06, 139.21, 139.21, 238.7, 238.7, 331.37, 359.65],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 19.462,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '56496,79803,41092',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 173.18568719,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 30.9037883,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 142.28189889,\n",
       "  'max_ir_mode': 356.53,\n",
       "  'min_ir_mode': 128.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0071,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Ti',\n",
       "    'a',\n",
       "    '9.821',\n",
       "    '0.001',\n",
       "    '0.0',\n",
       "    '0.001',\n",
       "    '9.641',\n",
       "    '-2.115',\n",
       "    '0.0',\n",
       "    '-2.115',\n",
       "    '-19.462'],\n",
       "   ['S',\n",
       "    'd',\n",
       "    '6.388',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '6.34',\n",
       "    '-1.364',\n",
       "    '-0.0',\n",
       "    '-1.364',\n",
       "    '-12.728']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-323.xml target='_blank' >JVASP-323</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 89.57,\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.224,\n",
       "  'poisson': 0.22,\n",
       "  'raw_files': ['FD-ELAST,JVASP-323.zip,https://ndownloader.figshare.com/files/22975061',\n",
       "   'DFPT,JVASP-323.zip,https://ndownloader.figshare.com/files/22941686',\n",
       "   'OPT-LOPTICS,JVASP-323.zip,https://ndownloader.figshare.com/files/24035324',\n",
       "   'OPT-Bandst,JVASP-323.zip,https://ndownloader.figshare.com/files/23712371',\n",
       "   'TBMBJ,JVASP-323.zip,https://ndownloader.figshare.com/files/23570330',\n",
       "   'DFT-SCF,JVASP-323.zip,https://ndownloader.figshare.com/files/23126381'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 47.87,\n",
       "  'shear_modulus_gv': 34.62,\n",
       "  'mbj_bandgap': 0.048,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-558110',\n",
       "  'search': '-S-Ti'},\n",
       " {'jid': 'JVASP-97429',\n",
       "  'spg_number': '19',\n",
       "  'spg_symbol': 'P2_12_12_1',\n",
       "  'formula': 'CdP2O6',\n",
       "  'formation_energy_peratom': -2.03639,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.786,\n",
       "  'atoms': {'lattice_mat': [[7.478227571462711, 0.0, 0.0],\n",
       "    [0.0, 7.396209224574336, 0.0],\n",
       "    [0.0, 0.0, 8.512432773093096]],\n",
       "   'coords': [[6.408208004915293, 7.231449368087104, 6.7789979457484755],\n",
       "    [2.6690930049152914, 0.16476063191289303, 5.989647054251525],\n",
       "    [4.809136995084707, 3.533344368087109, 1.7334320542515287],\n",
       "    [1.070021995084707, 3.862865631912896, 2.522782945748472],\n",
       "    [1.223344427268157, 4.840146507484253, 7.717419236085427],\n",
       "    [4.962459427268158, 2.556063492515749, 5.051225763914573],\n",
       "    [3.2921393498498506, 6.518648667098501, 2.8685860295364902],\n",
       "    [2.5157705727318445, 1.1420415074842525, 0.7950107639145703],\n",
       "    [0.44697565015014723, 2.820543667098502, 5.643843970463512],\n",
       "    [4.186090650150149, 4.575666332901499, 7.1248010295364885],\n",
       "    [7.031254349849851, 0.877561332901501, 1.3876289704635159],\n",
       "    [6.254885572731842, 6.254168492515747, 3.4612042360854325],\n",
       "    [2.9682584465308683, 1.24542850419495, 7.898191783485632],\n",
       "    [2.7240973759195524, 4.279097757928767, 7.686995733546155],\n",
       "    [6.898621211425295, 2.343884244360412, 1.728059148372158],\n",
       "    [0.5796087885747035, 1.3542207556395878, 5.984274148372157],\n",
       "    [6.463212375919557, 3.117112242071227, 5.081649266453845],\n",
       "    [6.379128123413688, 5.004678240748472, 2.6269920811820766],\n",
       "    [4.509971553469127, 2.4526764958050538, 3.64197678348563],\n",
       "    [3.3079190996656895, 7.313895844591083, 1.4735153610734135],\n",
       "    [4.838216876586312, 1.3065732407484787, 5.885437918817927],\n",
       "    [4.3187237885747045, 6.041989244360412, 6.784370851627843],\n",
       "    [6.0575539645135725, 0.28091774608361497, 0.4170811604602362],\n",
       "    [4.170310900334311, 3.7804191554089175, 5.729730361073412],\n",
       "    [5.159791035486427, 3.979022746083619, 8.095348839539763],\n",
       "    [0.43119590033431193, 3.615790844591081, 7.038914638926588],\n",
       "    [7.047034099665689, 0.08231415540891812, 2.7826996389265872],\n",
       "    [1.0150176240804456, 0.5809927579287693, 0.8254342664538402],\n",
       "    [0.7708565534691306, 4.943533504194947, 0.6142382165143687],\n",
       "    [1.0991018765863103, 6.089636759251528, 6.883207081182073],\n",
       "    [1.4206760354864354, 3.417187253916384, 4.673296160460237],\n",
       "    [2.640013123413693, 2.39153175925152, 1.6292229188179235],\n",
       "    [2.318438964513566, 7.1152922539163805, 3.839133839539763],\n",
       "    [6.707373446530873, 6.150781495805053, 4.870453216514369],\n",
       "    [3.159506211425295, 5.052325755639588, 2.528155851627842],\n",
       "    [4.754132624080443, 6.815217242071233, 3.4307807335461598]],\n",
       "   'elements': ['Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.47823, 7.39621, 8.51243],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.77417,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '8070',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97429.xml target='_blank' >JVASP-97429</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '19',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.814,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-557614',\n",
       "  'search': '-Cd-O-P'},\n",
       " {'jid': 'JVASP-89958',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'PrMgAg',\n",
       "  'formation_energy_peratom': -0.285,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -4.3099032044370915],\n",
       "    [-3.906186372517954, -6.76571214874873, 0.0],\n",
       "    [-3.906453586774133, 6.765866301127668, 0.0]],\n",
       "   'coords': [[-2.285151512856987, -3.9579929399366516, -2.15495],\n",
       "    [-3.2420932157657134, 0.0001489447646522243, -2.15495],\n",
       "    [-2.285281862228408, 3.9582004253028584, -2.15495],\n",
       "    [-0.9375854341840313, -1.6239433176339824, 0.0],\n",
       "    [-5.937294417954739, 0.00018202756041209734, 0.0],\n",
       "    [-4.843841658842658, -5.141600801699261, 0.0],\n",
       "    [-3.9063000575099265, 2.255440178580147, 0.0],\n",
       "    [-3.906220527817996, -2.255073346592755, 0.0],\n",
       "    [5.321235043402389e-05, 9.21663645346e-05, -2.15495]],\n",
       "   'elements': ['Pr', 'Pr', 'Pr', 'Mg', 'Mg', 'Mg', 'Ag', 'Ag', 'Ag'],\n",
       "   'abc': [4.3099, 7.812372, 7.81264],\n",
       "   'angles': [119.9989, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -0.53806,\n",
       "  'epsx': 182.099,\n",
       "  'epsy': 182.0947,\n",
       "  'epsz': 142.6676,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89958.xml target='_blank' >JVASP-89958</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 5.971,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079756',\n",
       "  'search': '-Ag-Mg-Pr'},\n",
       " {'jid': 'JVASP-37300',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'SrCaO3',\n",
       "  'formation_energy_peratom': -2.02424,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.346773250344133, -0.0, -0.0],\n",
       "    [0.0, 4.346773250344133, -0.0],\n",
       "    [0.0, 0.0, 4.346773250344133]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.173385, 2.173385, 2.173385],\n",
       "    [2.173385, 2.173385, 0.0],\n",
       "    [2.173385, 0.0, 2.173385],\n",
       "    [0.0, 2.173385, 2.173385]],\n",
       "   'elements': ['Sr', 'Ca', 'O', 'O', 'O'],\n",
       "   'abc': [4.34677, 4.34677, 4.34677],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 0.008,\n",
       "  'elastic_tensor': [[159.3, 20.5, 20.5, 0.0, 0.0, 0.0],\n",
       "   [20.5, 159.3, 20.5, 0.0, -0.0, 0.0],\n",
       "   [20.5, 20.5, 159.3, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 3.5, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 3.5, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 3.5]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 0.4225,\n",
       "  'maxdiff_bz': 0.4225,\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -3.68294,\n",
       "  'epsx': 67.2147,\n",
       "  'epsy': 67.2147,\n",
       "  'epsz': 67.2147,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-123.92, -120.04, 0.02, 0.02, 0.02, 182.32, 604.68],\n",
       "  'magmom_outcar': 1.691,\n",
       "  'max_efg': 0.709,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -33.48,\n",
       "  'p-Seebeck': -32.58,\n",
       "  'n-powerfact': 1161.91,\n",
       "  'p-powerfact': 1086.57,\n",
       "  'ncond': 1036859.3000000002,\n",
       "  'pcond': 1023639.4,\n",
       "  'nkappa': 1828805200000000.2,\n",
       "  'pkappa': 1836742800000000.0,\n",
       "  'ehull': 0.5792,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Sr',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['Ca',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '0.355',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.355',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.709']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37300.xml target='_blank' >JVASP-37300</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.552,\n",
       "  'poisson': 0.38,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37300.zip,https://ndownloader.figshare.com/files/23071982',\n",
       "   'OPT-LOPTICS,JVASP-37300.zip,https://ndownloader.figshare.com/files/24287267',\n",
       "   'OPT-Bandst,JVASP-37300.zip,https://ndownloader.figshare.com/files/23908541',\n",
       "   'DFT-SCF,JVASP-37300.zip,https://ndownloader.figshare.com/files/23351114'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 66.77,\n",
       "  'shear_modulus_gv': 29.86,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-978842',\n",
       "  'search': '-Ca-O-Sr'},\n",
       " {'jid': 'JVASP-38181',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'KInO3',\n",
       "  'formation_energy_peratom': -1.04267,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.270260787716899, 0.0, -0.0],\n",
       "    [-0.0, 4.270260787716899, -0.0],\n",
       "    [-0.0, 0.0, 4.270260787716899]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.13513, 2.13513, 2.13513],\n",
       "    [2.13513, 0.0, 2.13513],\n",
       "    [2.13513, 2.13513, 0.0],\n",
       "    [0.0, 2.13513, 2.13513]],\n",
       "   'elements': ['K', 'In', 'O', 'O', 'O'],\n",
       "   'abc': [4.27026, 4.27026, 4.27026],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.999,\n",
       "  'spillage': 0.003,\n",
       "  'elastic_tensor': [[160.8, 35.0, 35.0, 0.0, 0.0, 0.0],\n",
       "   [35.0, 160.8, 35.0, -0.0, 0.0, -0.0],\n",
       "   [35.0, 35.0, 160.8, 0.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 15.3, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 15.3, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 0.0, 15.3]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 0.6894,\n",
       "  'maxdiff_bz': 0.6816,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -2.59011,\n",
       "  'epsx': 68.0965,\n",
       "  'epsy': 68.0965,\n",
       "  'epsz': 68.0965,\n",
       "  'mepsx': 156.3953,\n",
       "  'mepsy': 156.2486,\n",
       "  'mepsz': 156.2588,\n",
       "  'modes': [-0.08, -0.08, -0.08, 122.7, 128.51, 152.63, 561.86],\n",
       "  'magmom_outcar': 1.662,\n",
       "  'max_efg': 54.41,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -2.63,\n",
       "  'p-Seebeck': -3.15,\n",
       "  'n-powerfact': 10.2,\n",
       "  'p-powerfact': 14.550000000000002,\n",
       "  'ncond': 1470618.8,\n",
       "  'pcond': 1469719.7,\n",
       "  'nkappa': 1861074300000000.0,\n",
       "  'pkappa': 1860382900000000.2,\n",
       "  'ehull': 0.4063,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['K',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['In',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-27.205',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '54.41',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-27.205']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38181.xml target='_blank' >JVASP-38181</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.306,\n",
       "  'poisson': 0.34,\n",
       "  'raw_files': ['FD-ELAST,JVASP-38181.zip,https://ndownloader.figshare.com/files/23075024',\n",
       "   'OPT-LOPTICS,JVASP-38181.zip,https://ndownloader.figshare.com/files/24295541',\n",
       "   'OPT-Bandst,JVASP-38181.zip,https://ndownloader.figshare.com/files/23883680',\n",
       "   'TBMBJ,JVASP-38181.zip,https://ndownloader.figshare.com/files/23663264',\n",
       "   'DFT-SCF,JVASP-38181.zip,https://ndownloader.figshare.com/files/23358845'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 76.93,\n",
       "  'shear_modulus_gv': 34.34,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-974734',\n",
       "  'search': '-In-K-O'},\n",
       " {'jid': 'JVASP-1198',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'ZnTe',\n",
       "  'formation_energy_peratom': -0.45889,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.057,\n",
       "  'atoms': {'lattice_mat': [[3.774536153388946,\n",
       "     1.896638e-09,\n",
       "     2.1792292397647874],\n",
       "    [1.2581783873848023, 3.558666821438028, 2.1792292397647874],\n",
       "    [1.9635443e-09, 1.3884356e-09, 4.358459472727658]],\n",
       "   'coords': [[0.0, 0.0, 0.0], [1.25818, 0.8896675, 2.17923]],\n",
       "   'elements': ['Zn', 'Te'],\n",
       "   'abc': [4.358463, 4.358462, 4.35846],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 18.02,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[64.0, 36.0, 36.0, 0.0, 0.0, 0.0],\n",
       "   [36.0, 64.0, 36.0, 0.0, 0.0, 0.0],\n",
       "   [36.0, 36.0, 64.0, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 29.5, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 29.5, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 29.5]],\n",
       "  'effective_masses_300K': {'p': [0.66, 0.66, 0.66], 'n': [0.1, 0.1, 0.1]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.01553,\n",
       "  'epsx': 9.7014,\n",
       "  'epsy': 9.7014,\n",
       "  'epsz': 9.7014,\n",
       "  'mepsx': 6.8596,\n",
       "  'mepsy': 6.8596,\n",
       "  'mepsz': 6.8597,\n",
       "  'modes': [-0.3, 170.41],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.005,\n",
       "  'avg_elec_mass': 0.10000000000000002,\n",
       "  'avg_hole_mass': 0.66,\n",
       "  'icsd': '41984,43713,31843,162756,653196,52513,653193,653194,653195,67792,653198,653199,77072,77073,77074,77075,653205,603959,104196',\n",
       "  'dfpt_piezo_max_eij': 0.68323,\n",
       "  'dfpt_piezo_max_dij': 23.16033898305085,\n",
       "  'dfpt_piezo_max_dielectric': 12.73181103,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 9.69017137,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 3.04163966,\n",
       "  'max_ir_mode': 0.42,\n",
       "  'min_ir_mode': 0.42,\n",
       "  'n-Seebeck': -50.48,\n",
       "  'p-Seebeck': 267.69,\n",
       "  'n-powerfact': 367.08,\n",
       "  'p-powerfact': 3383.6633333333334,\n",
       "  'ncond': 144036.47,\n",
       "  'pcond': 47218.916666666664,\n",
       "  'nkappa': 274857623333333.34,\n",
       "  'pkappa': 259269900000000.0,\n",
       "  'ehull': 0.0099,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Zn',\n",
       "    'a',\n",
       "    '0.002',\n",
       "    '-0.001',\n",
       "    '-0.005',\n",
       "    '-0.001',\n",
       "    '0.003',\n",
       "    '-0.003',\n",
       "    '-0.005',\n",
       "    '-0.003',\n",
       "    '-0.005'],\n",
       "   ['Te',\n",
       "    'd',\n",
       "    '0.0',\n",
       "    '0.001',\n",
       "    '0.001',\n",
       "    '0.001',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.001',\n",
       "    '0.0',\n",
       "    '0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1198.xml target='_blank' >JVASP-1198</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.474,\n",
       "  'poisson': 0.29,\n",
       "  'raw_files': ['FD-ELAST,JVASP-1198.zip,https://ndownloader.figshare.com/files/22975697',\n",
       "   'DFPT,JVASP-1198.zip,https://ndownloader.figshare.com/files/22941965',\n",
       "   'OPT-LOPTICS,JVASP-1198.zip,https://ndownloader.figshare.com/files/24036173',\n",
       "   'OPT-Bandst,JVASP-1198.zip,https://ndownloader.figshare.com/files/23713679',\n",
       "   'TBMBJ,JVASP-1198.zip,https://ndownloader.figshare.com/files/23572364',\n",
       "   'DFT-SCF,JVASP-1198.zip,https://ndownloader.figshare.com/files/23127533'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 45.33,\n",
       "  'shear_modulus_gv': 23.3,\n",
       "  'mbj_bandgap': 2.233,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-2176',\n",
       "  'search': '-Te-Zn'},\n",
       " {'jid': 'JVASP-38289',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RbSrO3',\n",
       "  'formation_energy_peratom': -1.14494,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.79061403810993, 0.0, -0.0],\n",
       "    [-0.0, 4.79061403810993, 0.0],\n",
       "    [0.0, 0.0, 4.79061403810993]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.395305, 2.395305, 2.395305],\n",
       "    [2.395305, 2.395305, 0.0],\n",
       "    [2.395305, 0.0, 2.395305],\n",
       "    [0.0, 2.395305, 2.395305]],\n",
       "   'elements': ['Rb', 'Sr', 'O', 'O', 'O'],\n",
       "   'abc': [4.79061, 4.79061, 4.79061],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 0.331,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 0.6637,\n",
       "  'maxdiff_bz': 0.7033,\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -2.67064,\n",
       "  'epsx': 85.6864,\n",
       "  'epsy': 85.6864,\n",
       "  'epsz': 85.6864,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.438,\n",
       "  'max_efg': 26.702,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 46.54,\n",
       "  'p-Seebeck': 46.48,\n",
       "  'n-powerfact': 1813.3,\n",
       "  'p-powerfact': 1835.97,\n",
       "  'ncond': 837037.68,\n",
       "  'pcond': 849778.5299999999,\n",
       "  'nkappa': 1442634699999999.8,\n",
       "  'pkappa': 1439053199999999.8,\n",
       "  'ehull': 0.6668,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['Sr',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '13.351',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '13.351',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-26.702']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38289.xml target='_blank' >JVASP-38289</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.339,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38289.zip,https://ndownloader.figshare.com/files/24296585',\n",
       "   'OPT-Bandst,JVASP-38289.zip,https://ndownloader.figshare.com/files/23884580',\n",
       "   'DFT-SCF,JVASP-38289.zip,https://ndownloader.figshare.com/files/23361329'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-975200',\n",
       "  'search': '-O-Rb-Sr'},\n",
       " {'jid': 'JVASP-37387',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'Th3U',\n",
       "  'formation_energy_peratom': 0.25005,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.954956352894073, -0.0, -0.0],\n",
       "    [-0.0, 4.954956352894073, -0.0],\n",
       "    [0.0, 0.0, 4.954956352894073]],\n",
       "   'coords': [[0.0, 2.47748, 2.47748],\n",
       "    [2.47748, 0.0, 2.47748],\n",
       "    [2.47748, 2.47748, 0.0],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Th', 'Th', 'Th', 'U'],\n",
       "   'abc': [4.95496, 4.95496, 4.95496],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.336,\n",
       "  'spillage': 2.582,\n",
       "  'elastic_tensor': [[84.9, 48.6, 48.6, 0.0, 0.0, 0.0],\n",
       "   [48.6, 84.9, 48.6, -0.0, 0.0, 0.0],\n",
       "   [48.6, 48.6, 84.9, 0.0, 0.0, -0.0],\n",
       "   [0.0, -0.0, 0.0, 56.8, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 56.8, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 0.0, 56.8]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.10892,\n",
       "  'epsx': 386.6839,\n",
       "  'epsy': 386.6839,\n",
       "  'epsz': 386.6839,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [0.01, 0.01, 71.5, 78.73, 120.42],\n",
       "  'magmom_outcar': -2.12,\n",
       "  'max_efg': 1.708,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -5.650000000000001,\n",
       "  'p-Seebeck': -4.95,\n",
       "  'n-powerfact': 78.34,\n",
       "  'p-powerfact': 59.99,\n",
       "  'ncond': 2453616.5,\n",
       "  'pcond': 2453193.4,\n",
       "  'nkappa': 4597530600000000.0,\n",
       "  'pkappa': 4582916400000000.0,\n",
       "  'ehull': 0.25,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Th',\n",
       "    'c',\n",
       "    '-1.708',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.854',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.854'],\n",
       "   ['U',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37387.xml target='_blank' >JVASP-37387</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 12.751,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37387.zip,https://ndownloader.figshare.com/files/23072606',\n",
       "   'OPT-LOPTICS,JVASP-37387.zip,https://ndownloader.figshare.com/files/24288173',\n",
       "   'OPT-Bandst,JVASP-37387.zip,https://ndownloader.figshare.com/files/23909291',\n",
       "   'DFT-SCF,JVASP-37387.zip,https://ndownloader.figshare.com/files/23351654'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 60.7,\n",
       "  'shear_modulus_gv': 41.34,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-979114',\n",
       "  'search': '-Th-U'},\n",
       " {'jid': 'JVASP-38327',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RbCaO3',\n",
       "  'formation_energy_peratom': -1.29606,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.567429244803991, -0.0, -0.0],\n",
       "    [-0.0, 4.567429244803991, 0.0],\n",
       "    [-0.0, 0.0, 4.567429244803991]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.283715, 2.283715, 2.283715],\n",
       "    [2.283715, 2.283715, 0.0],\n",
       "    [2.283715, 0.0, 2.283715],\n",
       "    [0.0, 2.283715, 2.283715]],\n",
       "   'elements': ['Rb', 'Ca', 'O', 'O', 'O'],\n",
       "   'abc': [4.56743, 4.56743, 4.56743],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 0.004,\n",
       "  'elastic_tensor': [[103.2, 14.0, 14.0, 0.0, -0.0, -0.0],\n",
       "   [14.0, 103.2, 14.0, -0.0, 0.0, 0.0],\n",
       "   [14.0, 14.0, 103.2, 0.0, 0.0, -0.0],\n",
       "   [0.0, -0.0, 0.0, 0.4, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 0.4, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 0.0, 0.4]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 0.6132,\n",
       "  'maxdiff_bz': 0.7477,\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -2.85603,\n",
       "  'epsx': 85.4164,\n",
       "  'epsy': 85.4164,\n",
       "  'epsz': 85.4164,\n",
       "  'mepsx': 100.6492,\n",
       "  'mepsy': 100.6075,\n",
       "  'mepsz': 100.691,\n",
       "  'modes': [-0.19, -0.19, 63.76, 80.49, 120.46, 455.79],\n",
       "  'magmom_outcar': 2.424,\n",
       "  'max_efg': 92.365,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 13.07,\n",
       "  'p-Seebeck': 14.229999999999999,\n",
       "  'n-powerfact': 114.34999999999998,\n",
       "  'p-powerfact': 136.04,\n",
       "  'ncond': 669715.73,\n",
       "  'pcond': 672271.46,\n",
       "  'nkappa': 1156292599999999.8,\n",
       "  'pkappa': 1164599599999999.8,\n",
       "  'ehull': 0.6147,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['Ca',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '46.183',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '46.183',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-92.365']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38327.xml target='_blank' >JVASP-38327</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.024,\n",
       "  'poisson': 0.4,\n",
       "  'raw_files': ['FD-ELAST,JVASP-38327.zip,https://ndownloader.figshare.com/files/23075354',\n",
       "   'OPT-LOPTICS,JVASP-38327.zip,https://ndownloader.figshare.com/files/24296960',\n",
       "   'OPT-Bandst,JVASP-38327.zip,https://ndownloader.figshare.com/files/23884874',\n",
       "   'TBMBJ,JVASP-38327.zip,https://ndownloader.figshare.com/files/23663678',\n",
       "   'DFT-SCF,JVASP-38327.zip,https://ndownloader.figshare.com/files/23361710'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 43.73,\n",
       "  'shear_modulus_gv': 18.08,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-975382',\n",
       "  'search': '-Ca-O-Rb'},\n",
       " {'jid': 'JVASP-48092',\n",
       "  'spg_number': '58',\n",
       "  'spg_symbol': 'Pnnm',\n",
       "  'formula': 'Mn3O4F2',\n",
       "  'formation_energy_peratom': -2.01166,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.602751063085772, -8.42087939125e-05],\n",
       "    [2.98083494609298, 0.0, 0.0],\n",
       "    [0.0, -0.0005627232630039, -13.875223933631823]],\n",
       "   'coords': [[0.0, 0.3552177543642555, -11.456780031579862],\n",
       "    [0.0, -0.00028, -6.93761],\n",
       "    [0.0, 4.246972245635743, -2.4185199684201364],\n",
       "    [1.490415, 2.656665206861778, -9.35603875049157],\n",
       "    [1.490415, 1.9455247931382216, -4.519261249508431],\n",
       "    [1.490415, 2.301375, -4e-05],\n",
       "    [1.490415, 0.812795038959418, -6.018483966094499],\n",
       "    [1.490415, 1.1993782315868138, -10.653863191685208],\n",
       "    [0.0, 1.487827529231829, -12.956064237693711],\n",
       "    [0.0, 1.1014282263939996, -3.716328498664045],\n",
       "    [0.0, 3.5007617736060013, -10.158971501335953],\n",
       "    [1.490415, 3.402811768413187, -3.221436808314797],\n",
       "    [1.490415, 3.7893949610405837, -7.856816033905505],\n",
       "    [0.0, 3.1143624707681705, -0.9192357623062886],\n",
       "    [0.0, 1.6078360408342065, -8.425810170189449],\n",
       "    [1.490415, 3.9090843403642386, -12.387027238187954],\n",
       "    [0.0, 2.9943539591657937, -5.449489829810556],\n",
       "    [1.490415, 0.6931056596357617, -1.4882727618120486]],\n",
       "   'elements': ['Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.60275, 2.98083, 13.87522],\n",
       "   'angles': [90.0, 90.0013, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -5.27359,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 21.176,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 16.39666666666667,\n",
       "  'p-Seebeck': 16.256666666666664,\n",
       "  'n-powerfact': 233.34333333333333,\n",
       "  'p-powerfact': 265.8,\n",
       "  'ncond': 446552.05666666664,\n",
       "  'pcond': 441955.08,\n",
       "  'nkappa': 585500400000000.0,\n",
       "  'pkappa': 579930703333333.2,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48092.xml target='_blank' >JVASP-48092</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '58',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.655,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-48092.zip,https://ndownloader.figshare.com/files/23430320'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763274',\n",
       "  'search': '-F-Mn-O'},\n",
       " {'jid': 'JVASP-47532',\n",
       "  'spg_number': '10',\n",
       "  'spg_symbol': 'P2/m',\n",
       "  'formula': 'Mn2FeO3',\n",
       "  'formation_energy_peratom': -1.20979,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.343985475329381, -0.0026735297931084],\n",
       "    [3.0782514448220177, 0.0, 0.0],\n",
       "    [0.0, -0.019074297927879, -7.531176840807684]],\n",
       "   'coords': [[0.0, 3.5702536919181416, -2.54519332118918],\n",
       "    [0.0, 1.754666308081858, -4.988656678810819],\n",
       "    [1.539125, 2.671995, -0.001335],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.539125, 0.8741111575874448, -2.523751904558823],\n",
       "    [1.539125, 4.450808842412556, -5.010098095441178],\n",
       "    [0.0, 1.7715136364753774, -1.2812345730664785],\n",
       "    [1.539125, 4.448450726222914, -1.2631701285869719],\n",
       "    [1.539125, 0.8764692737770852, -6.270679871413027],\n",
       "    [1.539125, 2.66246, -3.766925],\n",
       "    [0.0, -0.009535, -3.76559],\n",
       "    [0.0, 3.553406363524623, -6.25261542693352]],\n",
       "   'elements': ['Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.343991, 3.07825, 7.531204],\n",
       "   'angles': [90.0, 90.1165, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -5.4555,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 24.959,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 14.43,\n",
       "  'p-Seebeck': 14.503333333333332,\n",
       "  'n-powerfact': 213.13666666666666,\n",
       "  'p-powerfact': 215.51,\n",
       "  'ncond': 812211.1566666666,\n",
       "  'pcond': 814241.5033333333,\n",
       "  'nkappa': 1235839500000000.0,\n",
       "  'pkappa': 1239092300000000.2,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-47532.xml target='_blank' >JVASP-47532</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '10',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.729,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-47532.zip,https://ndownloader.figshare.com/files/24824537',\n",
       "   'OPT-Bandst,JVASP-47532.zip,https://ndownloader.figshare.com/files/23940920',\n",
       "   'DFT-SCF,JVASP-47532.zip,https://ndownloader.figshare.com/files/23428976'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-761563',\n",
       "  'search': '-Fe-Mn-O'},\n",
       " {'jid': 'JVASP-29105',\n",
       "  'spg_number': '156',\n",
       "  'spg_symbol': 'P3m1',\n",
       "  'formula': 'Te8Mo3W',\n",
       "  'formation_energy_peratom': -0.1686,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.866,\n",
       "  'atoms': {'lattice_mat': [[3.56835900454934,\n",
       "     1.51398525e-08,\n",
       "     2.005421826e-06],\n",
       "    [-1.7841795015923003, 3.0903319806430267, -1.94734719154e-05],\n",
       "    [2.05387692812e-05, -0.0002500853908195, 37.997657473902805]],\n",
       "   'coords': [[1.0111636216276265e-05, 2.0602608145975636, 12.527315298594784],\n",
       "    [-6.157379151874015e-06, 2.0601412850709355, 26.78115930724919],\n",
       "    [1.7841942047025814, 1.0299612405413874, 1.7823577699697206],\n",
       "    [1.7842063161718673, 1.0299724068309128, 16.022732139118126],\n",
       "    [1.7841839021226735, 1.0299910265918089, 5.404556893952288],\n",
       "    [1.784197438363982, 1.0299260553667389, 19.646659410063407],\n",
       "    [1.7732806027868123e-05, 2.060106547744837, 8.903123473035507],\n",
       "    [-2.200106285620312e-05, 2.0602051021313463, 23.14656315710196],\n",
       "    [9.081375299716275e-06, 2.0601032563138135, 3.591675117146193],\n",
       "    [2.1619989728121285e-05, 2.0600766657167124, 17.834821673202953],\n",
       "    [1.7841943742784818, 1.0300562972356724, 10.715214968391956],\n",
       "    [1.7841653361351204, 1.0300490245282776, 24.96557432187406]],\n",
       "   'elements': ['Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'W'],\n",
       "   'abc': [3.56836, 3.568394, 37.99766],\n",
       "   'angles': [90.0007, 90.0, 119.9997],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 5.84,\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.79943,\n",
       "  'epsx': 15.5269,\n",
       "  'epsy': 15.5272,\n",
       "  'epsz': 9.3535,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.38843,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 16.171079419999998,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 15.04332079,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 1.12775863,\n",
       "  'max_ir_mode': 0.15,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0583,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-29105.xml target='_blank' >JVASP-29105</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '156',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.915,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-29105.zip,https://ndownloader.figshare.com/files/22951409',\n",
       "   'OPT-LOPTICS,JVASP-29105.zip,https://ndownloader.figshare.com/files/24282098',\n",
       "   'OPT-Bandst,JVASP-29105.zip,https://ndownloader.figshare.com/files/23869628',\n",
       "   'TBMBJ,JVASP-29105.zip,https://ndownloader.figshare.com/files/23627435',\n",
       "   'DFT-SCF,JVASP-29105.zip,https://ndownloader.figshare.com/files/23314661'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1030331',\n",
       "  'search': '-Mo-Te-W'},\n",
       " {'jid': 'JVASP-64586',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CdSn',\n",
       "  'formation_energy_peratom': 0.17204,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.0337193176756, 5.0337193176756],\n",
       "    [5.0337193176756, -0.0, 5.0337193176756],\n",
       "    [5.0337193176756, 5.0337193176756, -0.0]],\n",
       "   'coords': [[6.302321961091691, 3.7651230726282607, 3.7651230726282607],\n",
       "    [6.302321961091691, 6.302321961091691, 6.302321961091691],\n",
       "    [3.7651230726282607, 6.302321961091691, 3.7651230726282607],\n",
       "    [3.7651230726282607, 3.7651230726282607, 6.302321961091691],\n",
       "    [2.51686, 2.51686, 2.51686],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Cd', 'Sn'],\n",
       "   'abc': [7.118755, 7.118755, 7.118755],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.71763,\n",
       "  'epsx': 141.8188,\n",
       "  'epsy': 141.8188,\n",
       "  'epsz': 141.8188,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6587,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64586.xml target='_blank' >JVASP-64586</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.08,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64586.zip,https://ndownloader.figshare.com/files/24862688',\n",
       "   'OPT-Bandst,JVASP-64586.zip,https://ndownloader.figshare.com/files/23974346',\n",
       "   'DFT-SCF,JVASP-64586.zip,https://ndownloader.figshare.com/files/23474177'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-a00b84c3567a0a88',\n",
       "  'search': '-Ba-Cd-Sn'},\n",
       " {'jid': 'JVASP-22557',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'CrCuO2',\n",
       "  'formation_energy_peratom': -1.39347,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.8766732398486288,\n",
       "     0.1393419828339645,\n",
       "     5.610587509106604],\n",
       "    [1.463730065021692, 2.4803546806049446, 5.610587490572956],\n",
       "    [0.2308658127781436, 0.1393420178663743, 6.300844933163248]],\n",
       "   'coords': [[2.2856364637299964, 1.3795174803499937, 8.761015610589986],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.101388007097218, 2.475423821761354, 15.720916326349025],\n",
       "    [0.469883174972777, 0.28360369788865136, 1.801097372810945]],\n",
       "   'elements': ['Cr', 'Cu', 'O', 'O'],\n",
       "   'abc': [6.306613, 6.306613, 6.306608],\n",
       "   'angles': [25.0406, 25.0405, 25.0406],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[264.8, 77.6, 134.4, 0.0, 8.6, 0.0],\n",
       "   [77.6, 264.8, 134.4, 0.0, -8.6, 0.0],\n",
       "   [134.4, 134.4, 575.5, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 93.6, -0.0, 8.6],\n",
       "   [8.6, -8.6, -0.0, -0.0, 43.6, -0.0],\n",
       "   [0.0, 0.0, 0.0, 8.6, -0.0, 43.6]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -4.45038,\n",
       "  'epsx': 101.6186,\n",
       "  'epsy': 104.749,\n",
       "  'epsz': 34.192,\n",
       "  'mepsx': 162.5508,\n",
       "  'mepsy': 168.3445,\n",
       "  'mepsz': 37.9182,\n",
       "  'modes': [-0.32,\n",
       "   -0.31,\n",
       "   -0.01,\n",
       "   47.62,\n",
       "   47.62,\n",
       "   107.63,\n",
       "   107.63,\n",
       "   129.15,\n",
       "   129.15,\n",
       "   170.8,\n",
       "   311.81,\n",
       "   373.73,\n",
       "   405.78,\n",
       "   405.78,\n",
       "   415.63,\n",
       "   415.63,\n",
       "   497.32,\n",
       "   497.32,\n",
       "   504.95,\n",
       "   504.95,\n",
       "   640.93,\n",
       "   662.72,\n",
       "   703.35,\n",
       "   718.66],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 40.632,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '157800,402290,26676,163253,163254,163255',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 25.626666666666665,\n",
       "  'p-Seebeck': 25.273333333333337,\n",
       "  'n-powerfact': 796.2966666666667,\n",
       "  'p-powerfact': 780.6933333333333,\n",
       "  'ncond': 2337262.5933333333,\n",
       "  'pcond': 2347524.8733333335,\n",
       "  'nkappa': 3277282200000000.0,\n",
       "  'pkappa': 3291060433333333.5,\n",
       "  'ehull': 0.1899,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['O',\n",
       "    'c',\n",
       "    '-16.946',\n",
       "    '2.35',\n",
       "    '14.925',\n",
       "    '2.35',\n",
       "    '-19.422',\n",
       "    '9.008',\n",
       "    '14.925',\n",
       "    '9.008',\n",
       "    '36.368'],\n",
       "   ['Cr',\n",
       "    'b',\n",
       "    '11.434',\n",
       "    '-1.586',\n",
       "    '-10.069',\n",
       "    '-1.586',\n",
       "    '13.102',\n",
       "    '-6.073',\n",
       "    '-10.069',\n",
       "    '-6.073',\n",
       "    '-24.537'],\n",
       "   ['Cu',\n",
       "    'a',\n",
       "    '18.935',\n",
       "    '-2.627',\n",
       "    '-16.674',\n",
       "    '-2.627',\n",
       "    '21.697',\n",
       "    '-10.055',\n",
       "    '-16.674',\n",
       "    '-10.055',\n",
       "    '-40.632']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22557.xml target='_blank' >JVASP-22557</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 6.197,\n",
       "  'poisson': 0.32,\n",
       "  'raw_files': ['FD-ELAST,JVASP-22557.zip,https://ndownloader.figshare.com/files/23038196',\n",
       "   'OPT-LOPTICS,JVASP-22557.zip,https://ndownloader.figshare.com/files/24279314',\n",
       "   'OPT-Bandst,JVASP-22557.zip,https://ndownloader.figshare.com/files/23836979',\n",
       "   'TBMBJ,JVASP-22557.zip,https://ndownloader.figshare.com/files/23620403',\n",
       "   'DFT-SCF,JVASP-22557.zip,https://ndownloader.figshare.com/files/23286170'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 199.77,\n",
       "  'shear_modulus_gv': 86.74,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-510625',\n",
       "  'search': '-Cr-Cu-O'},\n",
       " {'jid': 'JVASP-39275',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'FeAu3',\n",
       "  'formation_energy_peratom': 0.16809,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.9226728371e-05,\n",
       "     3.2253844130275993,\n",
       "     3.2253794942753053],\n",
       "    [3.225377526780217, 4.41455235448e-05, 3.225374575512249],\n",
       "    [3.225381461774588, 3.225383429258913, 4.02104878803e-05]],\n",
       "   'coords': [[4.838109034607292, 4.8381122599473265, 4.838107985268281],\n",
       "    [3.2254191749418335, 3.225419174941671, 6.450745949608167],\n",
       "    [3.225401005923721, 3.2254010059238705, 3.2253927805871268],\n",
       "    [1.6126972353271611, 1.6126940099871379, 1.6126947353264558]],\n",
       "   'elements': ['Fe', 'Au', 'Au', 'Au'],\n",
       "   'abc': [4.561376, 4.561369, 4.561376],\n",
       "   'angles': [59.9991, 59.9992, 59.9992],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.117,\n",
       "  'spillage': 0.315,\n",
       "  'elastic_tensor': [[124.5, 146.9, 146.9, 0.0, 0.0, -0.0],\n",
       "   [146.9, 124.5, 146.9, 0.0, 0.0, 0.0],\n",
       "   [146.9, 146.9, 124.5, -0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, 54.2, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, 54.2, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 0.0, 54.2]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 0.5038,\n",
       "  'maxdiff_bz': 0.6675,\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -1.40197,\n",
       "  'epsx': 140.4627,\n",
       "  'epsy': 140.4629,\n",
       "  'epsz': 140.4625,\n",
       "  'mepsx': 204.4388,\n",
       "  'mepsy': 204.4392,\n",
       "  'mepsz': 204.4379,\n",
       "  'modes': [-25.19,\n",
       "   -0.29,\n",
       "   -0.29,\n",
       "   81.07,\n",
       "   81.35,\n",
       "   90.57,\n",
       "   93.76,\n",
       "   104.37,\n",
       "   107.59,\n",
       "   118.32,\n",
       "   120.49,\n",
       "   138.46,\n",
       "   155.41],\n",
       "  'magmom_outcar': 3.105,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.169,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-39275.xml target='_blank' >JVASP-39275</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 16.004,\n",
       "  'poisson': 0.52,\n",
       "  'raw_files': ['FD-ELAST,JVASP-39275.zip,https://ndownloader.figshare.com/files/23051663',\n",
       "   'OPT-LOPTICS,JVASP-39275.zip,https://ndownloader.figshare.com/files/24300347',\n",
       "   'OPT-Bandst,JVASP-39275.zip,https://ndownloader.figshare.com/files/23913014',\n",
       "   'TBMBJ,JVASP-39275.zip,https://ndownloader.figshare.com/files/23665298',\n",
       "   'DFT-SCF,JVASP-39275.zip,https://ndownloader.figshare.com/files/23356571'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 139.43,\n",
       "  'shear_modulus_gv': 28.04,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-973557',\n",
       "  'search': '-Au-Fe'},\n",
       " {'jid': 'JVASP-97624',\n",
       "  'spg_number': '176',\n",
       "  'spg_symbol': 'P6_3/m',\n",
       "  'formula': 'Mg9Si5',\n",
       "  'formation_energy_peratom': -0.16668,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[7.146363737910984, 2.36372403e-08, -0.0],\n",
       "    [-3.573181888458444, 6.188932887437018, -0.0],\n",
       "    [0.0, 0.0, 12.28488747058481]],\n",
       "   'coords': [[-0.9763707886249802, 5.674316010070464, 7.1688279932512575],\n",
       "    [-1.3508888304101623, 5.74664043696776, 3.0712225],\n",
       "    [4.924068830410162, 0.4422895630322396, 9.2136675],\n",
       "    [4.301291630419222, 4.043224394762389, 9.2136675],\n",
       "    [2.0790004608293837, 4.4855139577946295, 3.0712225],\n",
       "    [1.8291066559673443, 4.197333996437553, 11.258507006748744],\n",
       "    [4.425915867342439, 3.6827200065079735, 5.116062006748746],\n",
       "    [4.549550788624981, 0.5146139899295369, 5.116062006748746],\n",
       "    [-0.9763707886249802, 5.674316010070464, 11.258507006748744],\n",
       "    [-0.8527358673424391, 2.5062099934920266, 11.258507006748744],\n",
       "    [1.7440733440326561, 1.9915960035624467, 5.116062006748746],\n",
       "    [1.7440733440326561, 1.9915960035624467, 1.0263829932512558],\n",
       "    [-0.8527358673424391, 2.5062099934920266, 7.1688279932512575],\n",
       "    [1.4941795391706139, 1.7034160422053704, 9.2136675],\n",
       "    [4.549550788624981, 0.5146139899295369, 1.0263829932512558],\n",
       "    [4.425915867342439, 3.6827200065079735, 1.0263829932512558],\n",
       "    [1.8291066559673443, 4.197333996437553, 7.1688279932512575],\n",
       "    [-0.7281116304192229, 2.14570560523761, 3.0712225],\n",
       "    [-3.573179965655176e-06, 4.12595539630998, 5.0708510375745375],\n",
       "    [3.5731835731799655, 2.06297460369002, 11.213296037574537],\n",
       "    [3.5731835731799655, 2.06297460369002, 7.214038962425464],\n",
       "    [-3.573179965655176e-06, 4.12595539630998, 1.0715939624254633],\n",
       "    [-3.573179965655176e-06, 4.12595539630998, 9.2136675],\n",
       "    [3.5731835731799655, 2.06297460369002, 3.0712225],\n",
       "    [0.0, 0.0, 1.254833750824756],\n",
       "    [0.0, 0.0, 7.397278750824758],\n",
       "    [0.0, 0.0, 11.030056249175242],\n",
       "    [0.0, 0.0, 4.887611249175245]],\n",
       "   'elements': ['Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si'],\n",
       "   'abc': [7.14636, 7.146361, 12.28489],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 5.84,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.92731,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 23.9087,\n",
       "  'mepsy': 23.9462,\n",
       "  'mepsz': 26.5642,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '157681,157682',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0394,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97624.xml target='_blank' >JVASP-97624</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '176',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 2.195,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.127,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-542854',\n",
       "  'search': '-Mg-Si'},\n",
       " {'jid': 'JVASP-14757',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Li',\n",
       "  'formation_energy_peratom': -0.00017,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.6250274350808125, -0.0, 1.5155603670441196],\n",
       "    [0.8750091450269374, 2.4748992702957904, 1.5155603670441196],\n",
       "    [0.0, 0.0, 3.031120734088239]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['Li'],\n",
       "   'abc': [3.031123, 3.031121, 3.03112],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[15.8, 12.8, 12.8, -0.0, -0.0, 0.0],\n",
       "   [12.8, 15.8, 12.8, 0.0, -0.0, 0.0],\n",
       "   [12.8, 12.8, 15.8, -0.0, -0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 10.4, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 10.4, 0.0],\n",
       "   [0.0, 0.0, -0.0, -0.0, 0.0, 10.4]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -0.92454,\n",
       "  'epsx': 1.6652,\n",
       "  'epsy': 1.6652,\n",
       "  'epsz': 1.6652,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [0.05, 0.05, 0.05, 242.74, 335.95],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '57408,109011,44763,76948,642110',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -2.62,\n",
       "  'p-Seebeck': -2.68,\n",
       "  'n-powerfact': 62.64000000000001,\n",
       "  'p-powerfact': 65.67,\n",
       "  'ncond': 9138319.9,\n",
       "  'pcond': 9125461.663333332,\n",
       "  'nkappa': 1.3300348333333328e+16,\n",
       "  'pkappa': 1.3280526333333328e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14757.xml target='_blank' >JVASP-14757</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 0.585,\n",
       "  'poisson': 0.34,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14757.zip,https://ndownloader.figshare.com/files/22990520',\n",
       "   'OPT-LOPTICS,JVASP-14757.zip,https://ndownloader.figshare.com/files/24248717',\n",
       "   'OPT-Bandst,JVASP-14757.zip,https://ndownloader.figshare.com/files/23786555',\n",
       "   'TBMBJ,JVASP-14757.zip,https://ndownloader.figshare.com/files/23609948',\n",
       "   'DFT-SCF,JVASP-14757.zip,https://ndownloader.figshare.com/files/23219663'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 13.8,\n",
       "  'shear_modulus_gv': 6.84,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-51',\n",
       "  'search': '-Li'},\n",
       " {'jid': 'JVASP-22671',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'NaCrO2',\n",
       "  'formation_energy_peratom': -1.8573,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.961168816330353,\n",
       "     0.1419269457956798,\n",
       "     4.883451821480326],\n",
       "    [1.472404496592293, 2.573068455102282, 4.8834517882565285],\n",
       "    [0.2317666570580235, 0.1419268568664085, 5.706392051455694]],\n",
       "   'coords': [[2.33267, 1.4284649999999999, 7.736644999999999],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.2327068545949988, 0.754876856695764, 4.0884545702693655],\n",
       "    [3.4326331454050014, 2.1020531433042366, 11.384835429730634]],\n",
       "   'elements': ['Na', 'Cr', 'O', 'O'],\n",
       "   'abc': [5.712859, 5.712857, 5.712858],\n",
       "   'angles': [28.8963, 28.8963, 28.8964],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[248.3, 67.5, 101.5, -0.0, -34.7, 0.0],\n",
       "   [67.5, 248.3, 101.5, 0.0, 34.7, -0.0],\n",
       "   [101.5, 101.5, 267.0, 0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 90.4, 0.0, -34.7],\n",
       "   [-34.7, 34.7, 0.0, 0.0, 90.3, -0.0],\n",
       "   [0.0, -0.0, -0.0, -34.7, -0.0, 90.3]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.81977,\n",
       "  'epsx': 93.5638,\n",
       "  'epsy': 98.3772,\n",
       "  'epsz': 16.5484,\n",
       "  'mepsx': 140.1933,\n",
       "  'mepsy': 147.6546,\n",
       "  'mepsz': 20.8437,\n",
       "  'modes': [-0.14,\n",
       "   -0.06,\n",
       "   -0.04,\n",
       "   82.85,\n",
       "   82.85,\n",
       "   143.51,\n",
       "   188.61,\n",
       "   188.61,\n",
       "   211.49,\n",
       "   211.49,\n",
       "   305.41,\n",
       "   335.47,\n",
       "   414.74,\n",
       "   414.74,\n",
       "   420.19,\n",
       "   420.19,\n",
       "   491.35,\n",
       "   491.35,\n",
       "   493.52,\n",
       "   493.52,\n",
       "   503.81,\n",
       "   570.97,\n",
       "   589.86,\n",
       "   648.58],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 17.103,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 1.4899999999999995,\n",
       "  'p-Seebeck': 1.0866666666666667,\n",
       "  'n-powerfact': 72.67666666666666,\n",
       "  'p-powerfact': 69.29333333333334,\n",
       "  'ncond': 1553397.4466666665,\n",
       "  'pcond': 1554532.373333333,\n",
       "  'nkappa': 2048517143333334.0,\n",
       "  'pkappa': 2052928406666666.8,\n",
       "  'ehull': 0.246,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Na',\n",
       "    'b',\n",
       "    '7.773',\n",
       "    '-1.52',\n",
       "    '-8.251',\n",
       "    '-1.52',\n",
       "    '9.33',\n",
       "    '-5.052',\n",
       "    '-8.251',\n",
       "    '-5.052',\n",
       "    '-17.103'],\n",
       "   ['Cr',\n",
       "    'a',\n",
       "    '-2.962',\n",
       "    '0.589',\n",
       "    '3.141',\n",
       "    '0.589',\n",
       "    '-3.547',\n",
       "    '1.925',\n",
       "    '3.141',\n",
       "    '1.925',\n",
       "    '6.509'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-0.91',\n",
       "    '0.179',\n",
       "    '0.966',\n",
       "    '0.179',\n",
       "    '-1.092',\n",
       "    '0.592',\n",
       "    '0.966',\n",
       "    '0.592',\n",
       "    '2.002']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22671.xml target='_blank' >JVASP-22671</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.614,\n",
       "  'poisson': 0.26,\n",
       "  'raw_files': ['FD-ELAST,JVASP-22671.zip,https://ndownloader.figshare.com/files/23038982',\n",
       "   'OPT-LOPTICS,JVASP-22671.zip,https://ndownloader.figshare.com/files/24279788',\n",
       "   'OPT-Bandst,JVASP-22671.zip,https://ndownloader.figshare.com/files/23838167',\n",
       "   'TBMBJ,JVASP-22671.zip,https://ndownloader.figshare.com/files/23621078',\n",
       "   'DFT-SCF,JVASP-22671.zip,https://ndownloader.figshare.com/files/23286674'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 144.96,\n",
       "  'shear_modulus_gv': 87.07,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-578614',\n",
       "  'search': '-Cr-Na-O'},\n",
       " {'jid': 'JVASP-22514',\n",
       "  'spg_number': '136',\n",
       "  'spg_symbol': 'P4_2/mnm',\n",
       "  'formula': 'CoF2',\n",
       "  'formation_energy_peratom': -1.57806,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.0904953027283715, 0.0, 0.0],\n",
       "    [0.0, 4.546383694292936, 0.0],\n",
       "    [0.0, -0.0, 4.546383694292936]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.54525, 2.27319, 2.27319],\n",
       "    [0.0, 1.3772695692783972, 1.3772695692783972],\n",
       "    [0.0, 3.1691104307216027, 3.1691104307216027],\n",
       "    [1.54525, 0.8959204307216023, 3.6504595692783974],\n",
       "    [1.54525, 3.6504595692783974, 0.8959204307216023]],\n",
       "   'elements': ['Co', 'Co', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [3.0905, 4.54638, 4.54638],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[153.8, 123.2, 122.4, -0.0, -0.0, -0.0],\n",
       "   [123.2, 153.8, 122.4, 0.0, 0.0, 0.0],\n",
       "   [122.4, 122.4, 227.8, -0.0, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 96.4, -0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, 37.9, 0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, 0.0, 37.9]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -2.90421,\n",
       "  'epsx': 48.2412,\n",
       "  'epsy': 62.8796,\n",
       "  'epsz': 62.8796,\n",
       "  'mepsx': 47.757,\n",
       "  'mepsy': 106.5028,\n",
       "  'mepsz': 108.2154,\n",
       "  'modes': [-0.09,\n",
       "   0.03,\n",
       "   0.03,\n",
       "   77.03,\n",
       "   196.14,\n",
       "   239.73,\n",
       "   255.61,\n",
       "   282.62,\n",
       "   292.3,\n",
       "   407.64,\n",
       "   412.48,\n",
       "   417.79,\n",
       "   453.74,\n",
       "   454.53],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 116.107,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '14144,98785,98786,53987,26604,9167,73460,280604',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 3.4499999999999993,\n",
       "  'p-Seebeck': 2.9133333333333336,\n",
       "  'n-powerfact': 92.83333333333333,\n",
       "  'p-powerfact': 81.09666666666668,\n",
       "  'ncond': 1530608.1333333335,\n",
       "  'pcond': 1531950.7666666666,\n",
       "  'nkappa': 1751636833333333.2,\n",
       "  'pkappa': 1749064666666667.0,\n",
       "  'ehull': 0.2276,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Co',\n",
       "    'a',\n",
       "    '-116.107',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '58.054',\n",
       "    '22.117',\n",
       "    '0.0',\n",
       "    '22.117',\n",
       "    '58.054'],\n",
       "   ['F',\n",
       "    'f',\n",
       "    '15.601',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-7.801',\n",
       "    '55.95',\n",
       "    '0.0',\n",
       "    '55.95',\n",
       "    '-7.801']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22514.xml target='_blank' >JVASP-22514</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '136',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.039,\n",
       "  'poisson': 0.37,\n",
       "  'raw_files': ['FD-ELAST,JVASP-22514.zip,https://ndownloader.figshare.com/files/23036273',\n",
       "   'OPT-LOPTICS,JVASP-22514.zip,https://ndownloader.figshare.com/files/24278990',\n",
       "   'OPT-Bandst,JVASP-22514.zip,https://ndownloader.figshare.com/files/23836559',\n",
       "   'TBMBJ,JVASP-22514.zip,https://ndownloader.figshare.com/files/23620064',\n",
       "   'DFT-SCF,JVASP-22514.zip,https://ndownloader.figshare.com/files/23285972'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 141.27,\n",
       "  'shear_modulus_gv': 45.6,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-556520',\n",
       "  'search': '-Co-F'},\n",
       " {'jid': 'JVASP-15478',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'LiGa2Rh',\n",
       "  'formation_energy_peratom': -0.53024,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.7224899965597786,\n",
       "     -2.484685e-10,\n",
       "     2.1491804261103713],\n",
       "    [1.2408303313980733, 3.509597578620036, 2.1491804261103713],\n",
       "    [9.600087e-10, 6.788287e-10, 4.298361848895175]],\n",
       "   'coords': [[2.48166, 1.7548, 4.29836],\n",
       "    [1.24083, 0.8774, 2.14918],\n",
       "    [3.72249, 2.6322, 6.44754],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Li', 'Ga', 'Ga', 'Rh'],\n",
       "   'abc': [4.298361, 4.298363, 4.29836],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.297,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 0.4417,\n",
       "  'maxdiff_bz': 0.411,\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -1.43178,\n",
       "  'epsx': 89.2347,\n",
       "  'epsy': 89.2347,\n",
       "  'epsz': 89.2347,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '107091,106715',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 2.11,\n",
       "  'p-Seebeck': 2.0,\n",
       "  'n-powerfact': 45.98,\n",
       "  'p-powerfact': 41.43,\n",
       "  'ncond': 10359966.33,\n",
       "  'pcond': 10370410.0,\n",
       "  'nkappa': 1.4973346666666664e+16,\n",
       "  'pkappa': 1.4976113000000002e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15478.xml target='_blank' >JVASP-15478</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 7.372,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-15478.zip,https://ndownloader.figshare.com/files/24250256',\n",
       "   'OPT-Bandst,JVASP-15478.zip,https://ndownloader.figshare.com/files/23812289',\n",
       "   'DFT-SCF,JVASP-15478.zip,https://ndownloader.figshare.com/files/23261144'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-4913',\n",
       "  'search': '-Ga-Li-Rh'},\n",
       " {'jid': 'JVASP-28353',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'CoTe2',\n",
       "  'formation_energy_peratom': -0.19234,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.78245268370782,\n",
       "     -3.4779063374e-06,\n",
       "     -0.0003105656878138],\n",
       "    [-1.891229304423948, 3.2757061490107566, -2.548217e-10],\n",
       "    [-0.0003829840837838, -0.0002209548927273, 5.597381453291554]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.8906852103255043, 1.0915943696685684, 4.254764594213863],\n",
       "    [0.00015478967452204232, 2.1838956303314316, 1.342305405786137]],\n",
       "   'elements': ['Co', 'Te', 'Te'],\n",
       "   'abc': [3.78245, 3.782463, 5.59738],\n",
       "   'angles': [90.0, 90.0086, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 1.394,\n",
       "  'elastic_tensor': [[122.2, 46.7, 30.0, -0.0, 8.7, -0.0],\n",
       "   [46.7, 122.2, 30.0, 0.0, -8.7, 0.0],\n",
       "   [30.0, 30.0, 52.6, -0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 37.7, -0.0, 8.7],\n",
       "   [8.7, -8.7, 0.0, -0.0, 17.2, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 8.7, -0.0, 17.2]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 0.1379,\n",
       "  'maxdiff_bz': 0.3525,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.45946,\n",
       "  'epsx': 73.5811,\n",
       "  'epsy': 73.5591,\n",
       "  'epsz': 41.6528,\n",
       "  'mepsx': 132.8039,\n",
       "  'mepsy': 131.9398,\n",
       "  'mepsz': 60.8271,\n",
       "  'modes': [-0.07, -0.06, -0.04, 106.0, 106.0, 145.47, 202.73, 205.45, 205.45],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 22.538,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0124,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Co',\n",
       "    'a',\n",
       "    '-11.27',\n",
       "    '0.0',\n",
       "    '0.005',\n",
       "    '0.0',\n",
       "    '-11.268',\n",
       "    '0.003',\n",
       "    '0.005',\n",
       "    '0.003',\n",
       "    '22.538'],\n",
       "   ['Te',\n",
       "    'd',\n",
       "    '-4.714',\n",
       "    '-0.04',\n",
       "    '0.081',\n",
       "    '-0.04',\n",
       "    '-4.67',\n",
       "    '0.047',\n",
       "    '0.081',\n",
       "    '0.047',\n",
       "    '9.383']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28353.xml target='_blank' >JVASP-28353</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 166.89,\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 7.521,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['FD-ELAST,JVASP-28353.zip,https://ndownloader.figshare.com/files/23049155',\n",
       "   'OPT-LOPTICS,JVASP-28353.zip,https://ndownloader.figshare.com/files/24274103',\n",
       "   'OPT-Bandst,JVASP-28353.zip,https://ndownloader.figshare.com/files/23870114',\n",
       "   'TBMBJ,JVASP-28353.zip,https://ndownloader.figshare.com/files/23625080',\n",
       "   'DFT-SCF,JVASP-28353.zip,https://ndownloader.figshare.com/files/23308310'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 56.71,\n",
       "  'shear_modulus_gv': 27.11,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1009641',\n",
       "  'search': '-Co-Te'},\n",
       " {'jid': 'JVASP-90115',\n",
       "  'spg_number': '160',\n",
       "  'spg_symbol': 'R3m',\n",
       "  'formula': 'Zn2Ga2S5',\n",
       "  'formation_energy_peratom': -0.6912,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.869663542835725,\n",
       "     3.2383517600364913,\n",
       "     -1.032892e-09],\n",
       "    [-3.73932708567145, -1e-16, -0.0],\n",
       "    [-1.869663542835725, 1.079450914527105, 15.034906046339954]],\n",
       "   'coords': [[-1.8696649840694581, 1.0794510794526455, 0.987465239455142],\n",
       "    [-3.739326694416753, 2.1589010794495413, 8.307899947324051],\n",
       "    [-5.608990834012224, 3.2383510794487833, 4.6712763414572915],\n",
       "    [-1.8696607634286628, 1.079449999999679, 11.591485687833135],\n",
       "    [-5.608989950109045, 3.2383499999987584, 0.22503174547063975],\n",
       "    [-3.7393271929872727, 2.158901079451364, 6.059111138287088],\n",
       "    [-3.7393220282254225, 2.158898920554475, 12.488498089273623],\n",
       "    [-1.8696606942444831, 1.0794489205462252, 3.4704730420309433],\n",
       "    [-1.8696612778367068, 1.079449999998545, 9.271262093958217]],\n",
       "   'elements': ['Zn', 'Zn', 'Ga', 'Ga', 'S', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [3.739323, 3.73933, 15.18912],\n",
       "   'angles': [82.9294, 82.9294, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -1.48482,\n",
       "  'epsx': 11.4369,\n",
       "  'epsy': 11.4369,\n",
       "  'epsz': 10.4165,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1332,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90115.xml target='_blank' >JVASP-90115</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '160',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.927,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1094001',\n",
       "  'search': '-Ga-S-Zn'},\n",
       " {'jid': 'JVASP-89035',\n",
       "  'spg_number': '5',\n",
       "  'spg_symbol': 'C2',\n",
       "  'formula': 'Tl2MoO4',\n",
       "  'formation_energy_peratom': -1.70163,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.21,\n",
       "  'atoms': {'lattice_mat': [[6.178257617213459,\n",
       "     -0.0343248065723003,\n",
       "     0.1340594384740869],\n",
       "    [2.8163644444866134, 5.499103066545622, 0.1340594487742615],\n",
       "    [0.04946151617148, 0.0300502835506757, 8.029987862168563]],\n",
       "   'coords': [[6.026065499624615, 3.580018578831488, 1.5949670577608515],\n",
       "    [3.0900662083127344, 1.7962200408108484, 6.70314294226053],\n",
       "    [3.0044567493167773, 5.2452363245519855, 4.149055000013182],\n",
       "    [-0.009283220123943652, 0.01527944193942168, -1.7144316993574893e-11],\n",
       "    [3.115141876660777, 1.7228580921213064, 2.5612575374216204],\n",
       "    [6.079620990188741, 3.5239598941085903, 5.736852462575707],\n",
       "    [3.0463423726865133, 3.2921173292757064, 1.7105296521922961],\n",
       "    [4.718580322940553, 4.3081038515671235, 6.587580347743575],\n",
       "    [2.115932991838073, 0.5340352386924297, 1.673663309029648],\n",
       "    [7.595135471876457, 3.8629848012033245, 6.624446690984237],\n",
       "    [4.828663799081066, 1.2240538818305624, 2.529596363949321],\n",
       "    [5.732760646403291, 1.773347848092727, 5.76851363611856],\n",
       "    [6.175070525714044, 4.171176338505059, 4.082758995661004],\n",
       "    [2.496745905480273, 1.936369886469452, 4.215351004306604]],\n",
       "   'elements': ['Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.17981, 6.179802, 8.030199],\n",
       "   'angles': [88.4053, 88.4053, 63.1825],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.42935,\n",
       "  'epsx': 5.3241,\n",
       "  'epsy': 5.2145,\n",
       "  'epsz': 5.2072,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '280608,421983',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89035.xml target='_blank' >JVASP-89035</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '5',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 6.905,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-18938',\n",
       "  'search': '-Mo-O-Tl'},\n",
       " {'jid': 'JVASP-91521',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'CeSi2Ir',\n",
       "  'formation_energy_peratom': -0.89065,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -4.213987032379441],\n",
       "    [-4.20521483409174, -3.663882e-10, 0.0],\n",
       "    [2.1026079173230725, 8.427301305240514, -0.0]],\n",
       "   'coords': [[1.0588560247579957e-06, 1.7846603636186769, -3.1604925],\n",
       "    [-2.1026010588560253, 6.6426396363813245, -1.0534975],\n",
       "    [4.638778827249703e-06, 7.818476397272039, -3.1604925],\n",
       "    [-2.102604638778829, 0.6088236027279621, -1.0534975],\n",
       "    [-2.102602499823423, 4.213948844821265, -3.1604925],\n",
       "    [2.4998234229030017e-06, 4.213351155178734, -1.0534975],\n",
       "    [3.2309140736328945e-06, 5.445575929282926, -3.1604925],\n",
       "    [-2.1026032309140734, 2.981724070717075, -1.0534975]],\n",
       "   'elements': ['Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Ir', 'Ir'],\n",
       "   'abc': [4.21399, 4.20521, 8.685641],\n",
       "   'angles': [104.0093, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.24003,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91521.xml target='_blank' >JVASP-91521</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 8.64,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079402',\n",
       "  'search': '-Ce-Ir-Si'},\n",
       " {'jid': 'JVASP-39244',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'KBaO3',\n",
       "  'formation_energy_peratom': -0.98063,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.969643056207229, 0.0, 0.0],\n",
       "    [0.0, 4.969965606655087, 0.0],\n",
       "    [0.0, 0.0, 4.969986374766228]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.48482, 2.484985, 2.484995],\n",
       "    [2.48482, 0.0, 2.484995],\n",
       "    [2.48482, 2.484985, 0.0],\n",
       "    [0.0, 2.484985, 2.484995]],\n",
       "   'elements': ['K', 'Ba', 'O', 'O', 'O'],\n",
       "   'abc': [4.96964, 4.96997, 4.96999],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 0.12,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 110,\n",
       "  'maxdiff_mesh': 0.2729,\n",
       "  'maxdiff_bz': 0.3596,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -2.59383,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.494,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7754,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-39244.xml target='_blank' >JVASP-39244</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.036,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-39244.zip,https://ndownloader.figshare.com/files/23912789',\n",
       "   'DFT-SCF,JVASP-39244.zip,https://ndownloader.figshare.com/files/23356166'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-973447',\n",
       "  'search': '-Ba-K-O'},\n",
       " {'jid': 'JVASP-38332',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RbBaO3',\n",
       "  'formation_energy_peratom': -1.03013,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.983366120515132, -0.0, -0.0],\n",
       "    [-0.0, 4.983366120515132, -0.0],\n",
       "    [-0.0, 0.0, 4.983366120515132]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.491685, 2.491685, 2.491685],\n",
       "    [2.491685, 2.491685, 0.0],\n",
       "    [2.491685, 0.0, 2.491685],\n",
       "    [0.0, 2.491685, 2.491685]],\n",
       "   'elements': ['Rb', 'Ba', 'O', 'O', 'O'],\n",
       "   'abc': [4.98337, 4.98337, 4.98337],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 0.148,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 110,\n",
       "  'maxdiff_mesh': 0.2726,\n",
       "  'maxdiff_bz': 0.411,\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -2.64095,\n",
       "  'epsx': 87.0513,\n",
       "  'epsy': 87.0513,\n",
       "  'epsz': 87.0513,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.485,\n",
       "  'max_efg': 59.943,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 16.57,\n",
       "  'p-Seebeck': 16.53,\n",
       "  'n-powerfact': 354.60999999999996,\n",
       "  'p-powerfact': 354.97,\n",
       "  'ncond': 1292067.4,\n",
       "  'pcond': 1298383.5,\n",
       "  'nkappa': 1979829100000000.0,\n",
       "  'pkappa': 1979963000000000.8,\n",
       "  'ehull': 0.7064,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0'],\n",
       "   ['Ba', 'b', '0.0', '0.0', '0.0', '0.0', '-0.0', '0.0', '0.0', '0.0', '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-29.971',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-29.971',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '59.943']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38332.xml target='_blank' >JVASP-38332</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.633,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38332.zip,https://ndownloader.figshare.com/files/24297029',\n",
       "   'OPT-Bandst,JVASP-38332.zip,https://ndownloader.figshare.com/files/23884925',\n",
       "   'DFT-SCF,JVASP-38332.zip,https://ndownloader.figshare.com/files/23361755'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-975387',\n",
       "  'search': '-Ba-O-Rb'},\n",
       " {'jid': 'JVASP-98291',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'H4PbC2O6',\n",
       "  'formation_energy_peratom': -1.13115,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.962,\n",
       "  'atoms': {'lattice_mat': [[7.744281930576196,\n",
       "     -9.4015837473e-06,\n",
       "     -9.9602239021e-06],\n",
       "    [-1.00979453944e-05, 7.62238783768661, -2.8049507161e-06],\n",
       "    [-1.12266566405e-05, -2.6414506621e-06, 9.373292322801786]],\n",
       "   'coords': [[6.59722344009006, 0.29199363880678497, 1.5632881323757686],\n",
       "    [1.1654047664534957, 5.063646830983738, 5.653319631545498],\n",
       "    [2.706710684261141, 6.369937716105729, 0.9666801809184937],\n",
       "    [6.57885852813957, 2.5587406635956866, 3.719963856987387],\n",
       "    [1.1470358020325533, 7.3303826652234, 7.809990550565311],\n",
       "    [5.037548873088866, 1.2524329931755027, 8.406602858611828],\n",
       "    [5.019184919361624, 3.51917955654651, 6.249933977000571],\n",
       "    [1.1654048845705023, 6.369936885594955, 0.966682734115238],\n",
       "    [6.578855480649716, 1.2524358055052627, 8.406601336476326],\n",
       "    [1.1470509847064556, 4.1032058254629495, 3.123346202201171],\n",
       "    [2.72507514410835, 4.103204928176728, 3.123346882189908],\n",
       "    [2.7067102789980706, 5.0636448412086095, 5.6533177344784304],\n",
       "    [6.597209029250536, 3.519179497723533, 6.24993578178049],\n",
       "    [5.019197104645707, 0.29199423120353696, 1.5632836093449227],\n",
       "    [5.037552079713168, 2.5587442540757026, 3.719964066862983],\n",
       "    [2.725060632969745, 7.330381539258711, 7.809994230007352],\n",
       "    [5.8082068907212765, 3.472681750129223, 0.8987827421422407],\n",
       "    [1.9360519476406417, 4.149697830669404, 8.474495642201358],\n",
       "    [1.9360456429946895, 7.283879406138063, 3.7878558163806053],\n",
       "    [5.808205528526235, 0.3385005245239272, 5.585424051632665],\n",
       "    [5.028441768817264, 5.509776211606929, 3.4593408897185713],\n",
       "    [2.7158197646560738, 2.1126068279900454, 5.913932371216859],\n",
       "    [6.587956006516767, 5.50977968404309, 3.4593450608980807],\n",
       "    [6.587944485746846, 5.923807271013782, 8.145996821720763],\n",
       "    [1.1563085277161722, 1.6985741204560605, 1.2272843487258505],\n",
       "    [2.7158300515516176, 1.6985848341268581, 1.22729629984347],\n",
       "    [1.1563010660409705, 2.112601145056669, 5.913937948166671],\n",
       "    [5.02843197865652, 5.923789468523308, 8.145975497481222],\n",
       "    [3.306784355361561, 0.8485187523285377, 1.955129293445149],\n",
       "    [3.306769042261657, 2.962656158732688, 6.641781287364946],\n",
       "    [5.808207937885997, -0.11852695431694515, 1.1360434427791568],\n",
       "    [7.174446758429665, 5.079037552414793, 8.892911642472193],\n",
       "    [4.44193365561694, 5.079053355600136, 8.892928389703648],\n",
       "    [7.178923528696205, 4.659722568417606, 2.7314835601711906],\n",
       "    [5.808201123331111, 1.7748459796060068, 8.097710680240544],\n",
       "    [3.302320734732973, 2.54332646578571, 0.4803464519108808],\n",
       "    [4.437473576130622, 6.773855006946353, 7.418148698416059],\n",
       "    [7.178903297916143, 6.773843307730943, 7.418132783671413],\n",
       "    [4.441952605799531, 6.354520014710229, 4.2062761985921675],\n",
       "    [1.9360595839596015, 0.11850974276550359, 8.237236792674475],\n",
       "    [0.569810797178046, 2.543343412313019, 0.4803607621422681],\n",
       "    [5.808198092606093, 3.929696992891557, 5.8226897872914005],\n",
       "    [1.9360622945843615, 3.6926937614750237, 3.550597851412341],\n",
       "    [4.437495223656007, 4.659728931993691, 2.7315045364959536],\n",
       "    [1.936058170543094, 5.5860515356849145, 5.9622191211197295],\n",
       "    [0.5653414210154878, 2.9626566530637684, 6.641792609234085],\n",
       "    [5.80820593390452, 2.036334306193791, 3.4110659462332857],\n",
       "    [1.936058024803956, 5.847527080841731, 1.275573215383991],\n",
       "    [0.5698041025816637, 1.2678531636580572, 5.167001284697537],\n",
       "    [7.174463117290388, 6.354526087817212, 4.206280634974149],\n",
       "    [0.5653563698867186, 0.8485310613202407, 1.9551517695480412],\n",
       "    [3.3023141140889183, 1.267864191324593, 5.16699372323623]],\n",
       "   'elements': ['H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'Pb',\n",
       "    'Pb',\n",
       "    'Pb',\n",
       "    'Pb',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.74428, 7.62239, 9.37329],\n",
       "   'angles': [90.0, 90.0001, 90.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.925,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '109819',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.052,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated molecule',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98291.xml target='_blank' >JVASP-98291</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.976,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 52,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-600174',\n",
       "  'search': '-C-H-O-Pb'},\n",
       " {'jid': 'JVASP-65065',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BePd4Rh',\n",
       "  'formation_energy_peratom': 0.42668,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 3.6127586276550145, 3.6127586276550145],\n",
       "    [3.6127586276550145, 0.0, 3.6127586276550145],\n",
       "    [3.6127586276550145, 3.6127586276550145, 0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.515868239417641, 2.709648147822343, 2.709648147822343],\n",
       "    [4.515868239417641, 4.515868239417641, 4.515868239417641],\n",
       "    [2.709648147822343, 4.515868239417641, 2.709648147822343],\n",
       "    [2.709648147822343, 2.709648147822343, 4.515868239417641],\n",
       "    [1.80638, 1.80638, 1.80638]],\n",
       "   'elements': ['Be', 'Pd', 'Pd', 'Pd', 'Pd', 'Rh'],\n",
       "   'abc': [5.109214, 5.109214, 5.109214],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.717,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -2.10049,\n",
       "  'epsx': 247.8069,\n",
       "  'epsy': 247.8069,\n",
       "  'epsz': 247.8069,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.708,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6816,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65065.xml target='_blank' >JVASP-65065</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.466,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65065.zip,https://ndownloader.figshare.com/files/24890870',\n",
       "   'OPT-Bandst,JVASP-65065.zip,https://ndownloader.figshare.com/files/23976740',\n",
       "   'DFT-SCF,JVASP-65065.zip,https://ndownloader.figshare.com/files/23489852'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-297b6105e105572c',\n",
       "  'search': '-Be-Pd-Rh'},\n",
       " {'jid': 'JVASP-3648',\n",
       "  'spg_number': '36',\n",
       "  'spg_symbol': 'Cmc2_1',\n",
       "  'formula': 'HgBr2',\n",
       "  'formation_energy_peratom': -0.33502,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.075,\n",
       "  'atoms': {'lattice_mat': [[4.149852810971615, -0.1213583596341432, 0.0],\n",
       "    [-1.6326610200417, 3.8171223217089114, 0.0],\n",
       "    [0.0, 0.0, 12.469953759934178]],\n",
       "   'coords': [[2.1893834293781893, 1.213917998487081, 6.237629018251937],\n",
       "    [0.3278065706218128, 2.481842001512919, 0.0026540182519345975],\n",
       "    [1.8799538055238407, 1.424671180797977, 1.6755149386860904],\n",
       "    [0.6372361944761593, 2.2710888192020233, 7.910489938686088],\n",
       "    [-1.2201156637009674, 3.536135165249549, 10.79176857311201],\n",
       "    [3.7373056637009676, 0.15962483475045053, 4.556793573112006]],\n",
       "   'elements': ['Hg', 'Hg', 'Br', 'Br', 'Br', 'Br'],\n",
       "   'abc': [4.151624, 4.151624, 12.46995],\n",
       "   'angles': [90.0, 90.0, 114.8325],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 2.14,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[12.1, 12.3, 8.7, 0.0, 0.0, 0.0],\n",
       "   [12.3, 24.6, 6.6, 0.0, 0.0, 0.0],\n",
       "   [8.7, 6.6, 18.8, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 8.6, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 7.4, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 5.4]],\n",
       "  'effective_masses_300K': {'p': [3.54, 3.42, 0.69], 'n': [0.34, 0.38, 0.3]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.48877,\n",
       "  'epsx': 5.257,\n",
       "  'epsy': 4.6852,\n",
       "  'epsz': 5.5491,\n",
       "  'mepsx': 4.0791,\n",
       "  'mepsy': 3.7328,\n",
       "  'mepsz': 4.1972,\n",
       "  'modes': [-0.1,\n",
       "   -0.08,\n",
       "   -0.01,\n",
       "   15.3,\n",
       "   21.58,\n",
       "   33.35,\n",
       "   40.22,\n",
       "   45.36,\n",
       "   53.86,\n",
       "   56.11,\n",
       "   60.89,\n",
       "   61.36,\n",
       "   69.83,\n",
       "   71.67,\n",
       "   162.34,\n",
       "   165.63,\n",
       "   222.17,\n",
       "   228.14],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.34,\n",
       "  'avg_hole_mass': 2.5500000000000003,\n",
       "  'icsd': '30290,36158,39319',\n",
       "  'dfpt_piezo_max_eij': 0.03594,\n",
       "  'dfpt_piezo_max_dij': 11.466793184913799,\n",
       "  'dfpt_piezo_max_dielectric': 20.897276480000002,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 5.09270752,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 16.9474285,\n",
       "  'max_ir_mode': 0.2,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -88.47333333333334,\n",
       "  'p-Seebeck': 415.7133333333333,\n",
       "  'n-powerfact': 544.66,\n",
       "  'p-powerfact': 1928.29,\n",
       "  'ncond': 67921.26666666666,\n",
       "  'pcond': 11736.723333333333,\n",
       "  'nkappa': 120100041333333.33,\n",
       "  'pkappa': 123497486000000.0,\n",
       "  'ehull': 0.0136,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Br',\n",
       "    'a',\n",
       "    '49.534',\n",
       "    '-185.19',\n",
       "    '267.582',\n",
       "    '-185.19',\n",
       "    '-96.23',\n",
       "    '-182.251',\n",
       "    '267.582',\n",
       "    '-182.251',\n",
       "    '46.696'],\n",
       "   ['Hg',\n",
       "    'a',\n",
       "    '-41.899',\n",
       "    '214.19',\n",
       "    '325.312',\n",
       "    '214.19',\n",
       "    '126.693',\n",
       "    '-221.571',\n",
       "    '325.312',\n",
       "    '-221.571',\n",
       "    '-84.794']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-3648.xml target='_blank' >JVASP-3648</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '36',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 6.136,\n",
       "  'poisson': 0.31,\n",
       "  'raw_files': ['FD-ELAST,JVASP-3648.zip,https://ndownloader.figshare.com/files/22977761',\n",
       "   'DFPT,JVASP-3648.zip,https://ndownloader.figshare.com/files/22943735',\n",
       "   'OPT-LOPTICS,JVASP-3648.zip,https://ndownloader.figshare.com/files/24040877',\n",
       "   'OPT-Bandst,JVASP-3648.zip,https://ndownloader.figshare.com/files/23714798',\n",
       "   'TBMBJ,JVASP-3648.zip,https://ndownloader.figshare.com/files/23571851',\n",
       "   'DFT-SCF,JVASP-3648.zip,https://ndownloader.figshare.com/files/23154131'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 12.3,\n",
       "  'shear_modulus_gv': 6.14,\n",
       "  'mbj_bandgap': 3.326,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-23292',\n",
       "  'search': '-Br-Hg'},\n",
       " {'jid': 'JVASP-86727',\n",
       "  'spg_number': '191',\n",
       "  'spg_symbol': 'P6/mmm',\n",
       "  'formula': 'SmSi2Rh3',\n",
       "  'formation_energy_peratom': -0.95322,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.568349371978339, -0.0, 0.0],\n",
       "    [-2.7841746859891696, 4.822332042171169, -0.0],\n",
       "    [0.0, 0.0, 3.6791240782344157]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.7841794508399733, 1.6074417258900155, 0.0],\n",
       "    [5.491600267278329e-07, 3.2148882741099847, 0.0],\n",
       "    [1.3920899999999998, 2.411165, 1.83956],\n",
       "    [2.784175, 0.0, 1.83956],\n",
       "    [-1.392085, 2.411165, 1.83956]],\n",
       "   'elements': ['Sm', 'Si', 'Si', 'Rh', 'Rh', 'Rh'],\n",
       "   'abc': [5.56835, 5.568345, 3.67912],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 90,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -4.60838,\n",
       "  'epsx': 51.4823,\n",
       "  'epsy': 51.4823,\n",
       "  'epsz': 255.9243,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 80.459,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '52074',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Sm',\n",
       "    'a',\n",
       "    '-40.229',\n",
       "    '0.002',\n",
       "    '0.0',\n",
       "    '0.002',\n",
       "    '-40.231',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '80.459'],\n",
       "   ['Si',\n",
       "    'c',\n",
       "    '19.085',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '19.085',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-38.17'],\n",
       "   ['Rh',\n",
       "    'g',\n",
       "    '-23.044',\n",
       "    '13.847',\n",
       "    '-0.0',\n",
       "    '13.847',\n",
       "    '-7.061',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '30.104']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86727.xml target='_blank' >JVASP-86727</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '191',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 8.66,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86727.zip,https://ndownloader.figshare.com/files/25255577',\n",
       "   'OPT-Bandst,JVASP-86727.zip,https://ndownloader.figshare.com/files/24010154',\n",
       "   'DFT-SCF,JVASP-86727.zip,https://ndownloader.figshare.com/files/23568233'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568555',\n",
       "  'search': '-Rh-Si-Sm'},\n",
       " {'jid': 'JVASP-98702',\n",
       "  'spg_number': '198',\n",
       "  'spg_symbol': 'P2_13',\n",
       "  'formula': 'CeSiIr',\n",
       "  'formation_energy_peratom': -0.94489,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.330838220682036, 0.0, -0.0],\n",
       "    [-0.0, 6.330838220682036, -0.0],\n",
       "    [0.0, -0.0, 6.330838220682036]],\n",
       "   'coords': [[0.7807339762421874, 5.550106023757812, 2.384686023757813],\n",
       "    [5.550106023757812, 2.384686023757813, 0.7807339762421874],\n",
       "    [3.946153976242188, 3.946153976242188, 3.946153976242188],\n",
       "    [2.384686023757813, 0.7807339762421874, 5.550106023757812],\n",
       "    [0.5346322556835487, 2.630787744316451, 3.700052255683548],\n",
       "    [3.700052255683548, 0.5346322556835487, 2.630787744316451],\n",
       "    [2.630787744316451, 3.700052255683548, 0.5346322556835487],\n",
       "    [5.796207744316453, 5.796207744316453, 5.796207744316453],\n",
       "    [4.354466429595309, 5.141793570404691, 1.189046429595309],\n",
       "    [1.189046429595309, 4.354466429595309, 5.141793570404691],\n",
       "    [1.9763735704046905, 1.9763735704046905, 1.9763735704046905],\n",
       "    [5.141793570404691, 1.189046429595309, 4.354466429595309]],\n",
       "   'elements': ['Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir'],\n",
       "   'abc': [6.33084, 6.33084, 6.33084],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.838,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.35437,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.5560000000000005,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '413854',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98702.xml target='_blank' >JVASP-98702</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '198',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.435,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-21441',\n",
       "  'search': '-Ce-Ir-Si'},\n",
       " {'jid': 'JVASP-97502',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'H3ClO5',\n",
       "  'formation_energy_peratom': -0.36869,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.202,\n",
       "  'atoms': {'lattice_mat': [[8.812546570326305, 0.0, 0.0],\n",
       "    [0.0, 5.3896843847895095, -0.0],\n",
       "    [0.0, 0.0, 7.170203806784187]],\n",
       "   'coords': [[1.5683685713932365, 4.852180079085428, 0.4623864419804103],\n",
       "    [1.5683685713932365, 3.2323399209145727, 0.4623864419804103],\n",
       "    [2.5147474131478296, 4.042260000000001, 1.5385922348872931],\n",
       "    [6.921022413147827, 4.042260000000001, 2.0465077651127053],\n",
       "    [5.97464357139324, 3.2323399209145727, 3.122713558019592],\n",
       "    [5.97464357139324, 4.852180079085428, 3.122713558019592],\n",
       "    [6.297802586852173, 1.34742, 5.631607765112704],\n",
       "    [7.24418142860676, 0.5374999209145727, 6.707813558019585],\n",
       "    [7.24418142860676, 2.1573400790854276, 6.707813558019585],\n",
       "    [1.8915275868521686, 1.34742, 5.123692234887297],\n",
       "    [2.837906428606765, 2.1573400790854276, 4.047486441980415],\n",
       "    [2.837906428606765, 0.5374999209145727, 4.047486441980415],\n",
       "    [5.156058703335065, 4.042260000000001, 5.756953703907521],\n",
       "    [0.7497837033350626, 4.042260000000001, 4.998346296092479],\n",
       "    [8.062766296664936, 1.34742, 2.17185370390752],\n",
       "    [3.6564912966649366, 1.34742, 1.4132462960924794],\n",
       "    [0.8214939119877013, 2.8473497995896992, 5.867489225537472],\n",
       "    [6.052822781547299, 4.042260000000001, 2.541993768359348],\n",
       "    [1.6465477815472997, 4.042260000000001, 1.043106231640651],\n",
       "    [3.5847810880122997, 0.15250979958969613, 2.282389225537473],\n",
       "    [7.991056088012294, 2.5423302004103046, 1.3027107744625301],\n",
       "    [5.227768911987706, 2.8473497995896992, 4.887810774462529],\n",
       "    [0.8214939119877013, 5.237170200410302, 5.867489225537472],\n",
       "    [5.227768911987706, 5.237170200410302, 4.887810774462529],\n",
       "    [3.5847810880122997, 2.5423302004103046, 2.282389225537473],\n",
       "    [2.494189617777308, 1.34742, 0.5115847167396181],\n",
       "    [3.9223903043993635, 4.042260000000001, 6.50173022481425],\n",
       "    [8.328665304399305, 4.042260000000001, 4.253569775185751],\n",
       "    [4.890159695600695, 1.34742, 0.668469775185753],\n",
       "    [0.4838846956006346, 1.34742, 2.916630224814242],\n",
       "    [6.318360382222691, 4.042260000000001, 6.658615283260383],\n",
       "    [1.912085382222692, 4.042260000000001, 4.096684716739618],\n",
       "    [7.166002218452701, 1.34742, 6.127093768359352],\n",
       "    [6.900464617777309, 1.34742, 3.0735152832603796],\n",
       "    [7.991056088012294, 0.15250979958969613, 1.3027107744625301],\n",
       "    [2.759727218452701, 1.34742, 4.6282062316406485]],\n",
       "   'elements': ['H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [8.81255, 5.38968, 7.1702],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.3059,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '15689,281333,281334',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1337,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97502.xml target='_blank' >JVASP-97502</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.311,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-625159',\n",
       "  'search': '-Cl-H-O'},\n",
       " {'jid': 'JVASP-43624',\n",
       "  'spg_number': '61',\n",
       "  'spg_symbol': 'Pbca',\n",
       "  'formula': 'Rb2O',\n",
       "  'formation_energy_peratom': -1.13824,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.273,\n",
       "  'atoms': {'lattice_mat': [[6.688122432823565, 0.0, 0.0],\n",
       "    [-0.0, 6.945517288677278, 0.0],\n",
       "    [0.0, 0.0, 13.358731032565862]],\n",
       "   'coords': [[-0.006137533797486021, 1.816687668569501, 0.31090645619181534],\n",
       "    [0.006137533797486021, 5.1288323314305, 13.047823543808182],\n",
       "    [3.3501975337974814, 5.2894476685695, 13.047823543808182],\n",
       "    [1.1592446669754402, 0.7120782050602825, 10.711554275335855],\n",
       "    [4.503304666975438, 2.760681794939716, 10.711554275335855],\n",
       "    [4.503304666975438, 6.233441794939668, 9.326540724664143],\n",
       "    [0.006137533797486021, 1.656072331430499, 6.990271456191818],\n",
       "    [3.3501975337974814, 1.816687668569501, 6.990271456191818],\n",
       "    [1.1592446669754402, 4.184838205060332, 9.326540724664143],\n",
       "    [-0.006137533797486021, 5.2894476685695, 6.368458543808184],\n",
       "    [5.528875333024561, 2.760681794939716, 4.032189275335848],\n",
       "    [2.184815333024559, 0.7120782050602825, 4.032189275335848],\n",
       "    [2.184815333024559, 4.184838205060332, 2.647175724664152],\n",
       "    [5.528875333024561, 6.233441794939668, 2.647175724664152],\n",
       "    [3.3379224662025138, 1.656072331430499, 0.31090645619181534],\n",
       "    [3.3379224662025138, 5.1288323314305, 6.368458543808184],\n",
       "    [1.7960711193209191, 3.235304762895792, 11.827898076868271],\n",
       "    [1.547988880679082, 6.708064762895791, 1.5308319231317327],\n",
       "    [4.892048880679082, 3.7102152371042085, 1.5308319231317327],\n",
       "    [4.892048880679082, 0.23745523710420663, 5.148533076868266],\n",
       "    [1.547988880679082, 3.235304762895792, 5.148533076868266],\n",
       "    [1.7960711193209191, 6.708064762895791, 8.210196923131727],\n",
       "    [5.140131119320918, 3.7102152371042085, 8.210196923131727],\n",
       "    [5.140131119320918, 0.23745523710420663, 11.827898076868271]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.68812, 6.94552, 13.35873],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [6.64, 7.47, 22.4], 'n': [0.39, 0.42, 0.3]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -1.37803,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -95.93666666666667,\n",
       "  'p-Seebeck': 440.7733333333333,\n",
       "  'n-powerfact': 581.5166666666668,\n",
       "  'p-powerfact': 358.5733333333333,\n",
       "  'ncond': 60724.170000000006,\n",
       "  'pcond': 1816.51,\n",
       "  'nkappa': 110659005000000.02,\n",
       "  'pkappa': 22230407099999.996,\n",
       "  'ehull': 0.0385,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43624.xml target='_blank' >JVASP-43624</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '61',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.002,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-43624.zip,https://ndownloader.figshare.com/files/23376131'],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-776890',\n",
       "  'search': '-O-Rb'},\n",
       " {'jid': 'JVASP-64132',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CoW',\n",
       "  'formation_energy_peratom': 1.5683,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.796861709189841, 4.796861709189841],\n",
       "    [4.796861709189841, -0.0, 4.796861709189841],\n",
       "    [4.796861709189841, 4.796861709189841, -0.0]],\n",
       "   'coords': [[5.997208108081522, 3.59650709505849, 3.59650709505849],\n",
       "    [5.997208108081522, 5.997208108081522, 5.997208108081522],\n",
       "    [3.59650709505849, 5.997208108081522, 3.59650709505849],\n",
       "    [3.59650709505849, 3.59650709505849, 5.997208108081522],\n",
       "    [2.39843, 2.39843, 2.39843],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Co', 'W'],\n",
       "   'abc': [6.783784, 6.783784, 6.783784],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.861,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.60116,\n",
       "  'epsx': 250.4811,\n",
       "  'epsy': 250.4811,\n",
       "  'epsz': 250.4811,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 4.584,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.6861,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64132.xml target='_blank' >JVASP-64132</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.958,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64132.zip,https://ndownloader.figshare.com/files/24861242',\n",
       "   'OPT-Bandst,JVASP-64132.zip,https://ndownloader.figshare.com/files/23977574',\n",
       "   'DFT-SCF,JVASP-64132.zip,https://ndownloader.figshare.com/files/23472662'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-fe5e7fb4c7192a2b',\n",
       "  'search': '-Ba-Co-W'},\n",
       " {'jid': 'JVASP-65103',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BeTlSe4',\n",
       "  'formation_energy_peratom': 0.60347,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.170683020357759, 4.170683020357759],\n",
       "    [4.170683020357759, -0.0, 4.170683020357759],\n",
       "    [4.170683020357759, 4.170683020357759, 0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.08534, 2.08534, 2.08534],\n",
       "    [5.228661498650514, 3.1127026720295037, 3.1127026720295037],\n",
       "    [5.228661498650514, 5.228661498650514, 5.228661498650514],\n",
       "    [3.1127026720295037, 5.228661498650514, 3.1127026720295037],\n",
       "    [3.1127026720295037, 3.1127026720295037, 5.228661498650514]],\n",
       "   'elements': ['Be', 'Tl', 'Se', 'Se', 'Se', 'Se'],\n",
       "   'abc': [5.898232, 5.898232, 5.898232],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 115,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -0.89623,\n",
       "  'epsx': 198.3443,\n",
       "  'epsy': 198.3443,\n",
       "  'epsz': 198.3443,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0165,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65103.xml target='_blank' >JVASP-65103</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.057,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65103.zip,https://ndownloader.figshare.com/files/24891119',\n",
       "   'OPT-Bandst,JVASP-65103.zip,https://ndownloader.figshare.com/files/23977019',\n",
       "   'DFT-SCF,JVASP-65103.zip,https://ndownloader.figshare.com/files/23490002'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-47964f0f94e3b859',\n",
       "  'search': '-Be-Se-Tl'},\n",
       " {'jid': 'JVASP-64006',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ZrSn',\n",
       "  'formation_energy_peratom': 0.54982,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.984289395221634, 4.984289395221634],\n",
       "    [4.984289395221634, 0.0, 4.984289395221634],\n",
       "    [4.984289395221634, 4.984289395221634, -0.0]],\n",
       "   'coords': [[6.22472797753416, 3.743857006755824, 3.743857006755824],\n",
       "    [6.22472797753416, 6.22472797753416, 6.22472797753416],\n",
       "    [3.743857006755824, 6.22472797753416, 3.743857006755824],\n",
       "    [3.743857006755824, 3.743857006755824, 6.22472797753416],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.492145, 2.492145, 2.492145]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Zr', 'Sn'],\n",
       "   'abc': [7.048851, 7.048851, 7.048851],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.764,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.28288,\n",
       "  'epsx': 206.0007,\n",
       "  'epsy': 206.0007,\n",
       "  'epsz': 206.0007,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.7890000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8926,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64006.xml target='_blank' >JVASP-64006</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.091,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64006.zip,https://ndownloader.figshare.com/files/24865568',\n",
       "   'OPT-Bandst,JVASP-64006.zip,https://ndownloader.figshare.com/files/23976719',\n",
       "   'DFT-SCF,JVASP-64006.zip,https://ndownloader.figshare.com/files/23471930'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-7fe65ec76fbda62d',\n",
       "  'search': '-Ba-Sn-Zr'},\n",
       " {'jid': 'JVASP-63916',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TaBe',\n",
       "  'formation_energy_peratom': 1.39437,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.8914648697980345, 4.8914648697980345],\n",
       "    [4.8914648697980345, 0.0, 4.8914648697980345],\n",
       "    [4.8914648697980345, 4.8914648697980345, -0.0]],\n",
       "   'coords': [[6.115178417444458, 3.667746474015564, 3.667746474015564],\n",
       "    [6.115178417444458, 6.115178417444458, 6.115178417444458],\n",
       "    [3.667746474015564, 6.115178417444458, 3.6677464740155643],\n",
       "    [3.6677464740155643, 3.6677464740155643, 6.115178417444458],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.44573, 2.44573, 2.44573]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ta', 'Be'],\n",
       "   'abc': [6.917569, 6.917569, 6.917569],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.596,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.28694,\n",
       "  'epsx': 211.6323,\n",
       "  'epsy': 211.6323,\n",
       "  'epsz': 211.6323,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.0100000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.4613,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63916.xml target='_blank' >JVASP-63916</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.245,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63916.zip,https://ndownloader.figshare.com/files/24865376',\n",
       "   'OPT-Bandst,JVASP-63916.zip,https://ndownloader.figshare.com/files/23976140',\n",
       "   'DFT-SCF,JVASP-63916.zip,https://ndownloader.figshare.com/files/23471372'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-1ec22e6288de6ac3',\n",
       "  'search': '-Ba-Be-Ta'},\n",
       " {'jid': 'JVASP-89902',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'NdAlNi',\n",
       "  'formation_energy_peratom': -0.56556,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -4.0454544697774555],\n",
       "    [-3.5443941126461618, -6.139070351991877, 0.0],\n",
       "    [-3.5443220045896253, 6.139029352874911, 0.0]],\n",
       "   'coords': [[-2.0583027114107186, -3.5650886123007868, -2.022725],\n",
       "    [-2.972040490449104, 6.084875988037792e-05, -2.022725],\n",
       "    [-5.602637208785307, -2.573875101403144, -2.022725],\n",
       "    [-0.8079941696737156, -1.3994884217740222, 0.0],\n",
       "    [-5.472646056343026, 2.5771276604860772e-05, 0.0],\n",
       "    [-0.80797493044498, 1.3995869244967756, 0.0],\n",
       "    [-3.5442899759916964, 2.0464158423094028, 0.0],\n",
       "    [-3.544319003794539, -2.0462808699830686, 0.0],\n",
       "    [3.8985893075425915e-05, 6.752561833174522e-05, -2.022725]],\n",
       "   'elements': ['Nd', 'Nd', 'Nd', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni'],\n",
       "   'abc': [4.04545, 7.088786, 7.088716],\n",
       "   'angles': [120.0004, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -2.50184,\n",
       "  'epsx': 156.5014,\n",
       "  'epsy': 156.4972,\n",
       "  'epsz': 129.7803,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89902.xml target='_blank' >JVASP-89902</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 6.506,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078757',\n",
       "  'search': '-Al-Nd-Ni'},\n",
       " {'jid': 'JVASP-43427',\n",
       "  'spg_number': '36',\n",
       "  'spg_symbol': 'Cmc2_1',\n",
       "  'formula': 'K2O',\n",
       "  'formation_energy_peratom': -1.19689,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.106,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.2707341040724085, 0.2460181597690587],\n",
       "    [8.165875539948438, 0.0, 0.0],\n",
       "    [0.0, -1.9126759801646465, -3.8311346644018167]],\n",
       "   'coords': [[7.152065332770809, -1.909104004922902, -3.8261752527657897],\n",
       "    [5.083458041620919, 0.1509989087394018, -2.468643953780184],\n",
       "    [1.0005180416209225, 2.207051091260598, -1.1164660462198144],\n",
       "    [3.0691253327708057, -0.003575995077099399, -0.004954747234210813],\n",
       "    [2.0547666256082144, 0.14529273353782998, -2.4763803449987307],\n",
       "    [6.13770662560821, 2.2127572664621726, -1.108729655001269]],\n",
       "   'elements': ['K', 'K', 'K', 'K', 'O', 'O'],\n",
       "   'abc': [4.27781, 8.16588, 4.282044],\n",
       "   'angles': [90.0, 119.8275, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[19.1, 16.7, 16.9, 0.0, -0.1, 0.0],\n",
       "   [16.7, 49.5, 29.0, 0.0, -0.1, 0.0],\n",
       "   [16.9, 29.0, 49.4, 0.0, 0.1, -0.0],\n",
       "   [0.0, 0.0, 0.0, 17.0, 0.0, -0.1],\n",
       "   [-0.1, -0.1, 0.1, 0.0, 10.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, -0.1, -0.0, 17.3]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -1.44458,\n",
       "  'epsx': 3.4779,\n",
       "  'epsy': 3.3265,\n",
       "  'epsz': 3.326,\n",
       "  'mepsx': 2.4764,\n",
       "  'mepsy': 2.4569,\n",
       "  'mepsz': 2.4574,\n",
       "  'modes': [-0.05,\n",
       "   -0.03,\n",
       "   -0.02,\n",
       "   79.39,\n",
       "   80.89,\n",
       "   85.04,\n",
       "   133.71,\n",
       "   134.36,\n",
       "   157.67,\n",
       "   157.78,\n",
       "   157.96,\n",
       "   162.74,\n",
       "   175.37,\n",
       "   236.03,\n",
       "   237.56,\n",
       "   241.29,\n",
       "   242.62,\n",
       "   306.42],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 43.006,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.04704,\n",
       "  'dfpt_piezo_max_dij': 2.767173314291543,\n",
       "  'dfpt_piezo_max_dielectric': 10.16003126,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.26282277,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 6.89720849,\n",
       "  'max_ir_mode': 0.67,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0606,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['K',\n",
       "    'a',\n",
       "    '43.006',\n",
       "    '-0.284',\n",
       "    '-0.355',\n",
       "    '-0.284',\n",
       "    '-21.562',\n",
       "    '-0.073',\n",
       "    '-0.355',\n",
       "    '-0.073',\n",
       "    '-21.444'],\n",
       "   ['O',\n",
       "    'a',\n",
       "    '26.043',\n",
       "    '0.196',\n",
       "    '0.238',\n",
       "    '0.196',\n",
       "    '-13.144',\n",
       "    '-0.149',\n",
       "    '0.238',\n",
       "    '-0.149',\n",
       "    '-12.9']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43427.xml target='_blank' >JVASP-43427</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '36',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.411,\n",
       "  'poisson': 0.29,\n",
       "  'raw_files': ['FD-ELAST,JVASP-43427.zip,https://ndownloader.figshare.com/files/23075105',\n",
       "   'DFPT,JVASP-43427.zip,https://ndownloader.figshare.com/files/22954979',\n",
       "   'OPT-LOPTICS,JVASP-43427.zip,https://ndownloader.figshare.com/files/24812324',\n",
       "   'OPT-Bandst,JVASP-43427.zip,https://ndownloader.figshare.com/files/23945219',\n",
       "   'TBMBJ,JVASP-43427.zip,https://ndownloader.figshare.com/files/23666513',\n",
       "   'DFT-SCF,JVASP-43427.zip,https://ndownloader.figshare.com/files/23371517'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 27.02,\n",
       "  'shear_modulus_gv': 12.55,\n",
       "  'mbj_bandgap': 4.939,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-776081',\n",
       "  'search': '-K-O'},\n",
       " {'jid': 'JVASP-5485',\n",
       "  'spg_number': '186',\n",
       "  'spg_symbol': 'P6_3mc',\n",
       "  'formula': 'CdI2',\n",
       "  'formation_energy_peratom': -0.58149,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.119,\n",
       "  'atoms': {'lattice_mat': [[2.1426299016085606, -3.7111428320834863, 0.0],\n",
       "    [2.1426299016085606, 3.7111428320834863, 0.0],\n",
       "    [0.0, 0.0, 13.750836673791744]],\n",
       "   'coords': [[2.14263, -1.2370491407599762, 6.8762762766471095],\n",
       "    [2.14263, 1.237049140759976, 0.0008562813238181029],\n",
       "    [0.0, 0.0, 5.14083805275653],\n",
       "    [0.0, 0.0, 12.01625805606948],\n",
       "    [2.14263, 1.237049140759976, 8.609145664693788],\n",
       "    [2.14263, -1.2370491407599762, 1.7337256685092715]],\n",
       "   'elements': ['Cd', 'Cd', 'I', 'I', 'I', 'I'],\n",
       "   'abc': [4.285257, 4.285257, 13.75084],\n",
       "   'angles': [90.0, 90.0, 119.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 1.93,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[41.1, 16.8, 9.2, 0.0, 0.0, 0.0],\n",
       "   [16.8, 41.1, 9.2, 0.0, 0.0, 0.0],\n",
       "   [9.2, 9.2, 22.8, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 12.2, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 5.7, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 5.7]],\n",
       "  'effective_masses_300K': {'p': [4.97, 4.97, 1.67], 'n': [0.46, 0.46, 0.38]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.54601,\n",
       "  'epsx': 5.9741,\n",
       "  'epsy': 5.9741,\n",
       "  'epsz': 5.8985,\n",
       "  'mepsx': 4.5383,\n",
       "  'mepsy': 4.54,\n",
       "  'mepsz': 4.4326,\n",
       "  'modes': [-0.13,\n",
       "   -0.12,\n",
       "   -0.04,\n",
       "   17.48,\n",
       "   17.48,\n",
       "   32.92,\n",
       "   47.28,\n",
       "   47.28,\n",
       "   52.72,\n",
       "   52.72,\n",
       "   79.56,\n",
       "   79.56,\n",
       "   81.45,\n",
       "   81.45,\n",
       "   100.6,\n",
       "   106.74,\n",
       "   129.36,\n",
       "   144.02],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 52.896,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '38116',\n",
       "  'dfpt_piezo_max_eij': 0.01566,\n",
       "  'dfpt_piezo_max_dij': 2.7473684210526317,\n",
       "  'dfpt_piezo_max_dielectric': 13.646764390000001,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 5.71064037,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 7.93612621,\n",
       "  'max_ir_mode': 129.89,\n",
       "  'min_ir_mode': 53.76,\n",
       "  'n-Seebeck': -196.60666666666665,\n",
       "  'p-Seebeck': 426.20666666666665,\n",
       "  'n-powerfact': 2131.3633333333332,\n",
       "  'p-powerfact': 1430.2600000000002,\n",
       "  'ncond': 54775.09666666667,\n",
       "  'pcond': 8079.233333333334,\n",
       "  'nkappa': 194865786666666.66,\n",
       "  'pkappa': 92924084333333.33,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Cd',\n",
       "    'b',\n",
       "    '-0.725',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.725',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '1.45'],\n",
       "   ['I',\n",
       "    'a',\n",
       "    '26.447',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '26.449',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-52.896'],\n",
       "   ['I',\n",
       "    'b',\n",
       "    '25.753',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '25.755',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-51.508']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-5485.xml target='_blank' >JVASP-5485</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 84.26,\n",
       "  'spg': '186',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 5.562,\n",
       "  'poisson': 0.29,\n",
       "  'raw_files': ['FD-ELAST,JVASP-5485.zip,https://ndownloader.figshare.com/files/23069831',\n",
       "   'FD-ELAST,JVASP-5485.zip,https://ndownloader.figshare.com/files/22977851',\n",
       "   'DFPT,JVASP-5485.zip,https://ndownloader.figshare.com/files/22944515',\n",
       "   'OPT-LOPTICS,JVASP-5485.zip,https://ndownloader.figshare.com/files/24041264',\n",
       "   'OPT-Bandst,JVASP-5485.zip,https://ndownloader.figshare.com/files/23724059',\n",
       "   'TBMBJ,JVASP-5485.zip,https://ndownloader.figshare.com/files/23572145',\n",
       "   'DFT-SCF,JVASP-5485.zip,https://ndownloader.figshare.com/files/23132678'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 19.49,\n",
       "  'shear_modulus_gv': 9.37,\n",
       "  'mbj_bandgap': 3.362,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-28248',\n",
       "  'search': '-Cd-I'},\n",
       " {'jid': 'JVASP-49894',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'PrTiO3',\n",
       "  'formation_energy_peratom': -3.33859,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.934840743374984, 0.0, 0.0],\n",
       "    [0.0, 3.934840743374984, 0.0],\n",
       "    [-0.0, -0.0, 3.934840743374984]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.96742, 1.96742, 1.96742],\n",
       "    [0.0, 1.96742, 1.96742],\n",
       "    [1.96742, 0.0, 1.96742],\n",
       "    [1.96742, 1.96742, 0.0]],\n",
       "   'elements': ['Pr', 'Ti', 'O', 'O', 'O'],\n",
       "   'abc': [3.93484, 3.93484, 3.93484],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.43,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -6.733,\n",
       "  'epsx': 45.6265,\n",
       "  'epsy': 45.6265,\n",
       "  'epsz': 45.6265,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 22.48,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -21.52,\n",
       "  'p-Seebeck': -21.74,\n",
       "  'n-powerfact': 1978.84,\n",
       "  'p-powerfact': 1999.25,\n",
       "  'ncond': 4271474.4,\n",
       "  'pcond': 4231230.7,\n",
       "  'nkappa': 6240169500000000.0,\n",
       "  'pkappa': 6185391700000000.0,\n",
       "  'ehull': 0.0444,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Pr',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['Ti',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-22.48',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '11.24',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '11.24']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-49894.xml target='_blank' >JVASP-49894</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.454,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-49894.zip,https://ndownloader.figshare.com/files/24826439',\n",
       "   'OPT-Bandst,JVASP-49894.zip,https://ndownloader.figshare.com/files/23947628',\n",
       "   'DFT-SCF,JVASP-49894.zip,https://ndownloader.figshare.com/files/23422775'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-754696',\n",
       "  'search': '-O-Pr-Ti'},\n",
       " {'jid': 'JVASP-2017',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'LiCoO2',\n",
       "  'formation_energy_peratom': -1.67424,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.005,\n",
       "  'atoms': {'lattice_mat': [[2.719107444543845,\n",
       "     -0.0026368620468886,\n",
       "     4.091454210468751],\n",
       "    [1.2336111436928858, 2.4231705252007414, 4.09145421041583],\n",
       "    [-0.0043067956393876, -0.0026368651011636, 4.912588639904387]],\n",
       "   'coords': [[1.9742050000000002, 1.208945, 6.547745],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.0266700367557504, 0.6287024942117247, 3.4051041304288234],\n",
       "    [2.92173996324425, 1.7891875057882751, 9.690385869571177]],\n",
       "   'elements': ['Li', 'Co', 'O', 'O'],\n",
       "   'abc': [4.912589, 4.912587, 4.912593],\n",
       "   'angles': [33.6576, 33.6576, 33.6576],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[356.5, 107.5, 71.3, 0.0, 5.0, 0.0],\n",
       "   [107.5, 356.5, 71.3, 0.0, -5.0, 0.0],\n",
       "   [71.3, 71.3, 224.7, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 124.5, 0.0, 5.0],\n",
       "   [5.0, -5.0, 0.0, 0.0, 59.8, 0.0],\n",
       "   [0.0, 0.0, 0.0, 5.0, 0.0, 59.8]],\n",
       "  'effective_masses_300K': {'p': [4.32, 4.25, 5.36], 'n': [1.55, 1.53, 1.91]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1150,\n",
       "  'optb88vdw_total_energy': -4.60248,\n",
       "  'epsx': 10.9276,\n",
       "  'epsy': 11.1483,\n",
       "  'epsz': 7.3967,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.04,\n",
       "   -0.04,\n",
       "   0.03,\n",
       "   233.51,\n",
       "   233.51,\n",
       "   384.85,\n",
       "   453.11,\n",
       "   453.11,\n",
       "   522.18,\n",
       "   522.18,\n",
       "   525.01,\n",
       "   579.63],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 22.495,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '246411,246412,246413,246414,155284,29225,182442,182443,182444,51759,51381,51382,182346,164801,164802,160714,98270,164320,161384,156395,172909,51182,180989',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 18.379257459999998,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 9.6708458,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 8.70841166,\n",
       "  'max_ir_mode': 1.95,\n",
       "  'min_ir_mode': 0.18,\n",
       "  'n-Seebeck': -419.7633333333333,\n",
       "  'p-Seebeck': 460.3433333333333,\n",
       "  'n-powerfact': 2289.786666666667,\n",
       "  'p-powerfact': 995.8633333333333,\n",
       "  'ncond': 12995.686666666666,\n",
       "  'pcond': 4689.006666666667,\n",
       "  'nkappa': 149722653333333.28,\n",
       "  'pkappa': 62375503666666.664,\n",
       "  'ehull': 0.0227,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'b',\n",
       "    '-0.152',\n",
       "    '0.03',\n",
       "    '0.161',\n",
       "    '0.03',\n",
       "    '-0.182',\n",
       "    '0.099',\n",
       "    '0.161',\n",
       "    '0.099',\n",
       "    '0.334'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '10.225',\n",
       "    '-2.004',\n",
       "    '-10.851',\n",
       "    '-2.004',\n",
       "    '12.27',\n",
       "    '-6.645',\n",
       "    '-10.851',\n",
       "    '-6.645',\n",
       "    '-22.495'],\n",
       "   ['Co',\n",
       "    'a',\n",
       "    '-2.694',\n",
       "    '0.527',\n",
       "    '2.86',\n",
       "    '0.527',\n",
       "    '-3.233',\n",
       "    '1.751',\n",
       "    '2.86',\n",
       "    '1.751',\n",
       "    '5.927']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-2017.xml target='_blank' >JVASP-2017</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.009,\n",
       "  'poisson': 0.26,\n",
       "  'raw_files': ['FD-ELAST,JVASP-2017.zip,https://ndownloader.figshare.com/files/22976552',\n",
       "   'DFPT,JVASP-2017.zip,https://ndownloader.figshare.com/files/22942544',\n",
       "   'OPT-LOPTICS,JVASP-2017.zip,https://ndownloader.figshare.com/files/24037016',\n",
       "   'OPT-Bandst,JVASP-2017.zip,https://ndownloader.figshare.com/files/23712086',\n",
       "   'DFT-SCF,JVASP-2017.zip,https://ndownloader.figshare.com/files/23152790'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 159.77,\n",
       "  'shear_modulus_gv': 94.66,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-24850',\n",
       "  'search': '-Co-Li-O'},\n",
       " {'jid': 'JVASP-36921',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'NiAgF3',\n",
       "  'formation_energy_peratom': -1.43128,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.317,\n",
       "  'atoms': {'lattice_mat': [[3.978136676757715,\n",
       "     -0.0087980218647818,\n",
       "     -0.0005667435549354],\n",
       "    [0.0100771455321899, 3.978358660418335, -0.0048882128285876],\n",
       "    [0.0018241779188579, 0.0042503390174209, 3.9779052855004067]],\n",
       "   'coords': [[2.042293144582928, 1.995371958776058, 1.9862139685083269],\n",
       "    [0.04774760398871751, 0.007739495116788647, -2.706737961987298e-06],\n",
       "    [2.041852684742309, 1.9919021212871686, -0.0027329684167304805],\n",
       "    [0.05348124382886179, 1.999007885358532, 1.986623687870021],\n",
       "    [2.038458628637179, 0.005957127131452939, 1.9884859333663267]],\n",
       "   'elements': ['Ni', 'Ag', 'F', 'F', 'F'],\n",
       "   'abc': [3.97815, 3.978376, 3.977913],\n",
       "   'angles': [90.0091, 89.9821, 89.9816],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.984,\n",
       "  'spillage': 0.085,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 0.3543,\n",
       "  'maxdiff_bz': 0.3142,\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -1.51687,\n",
       "  'epsx': 16.6807,\n",
       "  'epsy': 16.6783,\n",
       "  'epsz': 16.6831,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.95,\n",
       "  'max_efg': 98.114,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0508,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Ni',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '0.032',\n",
       "    '0.031',\n",
       "    '0.032',\n",
       "    '0.06',\n",
       "    '-0.016',\n",
       "    '0.031',\n",
       "    '-0.016',\n",
       "    '-0.06'],\n",
       "   ['Ag',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '0.042',\n",
       "    '0.041',\n",
       "    '0.042',\n",
       "    '0.005',\n",
       "    '-0.021',\n",
       "    '0.041',\n",
       "    '-0.021',\n",
       "    '-0.006'],\n",
       "   ['F',\n",
       "    'd',\n",
       "    '-49.062',\n",
       "    '-0.06',\n",
       "    '0.112',\n",
       "    '-0.06',\n",
       "    '-49.052',\n",
       "    '0.134',\n",
       "    '0.112',\n",
       "    '0.134',\n",
       "    '98.114']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-36921.xml target='_blank' >JVASP-36921</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.897,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-36921.zip,https://ndownloader.figshare.com/files/24288977',\n",
       "   'OPT-Bandst,JVASP-36921.zip,https://ndownloader.figshare.com/files/23883965',\n",
       "   'TBMBJ,JVASP-36921.zip,https://ndownloader.figshare.com/files/23640440',\n",
       "   'DFT-SCF,JVASP-36921.zip,https://ndownloader.figshare.com/files/23352353'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-998365',\n",
       "  'search': '-Ag-F-Ni'},\n",
       " {'jid': 'JVASP-3396',\n",
       "  'spg_number': '121',\n",
       "  'spg_symbol': 'I-42m',\n",
       "  'formula': 'K3CrO4',\n",
       "  'formation_energy_peratom': -2.00963,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.201286273999896,\n",
       "     0.5806701924777505,\n",
       "     -2.4217891744448212],\n",
       "    [-3.2569525994489257, 4.676982294120101, -0.879612805199308],\n",
       "    [0.4043669265289017, -0.5806701994121591, 5.723192143210682]],\n",
       "   'coords': [[0.2590250000000003, 3.6529025, -0.439805],\n",
       "    [2.0896850000000002, 1.0240775000000002, 2.8615949999999994],\n",
       "    [-1.4262899999999998, 2.0481550000000004, 2.4217899999999997],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.7826135969811552, 4.432320534917781, 3.0953884599776016],\n",
       "    [0.23399323686974047, -0.3360105349266615, 4.026912228401158],\n",
       "    [-2.293154527861476, 3.292969845694479, -0.5305291482710723],\n",
       "    [0.7726776940105847, 1.3840101543143977, 0.6735984598923144]],\n",
       "   'elements': ['K', 'K', 'K', 'Cr', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [5.766772, 5.766765, 5.766767],\n",
       "   'angles': [105.8217, 111.3262, 111.3262],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 1.08,\n",
       "  'magmom_oszicar': 1.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[82.2, 13.9, 23.2, 0.0, 0.0, 0.0],\n",
       "   [13.9, 82.2, 23.2, 0.0, 0.0, 0.0],\n",
       "   [23.2, 23.2, 47.5, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, -17.4, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -1.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, -1.0]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -3.94826,\n",
       "  'epsx': 4.8137,\n",
       "  'epsy': 4.5654,\n",
       "  'epsz': 4.3735,\n",
       "  'mepsx': 7.5028,\n",
       "  'mepsy': 6.2552,\n",
       "  'mepsz': 5.7705,\n",
       "  'modes': [-0.19,\n",
       "   -0.19,\n",
       "   -0.07,\n",
       "   40.02,\n",
       "   63.39,\n",
       "   110.24,\n",
       "   125.71,\n",
       "   132.69,\n",
       "   174.28,\n",
       "   228.98,\n",
       "   244.48,\n",
       "   264.21,\n",
       "   325.93,\n",
       "   362.6,\n",
       "   375.99,\n",
       "   751.58,\n",
       "   759.05,\n",
       "   779.28],\n",
       "  'magmom_outcar': 0.918,\n",
       "  'max_efg': 36.464,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '108934',\n",
       "  'dfpt_piezo_max_eij': 0.28351,\n",
       "  'dfpt_piezo_max_dij': 232.16,\n",
       "  'dfpt_piezo_max_dielectric': 17.27704371,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 4.65743059,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 13.53009003,\n",
       "  'max_ir_mode': 1.8,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 34.31666666666667,\n",
       "  'p-Seebeck': 30.983333333333338,\n",
       "  'n-powerfact': 108.36333333333334,\n",
       "  'p-powerfact': 96.78333333333335,\n",
       "  'ncond': 69400.23999999999,\n",
       "  'pcond': 70063.34999999999,\n",
       "  'nkappa': 56278243333333.35,\n",
       "  'pkappa': 56157640333333.336,\n",
       "  'ehull': 0.0002,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['O',\n",
       "    'i',\n",
       "    '25.902',\n",
       "    '6.341',\n",
       "    '-16.114',\n",
       "    '6.341',\n",
       "    '-16.86',\n",
       "    '-7.177',\n",
       "    '-16.114',\n",
       "    '-7.177',\n",
       "    '-9.042'],\n",
       "   ['K',\n",
       "    'd',\n",
       "    '-14.682',\n",
       "    '-21.475',\n",
       "    '-25.394',\n",
       "    '-21.475',\n",
       "    '1.202',\n",
       "    '36.464',\n",
       "    '-25.394',\n",
       "    '36.464',\n",
       "    '13.48'],\n",
       "   ['K',\n",
       "    'b',\n",
       "    '8.71',\n",
       "    '12.741',\n",
       "    '15.064',\n",
       "    '12.741',\n",
       "    '-0.713',\n",
       "    '-21.633',\n",
       "    '15.064',\n",
       "    '-21.633',\n",
       "    '-7.997'],\n",
       "   ['Cr',\n",
       "    'a',\n",
       "    '11.75',\n",
       "    '17.188',\n",
       "    '20.321',\n",
       "    '17.188',\n",
       "    '-0.963',\n",
       "    '-29.187',\n",
       "    '20.321',\n",
       "    '-29.187',\n",
       "    '-10.787']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-3396.xml target='_blank' >JVASP-3396</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '121',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 2.632,\n",
       "  'poisson': 0.48,\n",
       "  'raw_files': ['FD-ELAST,JVASP-3396.zip,https://ndownloader.figshare.com/files/22977533',\n",
       "   'DFPT,JVASP-3396.zip,https://ndownloader.figshare.com/files/22943585',\n",
       "   'OPT-LOPTICS,JVASP-3396.zip,https://ndownloader.figshare.com/files/24040391',\n",
       "   'OPT-Bandst,JVASP-3396.zip,https://ndownloader.figshare.com/files/23714453',\n",
       "   'TBMBJ,JVASP-3396.zip,https://ndownloader.figshare.com/files/23571518',\n",
       "   'DFT-SCF,JVASP-3396.zip,https://ndownloader.figshare.com/files/23153951'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 36.94,\n",
       "  'shear_modulus_gv': 6.23,\n",
       "  'mbj_bandgap': 3.55,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19414',\n",
       "  'search': '-Cr-K-O'},\n",
       " {'jid': 'JVASP-15528',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'LiGa2Pd',\n",
       "  'formation_energy_peratom': -0.50139,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.787791162027802,\n",
       "     -2.962254e-10,\n",
       "     2.186882778960666],\n",
       "    [1.2625970537299833, 3.5711639880682235, 2.186882778960666],\n",
       "    [-8.378517e-10, -5.924507e-10, 4.373764560823735]],\n",
       "   'coords': [[2.525195, 1.78558, 4.37376],\n",
       "    [1.2625975, 0.89279, 2.18688],\n",
       "    [3.7877925, 2.67837, 6.560639999999999],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Li', 'Ga', 'Ga', 'Pd'],\n",
       "   'abc': [4.373762, 4.373761, 4.37376],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.216,\n",
       "  'elastic_tensor': [[92.6, 76.4, 76.4, -0.0, 0.0, 0.0],\n",
       "   [76.4, 92.6, 76.4, -0.0, -0.0, -0.0],\n",
       "   [76.4, 76.4, 92.6, 0.0, -0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 55.1, -0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, -0.0, 55.1, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, -0.0, 55.1]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 1.0768,\n",
       "  'maxdiff_bz': 1.2123,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -0.99373,\n",
       "  'epsx': 151.3756,\n",
       "  'epsy': 151.3756,\n",
       "  'epsz': 151.3756,\n",
       "  'mepsx': 69.0861,\n",
       "  'mepsy': 69.0865,\n",
       "  'mepsz': 69.0896,\n",
       "  'modes': [0.04,\n",
       "   0.04,\n",
       "   0.04,\n",
       "   30.83,\n",
       "   104.7,\n",
       "   117.31,\n",
       "   118.59,\n",
       "   130.86,\n",
       "   139.75,\n",
       "   145.41,\n",
       "   159.68,\n",
       "   320.43,\n",
       "   327.05,\n",
       "   340.07],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '106712,107092',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -1.49,\n",
       "  'p-Seebeck': -1.53,\n",
       "  'n-powerfact': 24.76,\n",
       "  'p-powerfact': 26.149999999999995,\n",
       "  'ncond': 11166951.333333334,\n",
       "  'pcond': 11153870.333333334,\n",
       "  'nkappa': 1.6312747666666666e+16,\n",
       "  'pkappa': 1.6302533666666666e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15528.xml target='_blank' >JVASP-15528</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 7.096,\n",
       "  'poisson': 0.35,\n",
       "  'raw_files': ['FD-ELAST,JVASP-15528.zip,https://ndownloader.figshare.com/files/22987463',\n",
       "   'OPT-LOPTICS,JVASP-15528.zip,https://ndownloader.figshare.com/files/24245567',\n",
       "   'OPT-Bandst,JVASP-15528.zip,https://ndownloader.figshare.com/files/23812748',\n",
       "   'TBMBJ,JVASP-15528.zip,https://ndownloader.figshare.com/files/23608565',\n",
       "   'DFT-SCF,JVASP-15528.zip,https://ndownloader.figshare.com/files/23261267'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 81.8,\n",
       "  'shear_modulus_gv': 36.3,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-5159',\n",
       "  'search': '-Ga-Li-Pd'},\n",
       " {'jid': 'JVASP-18822',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Zn2AgAu',\n",
       "  'formation_energy_peratom': -0.14316,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.894897524542113,\n",
       "     1.1538987e-09,\n",
       "     2.248719781004272],\n",
       "    [1.2982988436898502, 3.6721439152078457, 2.248719781004272],\n",
       "    [0.0, -0.0, 4.497439562008544]],\n",
       "   'coords': [[3.8949, 2.754105, 6.74616],\n",
       "    [1.2983, 0.918035, 2.24872],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.5966, 1.83607, 4.49744]],\n",
       "   'elements': ['Zn', 'Zn', 'Ag', 'Au'],\n",
       "   'abc': [4.497442, 4.497437, 4.49744],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.057,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 95,\n",
       "  'maxdiff_mesh': 0.4798,\n",
       "  'maxdiff_bz': 0.6166,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.85486,\n",
       "  'epsx': 67.3962,\n",
       "  'epsy': 67.3962,\n",
       "  'epsz': 67.3962,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '57340',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 0.11,\n",
       "  'p-Seebeck': 0.08,\n",
       "  'n-powerfact': 0.21,\n",
       "  'p-powerfact': 0.10000000000000002,\n",
       "  'ncond': 16416916.336666666,\n",
       "  'pcond': 16418262.0,\n",
       "  'nkappa': 2.4005838e+16,\n",
       "  'pkappa': 2.4007805000000004e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-18822.xml target='_blank' >JVASP-18822</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 11.246,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-18822.zip,https://ndownloader.figshare.com/files/24261071',\n",
       "   'OPT-Bandst,JVASP-18822.zip,https://ndownloader.figshare.com/files/23832407',\n",
       "   'DFT-SCF,JVASP-18822.zip,https://ndownloader.figshare.com/files/23265683'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-31171',\n",
       "  'search': '-Ag-Au-Zn'},\n",
       " {'jid': 'JVASP-42402',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'Li6TeO6',\n",
       "  'formation_energy_peratom': -1.91792,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.343,\n",
       "  'atoms': {'lattice_mat': [[5.628873074542602,\n",
       "     0.0140062854012641,\n",
       "     0.0141538688013998],\n",
       "    [2.6817709539471233, 4.948951114736903, 0.007306852338163],\n",
       "    [2.6781602266937043, 1.6060563895725575, 4.683203931650684]],\n",
       "   'coords': [[7.228581636839526, 2.8698542130014015, 1.3475187774887218],\n",
       "    [5.038066904371257, 3.681602200107847, 0.3971428911790091],\n",
       "    [5.628332118326622, 1.243316951544876, 2.422219245347329],\n",
       "    [5.3604678816733795, 5.325703048455125, 2.282440754652672],\n",
       "    [5.950733095628741, 2.887417799892152, 4.3075171088209885],\n",
       "    [3.7602183631604755, 3.699165786998599, 3.3571412225112787],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [5.694088940011639, 1.9052182591938764, 0.5072085792490747],\n",
       "    [6.614285724372846, 4.765262825828393, 0.9740413417656053],\n",
       "    [7.329110185622258, 2.0714041401845478, 3.065177553387875],\n",
       "    [3.659689814377743, 4.497615859815455, 1.6394824466121274],\n",
       "    [4.374514275627156, 1.8037571741716072, 3.7306186582343948],\n",
       "    [5.294711059988361, 4.663801740806125, 4.197451420750927]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Te',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.628905, 5.628859, 5.628884],\n",
       "   'angles': [61.4046, 61.4068, 61.4046],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 20.97,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -3.91845,\n",
       "  'epsx': 3.2896,\n",
       "  'epsy': 3.2596,\n",
       "  'epsz': 3.2515,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0596,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42402.xml target='_blank' >JVASP-42402</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.386,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-42402.zip,https://ndownloader.figshare.com/files/24809477',\n",
       "   'OPT-Bandst,JVASP-42402.zip,https://ndownloader.figshare.com/files/23938352',\n",
       "   'TBMBJ,JVASP-42402.zip,https://ndownloader.figshare.com/files/23671814',\n",
       "   'DFT-SCF,JVASP-42402.zip,https://ndownloader.figshare.com/files/23376242'],\n",
       "  'nat': 13,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-782005',\n",
       "  'search': '-Li-O-Te'},\n",
       " {'jid': 'JVASP-90857',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'GeTe',\n",
       "  'formation_energy_peratom': -0.09429,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.644,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.247009671289688, -3e-16],\n",
       "    [0.0, -2.3e-15, 4.345125364199845],\n",
       "    [12.161325171815756, 0.0, 0.0]],\n",
       "   'coords': [[7.718148495300673, 1.0617525, 0.8842257190711237],\n",
       "    [1.6374834953006718, 1.0617525, 1.2883392809288765],\n",
       "    [4.443181504699326, 3.1852575000000005, 3.460904280928878],\n",
       "    [10.523846504699327, 3.1852575000000005, 3.056790719071122],\n",
       "    [10.627586797169462, 1.0617525, 1.1064343800915413],\n",
       "    [4.546921797169474, 1.0617525, 1.066130619908459],\n",
       "    [1.5337432028305262, 3.1852575000000005, 3.2386956199084587],\n",
       "    [7.614408202830536, 3.1852575000000005, 3.2789993800915416]],\n",
       "   'elements': ['Ge', 'Ge', 'Ge', 'Ge', 'Te', 'Te', 'Te', 'Te'],\n",
       "   'abc': [4.24701, 4.34513, 12.16133],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -1.23468,\n",
       "  'epsx': 53.5756,\n",
       "  'epsy': 48.7431,\n",
       "  'epsz': 42.7077,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0161,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90857.xml target='_blank' >JVASP-90857</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.926,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1080459',\n",
       "  'search': '-Ge-Te'},\n",
       " {'jid': 'JVASP-98355',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'BaAl4O7',\n",
       "  'formation_energy_peratom': -3.31129,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.798,\n",
       "  'atoms': {'lattice_mat': [[12.86049066294542, 0.0, 0.0],\n",
       "    [0.0, 9.239364287772512, 0.0],\n",
       "    [0.0, 0.0, 5.5864420055705715]],\n",
       "   'coords': [[0.0, 1.7667489228709303, 4.941974614904006],\n",
       "    [6.430245, 6.386428922870929, 0.6444653850959906],\n",
       "    [0.0, 7.231991992543224, 2.148815436791306],\n",
       "    [6.430245, 2.6123119925432268, 3.4376245632086926],\n",
       "    [1.5836472987594568, 5.0978617096386545, 4.911042700118423],\n",
       "    [11.276842701240547, 5.0978617096386545, 4.911042700118423],\n",
       "    [4.846597701240547, 0.4781817096386506, 0.6753972998815747],\n",
       "    [1.5836810106843575, 3.9009102584838464, 2.1178255998681976],\n",
       "    [11.27680898931564, 3.9009102584838464, 2.1178255998681976],\n",
       "    [4.846563989315643, 8.520590258483848, 3.4686144001318016],\n",
       "    [8.013926010684362, 8.520590258483848, 3.4686144001318016],\n",
       "    [8.013892298759455, 0.4781817096386506, 0.6753972998815747],\n",
       "    [8.680042839367156, 3.684166151521743, 0.3789531623974291],\n",
       "    [2.249797839367157, 8.303846151521745, 5.207486837602571],\n",
       "    [10.610692160632846, 8.303846151521745, 5.207486837602571],\n",
       "    [4.180389082204055, 5.314666860249831, 3.1721643932466828],\n",
       "    [8.680100917795944, 5.314666860249831, 3.1721643932466828],\n",
       "    [2.249855917795945, 0.6949868602498308, 2.4142756067533155],\n",
       "    [10.610634082204058, 0.6949868602498308, 2.4142756067533155],\n",
       "    [4.180447160632842, 3.684166151521743, 0.3789531623974291],\n",
       "    [4.8087368075891375, 4.268537517217302, 1.9082027106724848],\n",
       "    [11.238945518411015, 0.11061936321871964, 0.8850485457370527],\n",
       "    [1.621544481588983, 0.11061936321871964, 0.8850485457370527],\n",
       "    [8.051789481588987, 4.730299363218721, 4.701391454262946],\n",
       "    [4.808700518411015, 4.730299363218721, 4.701391454262946],\n",
       "    [1.7146723825551258, 6.690555701939673, 5.572448028761212],\n",
       "    [4.715572617444877, 2.070875701939676, 0.013991971238786803],\n",
       "    [11.145817617444878, 6.690555701939673, 5.572448028761212],\n",
       "    [6.430245, 9.130184809989082, 1.1094959458934308],\n",
       "    [0.0, 4.510504809989079, 4.4769440541065695],\n",
       "    [8.051753192410862, 4.268537517217302, 1.9082027106724848],\n",
       "    [8.144917382555123, 2.070875701939676, 0.013991971238786803],\n",
       "    [1.6215081924108612, 8.888217517217303, 3.678237289327514],\n",
       "    [2.3834470291719407, 3.932006122539146, 0.46676434175321735],\n",
       "    [4.715454107502822, 6.927929716134438, 2.807183966722878],\n",
       "    [8.145035892497178, 6.927929716134438, 2.807183966722878],\n",
       "    [1.714790892497177, 2.3082497161344375, 2.779256033277121],\n",
       "    [11.145699107502823, 2.3082497161344375, 2.779256033277121],\n",
       "    [2.3834146875104882, 5.06678158177881, 3.259993478420031],\n",
       "    [10.477075312489506, 5.06678158177881, 3.259993478420031],\n",
       "    [4.046830312489512, 0.4471015817788076, 2.326446521579967],\n",
       "    [8.813659687510494, 0.4471015817788076, 2.326446521579967],\n",
       "    [6.430245, 9.10779998795876, 3.9026896142172682],\n",
       "    [10.477042970828062, 3.932006122539146, 0.46676434175321735],\n",
       "    [4.046797970828057, 8.551686122539152, 5.119675658246783],\n",
       "    [8.813692029171937, 8.551686122539152, 5.119675658246783],\n",
       "    [11.238981807589138, 8.888217517217303, 3.678237289327514],\n",
       "    [0.0, 4.488119987958764, 1.6837503857827305]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [12.86049, 9.23936, 5.58644],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.90463,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0004,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98355.xml target='_blank' >JVASP-98355</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.575,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 48,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1019534',\n",
       "  'search': '-Al-Ba-O'},\n",
       " {'jid': 'JVASP-98801',\n",
       "  'spg_number': '43',\n",
       "  'spg_symbol': 'Fdd2',\n",
       "  'formula': 'V2CdP2O10',\n",
       "  'formation_energy_peratom': -2.26979,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.387,\n",
       "  'atoms': {'lattice_mat': [[6.629685535559949,\n",
       "     0.0408392283969418,\n",
       "     -1.4772992836781438],\n",
       "    [-3.4064431397699066, 5.687753642431939, -1.4772992832223337],\n",
       "    [-0.001114914704947, -0.0019815185653194, 8.783905717891681]],\n",
       "   'coords': [[-0.6541764751234365, 2.071551876800604, 5.806731438738034],\n",
       "    [1.2133332261182301, 4.7931735480760125, -0.06252356126170652],\n",
       "    [2.958035350969965, 2.0230233554826254, 0.8643232008138624],\n",
       "    [2.702150649728298, 2.165696684207223, 5.256278200813603],\n",
       "    [3.219461897195419, 5.721857513271867, -2.9511276262943085],\n",
       "    [-0.9017506028045823, 4.268300013271866, 2.9181273737056905],\n",
       "    [2.531424781612181, 4.502730473756995, 2.805248248298849],\n",
       "    [-1.5855102216875823, 3.0493707560299614, -0.10940675170105371],\n",
       "    [0.6531608300229277, 1.15713518632302, 3.0584860736943327],\n",
       "    [-0.2479691666773084, 5.4339499040500545, 5.973141073694229],\n",
       "    [-0.7114945602583871, 4.286443493992993, 0.17634998282079756],\n",
       "    [3.03792300202255, 5.649705113837696, -0.26703852534145067],\n",
       "    [1.102113133573794, 5.244677231664084, -2.0421970365833055],\n",
       "    [1.8697064121518876, 3.275062130344819, -0.2504228712372289],\n",
       "    [4.587080611185224, 2.5320201262076543, -0.22734122402028012],\n",
       "    [2.2077086423749956, 0.5684040750562935, -0.40656908394658453],\n",
       "    [1.1987276923906465, 4.646127158708297, 2.004415651047522],\n",
       "    [1.2978242622565017, 2.3544922777963575, 6.129790643169209],\n",
       "    [1.1739991040677948, 1.7665173267568475, 1.7419418948148364],\n",
       "    [2.2915966875766034, 3.8222905112363037, 4.164613775979462],\n",
       "    [-0.7722780679017462, 1.9827383850471736, 7.873670651047682],\n",
       "    [4.337231917634155, 1.8853866024272978, 4.141532128762811],\n",
       "    [3.4089679593261972, 0.5076916855812125, 6.133896894815184],\n",
       "    [-0.21053329785100428, 2.210857238224459, 3.8270579634166144],\n",
       "    [-0.08815060463867952, 0.16332279634825392, 6.045604982821144],\n",
       "    [3.516963191560974, 3.6655587781251366, 1.9249874992525147],\n",
       "    [3.815941760136178, 3.496033784685513, 6.316942499252437],\n",
       "    [1.8483278820826026, 0.769310301395169, 3.9853859160535743],\n",
       "    [3.8483637567742353, 0.9207128057138799, 1.7378356431691695],\n",
       "    [-0.8691859215860626, 4.075680498866344, 5.602216474658284]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.792413, 6.792404, 8.78391],\n",
       "   'angles': [102.5692, 102.5691, 115.9225],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.54133,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.6940000000000004,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '72467',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98801.xml target='_blank' >JVASP-98801</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '43',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.358,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 30,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-565358',\n",
       "  'search': '-Cd-O-P-V'},\n",
       " {'jid': 'JVASP-49776',\n",
       "  'spg_number': '72',\n",
       "  'spg_symbol': 'Ibam',\n",
       "  'formula': 'Na3CuO2',\n",
       "  'formation_energy_peratom': -1.28752,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.422,\n",
       "  'atoms': {'lattice_mat': [[-5.2983347995314904,\n",
       "     0.0001247902746536,\n",
       "     -0.0039559073739803],\n",
       "    [-0.000171952589458, -5.943557146432056, -0.0021649993458011],\n",
       "    [2.645407842348986, 2.969213760296946, 5.251532246108507]],\n",
       "   'coords': [[-2.6635060626437115, -1.487212787467842, 2.751258653221575],\n",
       "    [-2.6616023517554166, -1.4857492571625792, 0.002326593339150676],\n",
       "    [-2.6613592611426573, -4.457522304039261, 0.0012474541426688414],\n",
       "    [-2.663769959583143, 1.4846063414733697, 2.752334123454906],\n",
       "    [-0.014169987716090581, -1.4866612114877378, 2.50372230416407],\n",
       "    [-0.01456451634210423, -4.4583496497239805, 2.5028005609626183],\n",
       "    [-0.012261984830296384, 0.00021693222219343992, 0.0048440301370862165],\n",
       "    [-0.012395958037102535, -2.9716940299654167, 0.003719752308266231],\n",
       "    [-3.9684408497064476, -2.9722250172723577, 1.3276355753422102],\n",
       "    [-1.3565350108117233, -0.00044249778441054913, 1.3306884118669777],\n",
       "    [-1.3211641128206546, -2.973496460655974, 3.9244010804791642],\n",
       "    [1.29072078211928, -0.0018157510360203176, 3.927431028361261]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.298331, 5.94356, 6.587334],\n",
       "   'angles': [116.8108, 113.7143, 89.9996],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 23.37,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[108.3, 26.8, 35.9, 0.0, -0.0, -0.0],\n",
       "   [26.8, 89.4, 30.0, 0.0, -0.0, -0.0],\n",
       "   [35.9, 30.0, 110.0, 0.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 28.9, 0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 22.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 0.0, 35.5]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -1.79263,\n",
       "  'epsx': 3.8919,\n",
       "  'epsy': 4.0479,\n",
       "  'epsz': 3.8986,\n",
       "  'mepsx': 2.8237,\n",
       "  'mepsy': 3.1085,\n",
       "  'mepsz': 2.8305,\n",
       "  'modes': [-0.25,\n",
       "   -0.21,\n",
       "   -0.11,\n",
       "   69.45,\n",
       "   79.58,\n",
       "   97.12,\n",
       "   102.14,\n",
       "   104.03,\n",
       "   107.13,\n",
       "   112.42,\n",
       "   113.22,\n",
       "   126.66,\n",
       "   129.8,\n",
       "   132.17,\n",
       "   132.4,\n",
       "   139.79,\n",
       "   140.32,\n",
       "   147.19,\n",
       "   147.33,\n",
       "   148.27,\n",
       "   160.26,\n",
       "   163.47,\n",
       "   164.41,\n",
       "   171.43,\n",
       "   172.0,\n",
       "   184.68,\n",
       "   189.52,\n",
       "   190.32,\n",
       "   191.25,\n",
       "   195.25,\n",
       "   203.24,\n",
       "   204.89,\n",
       "   209.76,\n",
       "   216.67,\n",
       "   217.8,\n",
       "   226.01,\n",
       "   226.57,\n",
       "   234.98,\n",
       "   240.73,\n",
       "   245.6,\n",
       "   252.04,\n",
       "   254.23,\n",
       "   264.35,\n",
       "   271.15,\n",
       "   286.17,\n",
       "   289.04,\n",
       "   296.32,\n",
       "   301.73,\n",
       "   302.41,\n",
       "   305.65,\n",
       "   313.79,\n",
       "   318.53,\n",
       "   319.58,\n",
       "   326.79,\n",
       "   331.96,\n",
       "   338.46,\n",
       "   339.81,\n",
       "   343.35,\n",
       "   344.28,\n",
       "   346.08,\n",
       "   349.04,\n",
       "   353.21,\n",
       "   357.62,\n",
       "   388.18,\n",
       "   452.75,\n",
       "   455.98,\n",
       "   492.23,\n",
       "   503.68,\n",
       "   506.88,\n",
       "   508.98,\n",
       "   516.39,\n",
       "   550.68],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-49776.xml target='_blank' >JVASP-49776</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '72',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.306,\n",
       "  'poisson': 0.26,\n",
       "  'raw_files': ['FD-ELAST,JVASP-49776.zip,https://ndownloader.figshare.com/files/23069549',\n",
       "   'OPT-LOPTICS,JVASP-49776.zip,https://ndownloader.figshare.com/files/24825659',\n",
       "   'OPT-Bandst,JVASP-49776.zip,https://ndownloader.figshare.com/files/23947163',\n",
       "   'TBMBJ,JVASP-49776.zip,https://ndownloader.figshare.com/files/23670257',\n",
       "   'DFT-SCF,JVASP-49776.zip,https://ndownloader.figshare.com/files/23422163'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 54.79,\n",
       "  'shear_modulus_gv': 31.61,\n",
       "  'mbj_bandgap': 1.982,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-754352',\n",
       "  'search': '-Cu-Na-O'},\n",
       " {'jid': 'JVASP-98091',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'SrV6O11',\n",
       "  'formation_energy_peratom': -2.21568,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.972979178652287, 0.0, 0.0],\n",
       "    [-2.9864895893261436, 5.172751462551719, -0.0],\n",
       "    [-0.0, 0.0, 13.319984866627925]],\n",
       "   'coords': [[2.986492986489971, 1.7242482757500166, 9.989984999999999],\n",
       "    [-2.986489971147748e-06, 3.4485017242499834, 3.329995],\n",
       "    [2.98649, 0.0, 6.65999],\n",
       "    [-1.493245, 2.586375, 6.65999],\n",
       "    [0.0, 0.0, 8.58429597817461],\n",
       "    [2.986492986489971, 1.7242482757500166, 3.329995],\n",
       "    [-1.493245, 2.586375, 0.0],\n",
       "    [0.0, 0.0, 4.735684021825388],\n",
       "    [1.493245, 2.586375, 6.65999],\n",
       "    [1.493245, 2.586375, 0.0],\n",
       "    [0.0, 0.0, 1.924305978174612],\n",
       "    [2.98649, 0.0, 0.0],\n",
       "    [0.0, 0.0, 11.395674021825387],\n",
       "    [-2.986489971147748e-06, 3.4485017242499834, 9.989984999999999],\n",
       "    [4.448034321098623, 0.8804273869569771, 7.634796834778446],\n",
       "    [-2.986490264339079e-08, 1.7608548256414587, 5.685183165221554],\n",
       "    [-2.986489971147748e-06, 3.4485017242499834, 7.892287957181441],\n",
       "    [1.5249457386311818, 0.8804273869569771, 12.345173165221553],\n",
       "    [2.986490029864902, 3.4118951743585435, 7.634796834778446],\n",
       "    [-1.4615443210986234, 4.292322613043023, 5.685183165221554],\n",
       "    [4.869444570939394, 0.6371261793966387, 9.989984999999999],\n",
       "    [-2.986490264339079e-08, 1.7608548256414587, 0.9748068347784483],\n",
       "    [2.9864899999999794, 3.8984976412067596, 9.989984999999999],\n",
       "    [4.448034321098623, 0.8804273869569771, 12.345173165221553],\n",
       "    [1.5249457386311818, 0.8804273869569771, 7.634796834778446],\n",
       "    [-1.8829545709393936, 4.5356238206033614, 3.329995],\n",
       "    [1.4615442613688159, 4.292322613043023, 0.9748068347784483],\n",
       "    [2.986492986489971, 1.7242482757500166, 5.427692042818554],\n",
       "    [2.1250094668471384e-14, 1.2742523587932408, 3.329995],\n",
       "    [1.1035354290605637, 0.6371261793966387, 9.989984999999999],\n",
       "    [2.986492986489971, 1.7242482757500166, 1.2322979571814436],\n",
       "    [-2.986489971147748e-06, 3.4485017242499834, 12.087682042818559],\n",
       "    [-1.4615443210986234, 4.292322613043023, 0.9748068347784483],\n",
       "    [1.8829545709394344, 4.5356238206033614, 3.329995],\n",
       "    [2.986490029864902, 3.4118951743585435, 12.345173165221553],\n",
       "    [1.4615442613688159, 4.292322613043023, 5.685183165221554]],\n",
       "   'elements': ['Sr',\n",
       "    'Sr',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.97298, 5.972978, 13.31998],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.06797,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 17.906,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '71868',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.4372,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98091.xml target='_blank' >JVASP-98091</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 4.594,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-566949',\n",
       "  'search': '-O-Sr-V'},\n",
       " {'jid': 'JVASP-50691',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'Li3TiP2O8',\n",
       "  'formation_energy_peratom': -2.57039,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.367,\n",
       "  'atoms': {'lattice_mat': [[4.593781211785511,\n",
       "     -0.0050094546243669,\n",
       "     0.006257304335876],\n",
       "    [-2.291811705361034, 4.5868881461618605, -0.0667464449472706],\n",
       "    [-0.0206312008477882, -2.0501317571967146, 13.585653309668366]],\n",
       "   'coords': [[0.14878279375082573, 2.327768412482921, 4.5149423962331845],\n",
       "    [-0.1560963681462859, 1.3023051455670447, 11.30733964137297],\n",
       "    [2.4474951720299125, 1.2153749899213593, 2.2124626350387615],\n",
       "    [2.1427931809928626, 0.19073367259410354, 9.00496041803599],\n",
       "    [0.20448188588712826, -0.5193111094021312, 3.393922939820009],\n",
       "    [2.087032064099202, 3.037454440345561, 10.12585220807697],\n",
       "    [-2.296978595130819, 3.555269156867785, 6.723467054693344],\n",
       "    [-2.2867907086040944, 4.579733644610821, -0.06947576129884007],\n",
       "    [2.181082327072661, -0.39663245330715247, 11.964608693112693],\n",
       "    [2.39992850506607, 0.6288388070270802, 5.172089146077436],\n",
       "    [-0.1083196804895762, 1.8897235991237349, 8.347849236692918],\n",
       "    [0.11027689608400745, 2.914157329716431, 1.5551771900969371],\n",
       "    [3.0949428043761436, -0.9544269727392665, 13.080482549678221],\n",
       "    [1.4817702212498574, 0.07305336619537195, 6.285474652220802],\n",
       "    [3.0571698664186524, -0.15448850252078516, 10.713675999584064],\n",
       "    [-0.7859287747063638, 0.5608767622414301, 7.9501261600901945],\n",
       "    [1.5277975001010904, 0.8727552347580277, 3.9187385451262347],\n",
       "    [0.7859039334342992, 1.5836634728424202, 1.1595598722502023],\n",
       "    [1.5053107269555643, 0.9337158357314631, 12.360393899872543],\n",
       "    [-1.2088250265853602, 2.9890829145157616, 8.573424452023122],\n",
       "    [3.0774354160883544, 1.9577772895248198, 5.569693640749779],\n",
       "    [-0.7657685953983935, 2.6723435795742954, 2.806217570888154],\n",
       "    [0.8098896352574134, 2.445600809063083, 7.234562052430682],\n",
       "    [-0.8036287424250207, 3.471782127845031, 0.4392322549670255],\n",
       "    [3.5004611564493633, -0.4704735731426795, 4.9465550634813225],\n",
       "    [1.2126172277836185, 4.011072598659396, 1.7836459091826906],\n",
       "    [0.7637772771700255, 1.6455443923065272, 9.601178798170627],\n",
       "    [1.0787977580588435, -1.4935694232424876, 11.736027376351977]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Ti',\n",
       "    'Ti',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.593787, 5.128002, 13.739481],\n",
       "   'angles': [98.376, 89.9995, 116.6099],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1400,\n",
       "  'optb88vdw_total_energy': -5.53138,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.796,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0618,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50691.xml target='_blank' >JVASP-50691</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.008,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-50691.zip,https://ndownloader.figshare.com/files/23422055'],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-758270',\n",
       "  'search': '-Li-O-P-Ti'},\n",
       " {'jid': 'JVASP-28566',\n",
       "  'spg_number': '8',\n",
       "  'spg_symbol': 'Cm',\n",
       "  'formula': 'Te2Mo3S4',\n",
       "  'formation_energy_peratom': -0.6469,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.088,\n",
       "  'atoms': {'lattice_mat': [[3.309642890936399, 0.0, 0.0],\n",
       "    [-1.6548214454681995, 2.862894866927888, 0.1380928331052745],\n",
       "    [0.0, 0.9686689518614829, 19.765852055563613]],\n",
       "   'coords': [[1.6548216548199954, 1.0723903250831905, 11.525152895083993],\n",
       "    [1.654821654819995, 0.88704547949071, 15.360055042434505],\n",
       "    [-2.3532463801146698e-14, 2.5438533990239174, 0.6151769124605526],\n",
       "    [-2.3473831771766013e-14, 1.9339467120442884, 13.489973162008232],\n",
       "    [1.6548216548200096, 1.3018799937319838, 6.7010486814093815],\n",
       "    [1.7309391136178238e-16, 2.1824402991326792, 8.274595925421252],\n",
       "    [1.6548216548199959, 2.631907148118091, 18.807640495948107],\n",
       "    [1.6548216548199959, 1.5158662620407235, 2.0958531703590237],\n",
       "    [-1.6548199841602625e-06, 2.3298177208044364, 5.220332082725101]],\n",
       "   'elements': ['Te', 'Te', 'Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [3.30964, 3.309628, 19.789572],\n",
       "   'angles': [85.1806, 90.0, 120.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 5.84,\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -4.68623,\n",
       "  'epsx': 19.7668,\n",
       "  'epsy': 19.7488,\n",
       "  'epsz': 11.419,\n",
       "  'mepsx': 19.1533,\n",
       "  'mepsy': 19.1642,\n",
       "  'mepsz': 11.0912,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 170.549,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.1412,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 20.28338727,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 19.12786118,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 1.15552609,\n",
       "  'max_ir_mode': 0.39,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -12.579999999999998,\n",
       "  'p-Seebeck': 39.06,\n",
       "  'n-powerfact': 285.20666666666665,\n",
       "  'p-powerfact': 119.29000000000002,\n",
       "  'ncond': 90103.48,\n",
       "  'pcond': 86837.78666666667,\n",
       "  'nkappa': 313719757400000.06,\n",
       "  'pkappa': 307919700933333.4,\n",
       "  'ehull': 0.0744,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Te',\n",
       "    'a',\n",
       "    '85.4',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '85.15',\n",
       "    '12.424',\n",
       "    '-0.0',\n",
       "    '12.424',\n",
       "    '-170.549'],\n",
       "   ['Mo',\n",
       "    'a',\n",
       "    '42.916',\n",
       "    '-0.003',\n",
       "    '0.0',\n",
       "    '-0.003',\n",
       "    '42.586',\n",
       "    '6.198',\n",
       "    '0.0',\n",
       "    '6.198',\n",
       "    '-85.502'],\n",
       "   ['S',\n",
       "    'a',\n",
       "    '28.216',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '28.044',\n",
       "    '4.107',\n",
       "    '0.0',\n",
       "    '4.107',\n",
       "    '-56.26']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28566.xml target='_blank' >JVASP-28566</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '8',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.966,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-28566.zip,https://ndownloader.figshare.com/files/22950686',\n",
       "   'OPT-LOPTICS,JVASP-28566.zip,https://ndownloader.figshare.com/files/24276305',\n",
       "   'OPT-Bandst,JVASP-28566.zip,https://ndownloader.figshare.com/files/23871323',\n",
       "   'TBMBJ,JVASP-28566.zip,https://ndownloader.figshare.com/files/23626088',\n",
       "   'DFT-SCF,JVASP-28566.zip,https://ndownloader.figshare.com/files/23309774'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.056,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1026020',\n",
       "  'search': '-Mo-S-Te'},\n",
       " {'jid': 'JVASP-14223',\n",
       "  'spg_number': '152',\n",
       "  'spg_symbol': 'P3_121',\n",
       "  'formula': 'NdAl3Br12',\n",
       "  'formation_energy_peratom': -1.35076,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.396,\n",
       "  'atoms': {'lattice_mat': [[5.133204464290083, -8.89097165543323, -0.0],\n",
       "    [5.133204464290083, 8.89097165543323, 0.0],\n",
       "    [-0.0, -0.0, 18.398225331648277]],\n",
       "   'coords': [[2.820966236015152, -1.8304639871232217e-16, 9.199115],\n",
       "    [3.7227168819924223, 6.447939709411373, 3.066377799409941],\n",
       "    [3.7227168819924223, -6.447939709411373, 15.33185220059006],\n",
       "    [5.162490062843162, -3.3001357348430025, 2.000789088865702],\n",
       "    [4.827155770453068, -2.8207830901637125, 14.266263490045695],\n",
       "    [9.171214578237059, -2.732386088723718e-16, 0.0],\n",
       "    [0.5475927108814707, 0.9484591219287357, 12.265492799409943],\n",
       "    [5.409954166703773, -2.770051174993275, 8.133526289455764],\n",
       "    [5.409954166703773, 2.770051174993275, 10.264703710544236],\n",
       "    [4.827155770453068, 2.820783090163713, 4.131966509954311],\n",
       "    [0.5475927108814707, -0.9484591219287357, 6.13273720059006],\n",
       "    [5.162490062843162, 3.3001357348430025, 16.397440911134293],\n",
       "    [1.433244054038914, 1.9495752351644944, 14.16909129310299],\n",
       "    [1.4163806414172504, -1.128011943562226, 11.70946390525528],\n",
       "    [8.581323427214471, -0.6626165825020873, 5.5767267046652265],\n",
       "    [6.104958362864467, -6.674955672963277, 10.361894305716893],\n",
       "    [7.861397583096621, -0.2664390918722319, 16.494631506306952],\n",
       "    [1.433244054038914, -1.9495752351644944, 4.229138706897009],\n",
       "    [6.104958362864467, 6.674955672963276, 8.036335694283117],\n",
       "    [3.6376072984814294, -1.023604831667882, 14.981596569968806],\n",
       "    [3.6376072984814294, 1.0236048316678816, 3.416633430031189],\n",
       "    [7.5611292401478245, 2.638460320940873, 9.549389028851209],\n",
       "    [4.2008634613707345, 5.22890484739124, 15.682126229441137],\n",
       "    [4.200863461370734, -5.22890484739124, 2.71610377055887],\n",
       "    [5.401895931368273, -7.1003414739358055, 17.84220110584521],\n",
       "    [7.561129240147825, -2.6384603209408732, 8.848840971148798],\n",
       "    [4.788804219205134, -4.480670570866384, 6.780576233358985],\n",
       "    [7.861397583096621, 0.26643909187223164, 1.9035984936930521],\n",
       "    [5.401895931368273, 7.1003414739358055, 0.556028894154793],\n",
       "    [7.278486867705077, -3.801220580202356, 0.9732790190298221],\n",
       "    [1.4163806414172504, 1.128011943562226, 6.688766094744716],\n",
       "    [6.619174598217608, 2.5033965466595873, 5.4849165660509565],\n",
       "    [3.991621182577255, 1.906885100534066, 17.750390967231073],\n",
       "    [4.788804219205134, 4.480670570866384, 11.617653766641013],\n",
       "    [3.97078888091792, -2.675908753107171, 10.016112117239855],\n",
       "    [5.465203613430456, -4.114217842368292, 16.148849317829782],\n",
       "    [5.963607505651624, -2.100861186464494, 3.8833565184198457],\n",
       "    [5.963607505651625, 2.1008611864644946, 14.51487348158016],\n",
       "    [3.97078888091792, 2.675908753107171, 8.382117882760143],\n",
       "    [5.465203613430456, 4.114217842368292, 2.2493806821702136],\n",
       "    [4.785902504937317, -0.6870092552407729, 7.106034617849836],\n",
       "    [3.335210627357605, -4.40275794649681, 13.238771818439902],\n",
       "    [6.619174598217608, -2.5033965466595873, 12.91331343394905],\n",
       "    [7.278486867705077, 3.8012205802023566, 17.424950980970173],\n",
       "    [4.785902504937317, 0.6870092552407723, 11.29219538215016],\n",
       "    [3.335210627357605, 4.40275794649681, 5.159458181560105],\n",
       "    [8.581323427214471, 0.6626165825020871, 12.82150329533478],\n",
       "    [3.9916211825772545, -1.9068851005340657, 0.6478390327689273]],\n",
       "   'elements': ['Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br'],\n",
       "   'abc': [10.266406, 10.266406, 18.39823],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
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       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [82.36, 82.36, 5364.0],\n",
       "   'n': [530.16, 530.16, 26708.44]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -1.8239,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '72283',\n",
       "  'dfpt_piezo_max_eij': 0.01696,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 4.6828071300000005,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.1291384,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 1.56872737,\n",
       "  'max_ir_mode': 459.55,\n",
       "  'min_ir_mode': -8.14,\n",
       "  'n-Seebeck': -309.45,\n",
       "  'p-Seebeck': 418.0233333333333,\n",
       "  'n-powerfact': 1.6233333333333333,\n",
       "  'p-powerfact': 27.786666666666672,\n",
       "  'ncond': 17.57,\n",
       "  'pcond': 158.21666666666667,\n",
       "  'nkappa': 98262182333.33333,\n",
       "  'pkappa': 1787578786333.3333,\n",
       "  'ehull': 0.0005,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '1D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14223.xml target='_blank' >JVASP-14223</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '152',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.512,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-14223.zip,https://ndownloader.figshare.com/files/22947920',\n",
       "   'DFT-SCF,JVASP-14223.zip,https://ndownloader.figshare.com/files/23215733'],\n",
       "  'nat': 48,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-28757',\n",
       "  'search': '-Al-Br-Nd'},\n",
       " {'jid': 'JVASP-47765',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'Li3Fe5O10',\n",
       "  'formation_energy_peratom': -1.5865,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.86775759331703,\n",
       "     0.0209851921937581,\n",
       "     -0.0354210443411037],\n",
       "    [-0.8174109371960132, 4.896794295107061, 0.0591108057834294],\n",
       "    [-2.4656283411611257, -2.0155561170163607, 6.859576411483452]],\n",
       "   'coords': [[-0.4620979439846815, 1.6004303471994654, 2.899963666648225],\n",
       "    [-1.232815, -1.00778, 3.42979],\n",
       "    [2.0468179439846836, 1.3017896528005333, 3.983306333351775],\n",
       "    [1.0926157900260245, -1.4112712890630077, 4.734381766734076],\n",
       "    [-0.408705, 2.448395, 0.029555],\n",
       "    [-1.188715186928803, -1.7735368965545182, 6.137425853602848],\n",
       "    [2.773435186928803, 4.6757568965545175, 0.7458441463971527],\n",
       "    [1.3095142099739743, -0.5832987109369908, 2.0897782332659234],\n",
       "    [1.1655214911909313, 3.692049027331033, 0.40567752855768957],\n",
       "    [2.7141710261977203, -0.3998283078145206, 5.1913115680649335],\n",
       "    [2.838286772472841, 0.41954313216026146, 2.262991393442619],\n",
       "    [-1.25356677247284, 2.4826768678397393, 4.620278606557379],\n",
       "    [1.2246420654768861, 2.1453259006548753, 5.924854405933338],\n",
       "    [0.4191985088090665, -0.789829027331033, 6.477592471442313],\n",
       "    [0.54209790063438, -0.0028340374026039356, 3.6764338191332544],\n",
       "    [1.042622099365619, 2.9050540374026044, 3.206836180866746],\n",
       "    [-1.1294510261977202, 3.3020483078145197, 1.6919584319350656],\n",
       "    [0.36007793452311493, 0.7568940993451228, 0.958415594066663]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.867934, 4.964897, 7.562781],\n",
       "   'angles': [101.4423, 109.4971, 99.2339],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.472,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.79231,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.309,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -12.0,\n",
       "  'p-Seebeck': -11.899999999999999,\n",
       "  'n-powerfact': 26.793333333333337,\n",
       "  'p-powerfact': 26.113333333333333,\n",
       "  'ncond': 51885.76,\n",
       "  'pcond': 51772.526666666665,\n",
       "  'nkappa': 78157654000000.02,\n",
       "  'pkappa': 78363610333333.33,\n",
       "  'ehull': 0.1315,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-47765.xml target='_blank' >JVASP-47765</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 4.666,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-47765.zip,https://ndownloader.figshare.com/files/23429765'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-762427',\n",
       "  'search': '-Fe-Li-O'},\n",
       " {'jid': 'JVASP-53075',\n",
       "  'spg_number': '141',\n",
       "  'spg_symbol': 'I4_1/amd',\n",
       "  'formula': 'NaNdS2',\n",
       "  'formation_energy_peratom': -1.93964,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.993,\n",
       "  'atoms': {'lattice_mat': [[5.7097105601394285,\n",
       "     0.0002582636129847,\n",
       "     -7.98790419177e-05],\n",
       "    [-0.0002069668797463, 5.709713150857343, 2.11238115824e-05],\n",
       "    [-2.854690361181149, -2.8547996523832664, 5.912326225070332]],\n",
       "   'coords': [[-2.4896673477699844e-05, 2.8733471573515157, 2.951083301427843],\n",
       "    [2.8551063355369504, 2.872863597027186, -0.005396647017036334],\n",
       "    [2.855362864161722, -2.836369698800006, 5.907043849569894],\n",
       "    [2.8550271151688595, 0.01867269433735982, 2.9509807596303532],\n",
       "    [2.8552105092325077, 0.018580697764221527, 5.784060848382193],\n",
       "    [2.8550678273477126, 2.8734835083682504, 3.0740712563861385],\n",
       "    [2.8552077299490835, 0.018486047968395727, 0.11784497811147726],\n",
       "    [0.0002465029466381277, 0.0183676256230734, 2.8278114401091385]],\n",
       "   'elements': ['Na', 'Na', 'Nd', 'Nd', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [5.70971, 5.70971, 7.159245],\n",
       "   'angles': [113.4994, 113.5014, 89.9995],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 5.26,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[143.8, 22.4, 24.9, 0.0, 1.6, -0.0],\n",
       "   [22.4, 73.7, 33.0, -0.0, 5.1, 0.0],\n",
       "   [24.9, 33.0, 118.6, -0.0, 23.2, 0.0],\n",
       "   [0.0, -0.0, -0.0, 24.8, 0.0, 0.8],\n",
       "   [1.6, 5.1, 23.2, 0.0, 35.7, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.8, -0.0, 26.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -3.50125,\n",
       "  'epsx': 6.2911,\n",
       "  'epsy': 6.2912,\n",
       "  'epsz': 6.1654,\n",
       "  'mepsx': 5.235,\n",
       "  'mepsy': 5.2359,\n",
       "  'mepsz': 5.2078,\n",
       "  'modes': [-0.13,\n",
       "   -0.11,\n",
       "   -0.01,\n",
       "   45.9,\n",
       "   45.92,\n",
       "   68.63,\n",
       "   68.72,\n",
       "   79.21,\n",
       "   79.22,\n",
       "   87.38,\n",
       "   87.4,\n",
       "   100.88,\n",
       "   101.48,\n",
       "   104.82,\n",
       "   112.48,\n",
       "   112.5,\n",
       "   112.84,\n",
       "   113.1,\n",
       "   113.5,\n",
       "   118.11,\n",
       "   118.64,\n",
       "   127.78,\n",
       "   128.09,\n",
       "   130.06,\n",
       "   190.7,\n",
       "   202.29,\n",
       "   202.53,\n",
       "   207.85,\n",
       "   208.14,\n",
       "   208.79,\n",
       "   209.04,\n",
       "   209.88,\n",
       "   210.0,\n",
       "   210.21,\n",
       "   210.27,\n",
       "   215.33,\n",
       "   215.35,\n",
       "   225.86,\n",
       "   228.78,\n",
       "   228.82,\n",
       "   229.86,\n",
       "   231.72,\n",
       "   240.48,\n",
       "   240.49,\n",
       "   245.73,\n",
       "   245.73,\n",
       "   265.16,\n",
       "   265.52],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 48.263,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0093,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Na',\n",
       "    'b',\n",
       "    '-4.005',\n",
       "    '-0.0',\n",
       "    '0.002',\n",
       "    '-0.0',\n",
       "    '-4.006',\n",
       "    '-0.0',\n",
       "    '0.002',\n",
       "    '-0.0',\n",
       "    '8.011'],\n",
       "   ['Nd',\n",
       "    'a',\n",
       "    '24.133',\n",
       "    '-0.004',\n",
       "    '0.001',\n",
       "    '-0.004',\n",
       "    '24.13',\n",
       "    '-0.014',\n",
       "    '0.001',\n",
       "    '-0.014',\n",
       "    '-48.263'],\n",
       "   ['S',\n",
       "    'e',\n",
       "    '-1.567',\n",
       "    '0.001',\n",
       "    '-0.001',\n",
       "    '0.001',\n",
       "    '4.237',\n",
       "    '-0.0',\n",
       "    '-0.001',\n",
       "    '-0.0',\n",
       "    '-2.67']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-53075.xml target='_blank' >JVASP-53075</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '141',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 3.986,\n",
       "  'poisson': 0.24,\n",
       "  'raw_files': ['FD-ELAST,JVASP-53075.zip,https://ndownloader.figshare.com/files/23076626',\n",
       "   'OPT-LOPTICS,JVASP-53075.zip,https://ndownloader.figshare.com/files/24838079',\n",
       "   'OPT-Bandst,JVASP-53075.zip,https://ndownloader.figshare.com/files/23968295',\n",
       "   'TBMBJ,JVASP-53075.zip,https://ndownloader.figshare.com/files/23666384',\n",
       "   'DFT-SCF,JVASP-53075.zip,https://ndownloader.figshare.com/files/23416712'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 55.19,\n",
       "  'shear_modulus_gv': 34.37,\n",
       "  'mbj_bandgap': 2.948,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-676360',\n",
       "  'search': '-Na-Nd-S'},\n",
       " {'jid': 'JVASP-14874',\n",
       "  'spg_number': '167',\n",
       "  'spg_symbol': 'R-3c',\n",
       "  'formula': 'TiF3',\n",
       "  'formation_energy_peratom': -3.46542,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.798701184131126,\n",
       "     -0.0360332320264935,\n",
       "     2.83292494732609],\n",
       "    [1.600058536387124, 4.524227937741418, 2.8329249486916135],\n",
       "    [-0.0513712554813884, -0.0360332326051629, 5.572284886903761]],\n",
       "   'coords': [[3.173695, 2.226085, 5.61906],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.402500303986573, 3.375157499999999, 4.217166109967761],\n",
       "    [3.9808779959129397, 1.080338217555045, 4.2348138900322425],\n",
       "    [4.796530799899513, 3.3424532175550437, 5.642450000000004],\n",
       "    [2.3665120040870606, 3.3718317824449553, 7.003306109967757],\n",
       "    [3.9448896960134268, 1.0770125000000013, 7.0209538900322395],\n",
       "    [1.5508592001004877, 1.1097167824449563, 5.595669999999997]],\n",
       "   'elements': ['Ti', 'Ti', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [5.572635, 5.572637, 5.572633],\n",
       "   'angles': [59.9713, 59.9713, 59.9712],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[165.4, 56.1, 90.8, 0.0, 48.6, 0.0],\n",
       "   [56.1, 165.4, 90.8, 0.0, -48.6, 0.0],\n",
       "   [90.8, 90.8, 131.4, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 54.7, 0.0, 48.6],\n",
       "   [48.6, -48.6, -0.0, 0.0, 89.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 48.6, 0.0, 89.0]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -4.59152,\n",
       "  'epsx': 23.0952,\n",
       "  'epsy': 23.0922,\n",
       "  'epsz': 23.108,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.11,\n",
       "   -0.1,\n",
       "   0.04,\n",
       "   46.46,\n",
       "   46.7,\n",
       "   46.7,\n",
       "   102.71,\n",
       "   104.55,\n",
       "   104.55,\n",
       "   117.66,\n",
       "   117.67,\n",
       "   152.1,\n",
       "   172.96,\n",
       "   201.96,\n",
       "   202.28,\n",
       "   202.28,\n",
       "   211.26,\n",
       "   211.26,\n",
       "   248.11,\n",
       "   255.38,\n",
       "   255.38,\n",
       "   275.35,\n",
       "   275.35,\n",
       "   275.46,\n",
       "   283.13,\n",
       "   283.13,\n",
       "   283.24,\n",
       "   290.45,\n",
       "   290.45,\n",
       "   322.85,\n",
       "   342.39,\n",
       "   342.39,\n",
       "   363.76,\n",
       "   385.72,\n",
       "   385.72,\n",
       "   385.94,\n",
       "   496.95,\n",
       "   496.95,\n",
       "   498.02,\n",
       "   498.02,\n",
       "   512.58,\n",
       "   512.58,\n",
       "   520.5,\n",
       "   520.5,\n",
       "   520.66,\n",
       "   525.07,\n",
       "   526.45,\n",
       "   537.57],\n",
       "  'magmom_outcar': 1.8279999999999998,\n",
       "  'max_efg': 48.149,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '67148,28783',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 8.826666666666666,\n",
       "  'p-Seebeck': 7.763333333333333,\n",
       "  'n-powerfact': 84.63666666666667,\n",
       "  'p-powerfact': 65.77666666666667,\n",
       "  'ncond': 1085569.3333333333,\n",
       "  'pcond': 1089787.3333333333,\n",
       "  'nkappa': 1412935733333333.2,\n",
       "  'pkappa': 1411697600000000.2,\n",
       "  'ehull': 0.0006,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['F',\n",
       "    'e',\n",
       "    '-20.264',\n",
       "    '-27.195',\n",
       "    '32.979',\n",
       "    '-27.195',\n",
       "    '0.766',\n",
       "    '-48.149',\n",
       "    '32.979',\n",
       "    '-48.149',\n",
       "    '19.498'],\n",
       "   ['Ti',\n",
       "    'b',\n",
       "    '0.014',\n",
       "    '-0.017',\n",
       "    '-0.043',\n",
       "    '-0.017',\n",
       "    '0.026',\n",
       "    '-0.03',\n",
       "    '-0.043',\n",
       "    '-0.03',\n",
       "    '-0.04']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14874.xml target='_blank' >JVASP-14874</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '167',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 2.848,\n",
       "  'poisson': 0.31,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14874.zip,https://ndownloader.figshare.com/files/22991033',\n",
       "   'OPT-LOPTICS,JVASP-14874.zip,https://ndownloader.figshare.com/files/24249644',\n",
       "   'OPT-Bandst,JVASP-14874.zip,https://ndownloader.figshare.com/files/23787266'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 104.18,\n",
       "  'shear_modulus_gv': 61.51,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-246',\n",
       "  'search': '-F-Ti'},\n",
       " {'jid': 'JVASP-53439',\n",
       "  'spg_number': '87',\n",
       "  'spg_symbol': 'I4/m',\n",
       "  'formula': 'BaFe2S4',\n",
       "  'formation_energy_peratom': -1.01485,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.072555347090974,\n",
       "     0.019575812521551,\n",
       "     0.0172610532707644],\n",
       "    [2.5145598748550158, 5.3332277147013984, 0.007151717773586],\n",
       "    [2.517406354188277, 0.010752650868718, 5.332671242143711]],\n",
       "   'coords': [[4.9998812465876465, 0.01927510931694863, 0.0169815878843593],\n",
       "    [3.712552111599574, 2.676685626345454, 2.674036829525922],\n",
       "    [6.248802067670394, 2.6863611123685485, 2.6825776997957824],\n",
       "    [2.4517603153695946, 2.212663168349706, 1.0221828332988845],\n",
       "    [4.975904680049472, 4.328954895433984, 2.2191754209902257],\n",
       "    [4.985482350098572, 1.0340508211377062, 3.1373976445275145],\n",
       "    [7.509583788624784, 3.1503308470476497, 4.3344392439773545]],\n",
       "   'elements': ['Ba', 'Fe', 'Fe', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [5.072627, 5.896304, 5.897019],\n",
       "   'angles': [79.3505, 64.5341, 64.5354],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.003,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[167.4, 17.8, 18.5, -0.3, -0.1, -0.1],\n",
       "   [17.8, 68.6, 24.1, -0.1, -11.4, -0.1],\n",
       "   [18.5, 24.1, 77.4, -0.0, 11.2, 0.0],\n",
       "   [-0.3, -0.1, -0.0, 19.9, 0.0, 0.0],\n",
       "   [-0.1, -11.4, 11.2, 0.0, 19.8, -0.0],\n",
       "   [-0.1, -0.1, 0.0, 0.0, -0.0, 19.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -3.70457,\n",
       "  'epsx': 60.6857,\n",
       "  'epsy': 48.8096,\n",
       "  'epsz': 49.1007,\n",
       "  'mepsx': 107.79,\n",
       "  'mepsy': 75.3046,\n",
       "  'mepsz': 89.527,\n",
       "  'modes': [-0.4,\n",
       "   -0.1,\n",
       "   -0.05,\n",
       "   52.4,\n",
       "   87.34,\n",
       "   87.38,\n",
       "   145.44,\n",
       "   145.5,\n",
       "   157.92,\n",
       "   196.62,\n",
       "   204.87,\n",
       "   204.98,\n",
       "   294.63,\n",
       "   304.2,\n",
       "   339.49,\n",
       "   339.57,\n",
       "   377.1,\n",
       "   379.36,\n",
       "   379.51,\n",
       "   413.27,\n",
       "   448.5],\n",
       "  'magmom_outcar': 0.002,\n",
       "  'max_efg': 57.505,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0735,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Ba',\n",
       "    'a',\n",
       "    '57.505',\n",
       "    '0.492',\n",
       "    '-0.077',\n",
       "    '0.492',\n",
       "    '-28.82',\n",
       "    '0.179',\n",
       "    '-0.077',\n",
       "    '0.179',\n",
       "    '-28.685'],\n",
       "   ['Fe',\n",
       "    'd',\n",
       "    '-6.307',\n",
       "    '-0.045',\n",
       "    '0.281',\n",
       "    '-0.045',\n",
       "    '3.074',\n",
       "    '-0.287',\n",
       "    '0.281',\n",
       "    '-0.287',\n",
       "    '3.234'],\n",
       "   ['S',\n",
       "    'h',\n",
       "    '21.444',\n",
       "    '-0.208',\n",
       "    '0.095',\n",
       "    '-0.208',\n",
       "    '-42.161',\n",
       "    '20.39',\n",
       "    '0.095',\n",
       "    '20.39',\n",
       "    '20.717']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-53439.xml target='_blank' >JVASP-53439</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '87',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.357,\n",
       "  'poisson': 0.27,\n",
       "  'raw_files': ['FD-ELAST,JVASP-53439.zip,https://ndownloader.figshare.com/files/23067242',\n",
       "   'OPT-LOPTICS,JVASP-53439.zip,https://ndownloader.figshare.com/files/24838910',\n",
       "   'OPT-Bandst,JVASP-53439.zip,https://ndownloader.figshare.com/files/23964197',\n",
       "   'TBMBJ,JVASP-53439.zip,https://ndownloader.figshare.com/files/23666717'],\n",
       "  'nat': 7,\n",
       "  'bulk_modulus_kv': 48.24,\n",
       "  'shear_modulus_gv': 28.79,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-675078',\n",
       "  'search': '-Ba-Fe-S'},\n",
       " {'jid': 'JVASP-64788',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4YSi',\n",
       "  'formation_energy_peratom': 0.60332,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.033176143054348, 5.033176143054348],\n",
       "    [5.033176143054348, -0.0, 5.033176143054348],\n",
       "    [5.033176143054348, 5.033176143054348, 0.0]],\n",
       "   'coords': [[6.278080309790872, 3.7882796902091265, 3.7882796902091265],\n",
       "    [6.278080309790872, 6.278080309790872, 6.278080309790872],\n",
       "    [3.7882796902091265, 6.278080309790872, 3.7882796902091265],\n",
       "    [3.7882796902091265, 3.7882796902091265, 6.278080309790872],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.51659, 2.51659, 2.51659]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Y', 'Si'],\n",
       "   'abc': [7.117991, 7.117991, 7.117991],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.87,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.52054,\n",
       "  'epsx': 157.4925,\n",
       "  'epsy': 157.4925,\n",
       "  'epsz': 157.4925,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.849,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8871,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64788.xml target='_blank' >JVASP-64788</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.339,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64788.zip,https://ndownloader.figshare.com/files/24863351',\n",
       "   'OPT-Bandst,JVASP-64788.zip,https://ndownloader.figshare.com/files/23975105',\n",
       "   'DFT-SCF,JVASP-64788.zip,https://ndownloader.figshare.com/files/23488802'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-e21a61c319e3b86f',\n",
       "  'search': '-Ba-Si-Y'},\n",
       " {'jid': 'JVASP-64189',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MgBe',\n",
       "  'formation_energy_peratom': 0.74193,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.102713841210678, 5.102713841210678],\n",
       "    [5.102713841210678, 0.0, 5.102713841210678],\n",
       "    [5.102713841210678, 5.102713841210678, -0.0]],\n",
       "   'coords': [[6.373287998057085, 3.832132001942915, 3.832132001942915],\n",
       "    [6.373287998057085, 6.373287998057085, 6.373287998057085],\n",
       "    [3.832132001942915, 6.373287998057085, 3.8321320019429153],\n",
       "    [3.8321320019429153, 3.8321320019429153, 6.373287998057085],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.551355, 2.551355, 2.551355]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'Be'],\n",
       "   'abc': [7.216322, 7.216322, 7.216322],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[12.9, 9.6, 9.6, -0.0, 0.0, -0.0],\n",
       "   [9.6, 12.9, 9.6, -0.0, -0.0, 0.0],\n",
       "   [9.6, 9.6, 12.9, 0.0, 0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, -0.4, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -0.4, -0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, -0.0, -0.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': 0.73963,\n",
       "  'epsx': 222.9507,\n",
       "  'epsy': 222.9507,\n",
       "  'epsz': 222.9507,\n",
       "  'mepsx': 232.4137,\n",
       "  'mepsy': 248.6427,\n",
       "  'mepsz': 242.4566,\n",
       "  'modes': [-106.72,\n",
       "   -104.47,\n",
       "   -94.8,\n",
       "   -68.47,\n",
       "   -55.68,\n",
       "   -44.18,\n",
       "   -42.5,\n",
       "   -25.2,\n",
       "   -0.29,\n",
       "   38.84,\n",
       "   40.68,\n",
       "   52.22,\n",
       "   66.6,\n",
       "   68.38,\n",
       "   71.52,\n",
       "   73.03,\n",
       "   86.41,\n",
       "   102.57,\n",
       "   102.74,\n",
       "   134.02],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7924,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64189.xml target='_blank' >JVASP-64189</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.641,\n",
       "  'poisson': 0.51,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64189.zip,https://ndownloader.figshare.com/files/23078072',\n",
       "   'OPT-LOPTICS,JVASP-64189.zip,https://ndownloader.figshare.com/files/24861425',\n",
       "   'OPT-Bandst,JVASP-64189.zip,https://ndownloader.figshare.com/files/23977862',\n",
       "   'TBMBJ,JVASP-64189.zip,https://ndownloader.figshare.com/files/23686244',\n",
       "   'DFT-SCF,JVASP-64189.zip,https://ndownloader.figshare.com/files/23472842'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 10.7,\n",
       "  'shear_modulus_gv': 0.42,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-0fad223e4bbad709',\n",
       "  'search': '-Ba-Be-Mg'},\n",
       " {'jid': 'JVASP-3258',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'Ho2SeO2',\n",
       "  'formation_energy_peratom': -3.3333,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.318,\n",
       "  'atoms': {'lattice_mat': [[1.9069406180890511, -3.3029179309810064, 0.0],\n",
       "    [1.9069406180890511, 3.3029179309810064, 0.0],\n",
       "    [0.0, 0.0, 6.7798384162216365]],\n",
       "   'coords': [[1.90694, -1.1009755352799788, 1.9695448204605686],\n",
       "    [1.90694, 1.1009755352799786, 4.810295179539432],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.90694, -1.1009755352799788, 4.243447200573841],\n",
       "    [1.90694, 1.1009755352799786, 2.536392799426159]],\n",
       "   'elements': ['Ho', 'Ho', 'Se', 'O', 'O'],\n",
       "   'abc': [3.813883, 3.813883, 6.77984],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 0.78,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[202.1, 87.9, 75.6, 0.0, 0.7, 0.0],\n",
       "   [87.9, 202.1, 75.6, 0.0, -0.7, 0.0],\n",
       "   [75.6, 75.6, 208.9, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 57.1, 0.0, 0.7],\n",
       "   [0.7, -0.7, 0.0, 0.0, 79.7, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.7, 0.0, 79.7]],\n",
       "  'effective_masses_300K': {'p': [0.62, 0.62, 4.45], 'n': [0.55, 0.55, 0.93]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -5.73256,\n",
       "  'epsx': 5.7115,\n",
       "  'epsy': 5.7115,\n",
       "  'epsz': 5.893,\n",
       "  'mepsx': 4.6771,\n",
       "  'mepsy': 4.6771,\n",
       "  'mepsz': 4.8151,\n",
       "  'modes': [-0.01,\n",
       "   0.04,\n",
       "   0.04,\n",
       "   103.55,\n",
       "   103.55,\n",
       "   135.3,\n",
       "   135.3,\n",
       "   175.94,\n",
       "   189.26,\n",
       "   358.33,\n",
       "   358.33,\n",
       "   415.34,\n",
       "   430.01,\n",
       "   430.01,\n",
       "   463.96],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 59.786,\n",
       "  'avg_elec_mass': 0.6766666666666667,\n",
       "  'avg_hole_mass': 1.8966666666666667,\n",
       "  'icsd': '25809',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 14.655111419999999,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 5.51204336,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 9.18684729,\n",
       "  'max_ir_mode': 1.04,\n",
       "  'min_ir_mode': 0.11,\n",
       "  'n-Seebeck': -202.96,\n",
       "  'p-Seebeck': 262.6766666666667,\n",
       "  'n-powerfact': 1746.38,\n",
       "  'p-powerfact': 2276.6133333333332,\n",
       "  'ncond': 42157.219999999994,\n",
       "  'pcond': 30337.33666666667,\n",
       "  'nkappa': 154065053333333.34,\n",
       "  'pkappa': 167279154000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Ho',\n",
       "    'd',\n",
       "    '-3.667',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-3.658',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '7.325'],\n",
       "   ['Se',\n",
       "    'a',\n",
       "    '-29.893',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-29.893',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '59.786'],\n",
       "   ['O',\n",
       "    'd',\n",
       "    '8.987',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '8.989',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-17.976']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-3258.xml target='_blank' >JVASP-3258</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 8.571,\n",
       "  'poisson': 0.27,\n",
       "  'raw_files': ['FD-ELAST,JVASP-3258.zip,https://ndownloader.figshare.com/files/22977428',\n",
       "   'DFPT,JVASP-3258.zip,https://ndownloader.figshare.com/files/22943531',\n",
       "   'OPT-LOPTICS,JVASP-3258.zip,https://ndownloader.figshare.com/files/24040205',\n",
       "   'OPT-Bandst,JVASP-3258.zip,https://ndownloader.figshare.com/files/23714246',\n",
       "   'TBMBJ,JVASP-3258.zip,https://ndownloader.figshare.com/files/23571365',\n",
       "   'DFT-SCF,JVASP-3258.zip,https://ndownloader.figshare.com/files/23153864'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 121.26,\n",
       "  'shear_modulus_gv': 68.23,\n",
       "  'mbj_bandgap': 3.631,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-13974',\n",
       "  'search': '-Ho-O-Se'},\n",
       " {'jid': 'JVASP-43740',\n",
       "  'spg_number': '11',\n",
       "  'spg_symbol': 'P2_1/m',\n",
       "  'formula': 'LiFeF3',\n",
       "  'formation_energy_peratom': -2.3981,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 3.9554418923261747, 0.0439960199221869],\n",
       "    [5.423445544654685, 0.0, 0.0],\n",
       "    [0.0, -1.904111133774911, -5.279751989987421]],\n",
       "   'coords': [[1.3558625, 2.378667748587888, -2.2246084231495225],\n",
       "    [4.0675875, -0.3273377485878886, -3.011141576850477],\n",
       "    [4.0675875, 3.920551488721843, 0.01750169983904507],\n",
       "    [1.3558625, 0.03488851127815603, 0.02649830016095439],\n",
       "    [4.0675875, 0.05000105895265475, -4.937958823803249],\n",
       "    [5.402253528833684, -0.05798968768415137, -1.6245354003139452],\n",
       "    [2.7329214711663155, -0.05798968768415137, -1.6245354003139452],\n",
       "    [2.6905285288336835, 2.109319687684152, -3.611214599686055],\n",
       "    [0.02119647116631653, 2.109319687684152, -3.611214599686055],\n",
       "    [1.3558625, 2.001328941047345, -0.297791176196752]],\n",
       "   'elements': ['Li', 'Li', 'Fe', 'Fe', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [3.955685, 5.42345, 5.61261],\n",
       "   'angles': [90.0, 110.4689, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -3.37867,\n",
       "  'epsx': 17.9698,\n",
       "  'epsy': 29.3485,\n",
       "  'epsz': 4.7603,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.819999999999999,\n",
       "  'max_efg': 89.112,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -9.366666666666667,\n",
       "  'p-Seebeck': -8.86,\n",
       "  'n-powerfact': 27.543333333333337,\n",
       "  'p-powerfact': 41.513333333333335,\n",
       "  'ncond': 465582.06,\n",
       "  'pcond': 463967.6266666667,\n",
       "  'nkappa': 581365053999999.9,\n",
       "  'pkappa': 582658386233333.4,\n",
       "  'ehull': 0.0873,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'e',\n",
       "    '-0.551',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.777',\n",
       "    '-0.113',\n",
       "    '0.0',\n",
       "    '-0.113',\n",
       "    '-0.226'],\n",
       "   ['Fe',\n",
       "    'e',\n",
       "    '-71.939',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '36.625',\n",
       "    '-5.186',\n",
       "    '-0.0',\n",
       "    '-5.186',\n",
       "    '35.315'],\n",
       "   ['F',\n",
       "    'e',\n",
       "    '-70.042',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '89.112',\n",
       "    '0.483',\n",
       "    '0.0',\n",
       "    '0.483',\n",
       "    '-19.071'],\n",
       "   ['F',\n",
       "    'f',\n",
       "    '12.019',\n",
       "    '-1.925',\n",
       "    '-2.354',\n",
       "    '-1.925',\n",
       "    '-50.605',\n",
       "    '9.254',\n",
       "    '-2.354',\n",
       "    '9.254',\n",
       "    '38.586']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43740.xml target='_blank' >JVASP-43740</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '11',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.526,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-43740.zip,https://ndownloader.figshare.com/files/24820901',\n",
       "   'OPT-Bandst,JVASP-43740.zip,https://ndownloader.figshare.com/files/23946227',\n",
       "   'DFT-SCF,JVASP-43740.zip,https://ndownloader.figshare.com/files/23376365'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-777389',\n",
       "  'search': '-F-Fe-Li'},\n",
       " {'jid': 'JVASP-97577',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'Li2CN2',\n",
       "  'formation_energy_peratom': -0.81249,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.579,\n",
       "  'atoms': {'lattice_mat': [[3.392444502940356,\n",
       "     -1.238596e-10,\n",
       "     -1.3278685130635914],\n",
       "    [-0.5197534590717307, 3.352392593382945, -1.327868512935276],\n",
       "    [0.0346401596161784, 0.0404246140771864, 5.085949423812855]],\n",
       "   'coords': [[2.4317124999999997, 0.8583075, 1.215105],\n",
       "    [0.4756175, 2.5345025000000003, 1.215105],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.41399457959895786, 0.4831247805098446, 1.0576754689539754],\n",
       "    [2.4933354204010425, 2.909685219490156, 1.372534531046025]],\n",
       "   'elements': ['Li', 'Li', 'C', 'N', 'N'],\n",
       "   'abc': [3.64306, 3.643062, 5.086229],\n",
       "   'angles': [110.9855, 110.9855, 89.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[-102.9, 144.7, 70.6, 0.0, 0.0, -0.0],\n",
       "   [144.7, -92.7, 46.4, 0.0, 0.0, 0.0],\n",
       "   [70.6, 46.4, 12.0, 0.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 4.7, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, -62.3, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 0.0, -108.7]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.53258,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 2.2786,\n",
       "  'mepsy': 2.3507,\n",
       "  'mepsz': 3.3806,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '200369',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97577.xml target='_blank' >JVASP-97577</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 1.538,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 6.075,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-9610',\n",
       "  'search': '-C-Li-N'},\n",
       " {'jid': 'JVASP-50007',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'SrCa2I6',\n",
       "  'formation_energy_peratom': -1.66114,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.64,\n",
       "  'atoms': {'lattice_mat': [[0.0, 7.186382280754576, 0.0],\n",
       "    [-12.454717431929376, 3.593191140377288, -1.3798336973954106],\n",
       "    [0.6573334420061163, 0.0, 8.679059975134681]],\n",
       "   'coords': [[0.4929975, 5.049266324448703, 6.509295],\n",
       "    [0.1643325, 2.137113675551299, 2.169765],\n",
       "    [-7.602943265002817, 5.26838001294859, 6.868416283084439],\n",
       "    [-7.931608265002817, 9.10437998705136, 2.528886283084439],\n",
       "    [-3.8657817349971895, 1.6751900129486432, 4.77034371691556],\n",
       "    [-4.1944467349971895, 5.511189987051408, 0.4308137169155599],\n",
       "    [-2.4273570576065326, 7.218662653144691, 2.460415792259197],\n",
       "    [-2.0986920576065327, 7.154104533235339, 6.799945792259198],\n",
       "    [-5.366244032663882, 3.5914277403254267, 2.6774094502183075],\n",
       "    [-5.037579032663882, 3.594952259674572, 7.016939450218304],\n",
       "    [-6.759810967336119, 7.184617740325428, 0.2822905497816938],\n",
       "    [-9.370032942393467, 3.5609073468553065, 4.838814207740802],\n",
       "    [-9.698697942393466, 3.62546546676466, 0.49928420774080323],\n",
       "    [-1.623871944660667, 3.7045807705676443, 4.405336279526555],\n",
       "    [-10.173518055339336, 7.074989229432355, 2.8938937204734474],\n",
       "    [-9.844853055339337, 7.297763584187612, 7.233423720473445],\n",
       "    [-6.431145967336119, 7.18814225967457, 4.621820549781695],\n",
       "    [-1.952536944660666, 3.481806415812387, 0.06580627952655223]],\n",
       "   'elements': ['Sr',\n",
       "    'Sr',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I'],\n",
       "   'abc': [7.18638, 13.035912, 8.703917],\n",
       "   'angles': [100.2358, 90.0, 74.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [5.57, 1.63, 2.06], 'n': [2.31, 2.46, 1.63]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -1.16451,\n",
       "  'epsx': 4.228,\n",
       "  'epsy': 4.0417,\n",
       "  'epsz': 4.0019,\n",
       "  'mepsx': 3.6762,\n",
       "  'mepsy': 3.6028,\n",
       "  'mepsz': 3.5853,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -305.2966666666667,\n",
       "  'p-Seebeck': 302.4266666666667,\n",
       "  'n-powerfact': 772.3266666666667,\n",
       "  'p-powerfact': 492.35999999999996,\n",
       "  'ncond': 7998.709999999999,\n",
       "  'pcond': 5603.743333333333,\n",
       "  'nkappa': 51145674666666.664,\n",
       "  'pkappa': 35361027933333.32,\n",
       "  'ehull': 0.0873,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50007.xml target='_blank' >JVASP-50007</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.006,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-50007.zip,https://ndownloader.figshare.com/files/24827126',\n",
       "   'OPT-Bandst,JVASP-50007.zip,https://ndownloader.figshare.com/files/23943707',\n",
       "   'TBMBJ,JVASP-50007.zip,https://ndownloader.figshare.com/files/23671007',\n",
       "   'DFT-SCF,JVASP-50007.zip,https://ndownloader.figshare.com/files/23419976'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 4.566,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-755020',\n",
       "  'search': '-Ca-I-Sr'},\n",
       " {'jid': 'JVASP-85460',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'U3CuO10',\n",
       "  'formation_energy_peratom': -2.85398,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.401,\n",
       "  'atoms': {'lattice_mat': [[5.294371219373544,\n",
       "     -0.0231959543379278,\n",
       "     1.8845998031913134],\n",
       "    [1.3014970232018988, 5.195374953414262, 1.8514467786966824],\n",
       "    [0.0268702260054231, -0.0257906563506479, 7.591853181681213]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [3.496746393201325, 2.349778130150485, 7.43119478336277],\n",
       "    [3.1259936067986738, 2.796601869849514, 3.896705216637232],\n",
       "    [0.013435, -0.012895, 3.795925],\n",
       "    [4.677004170798478, 3.934221177459719, 3.7691843557594336],\n",
       "    [4.974005477612763, 0.36584810024526476, 7.554898470164703],\n",
       "    [1.648734522387238, 4.780531899754735, 3.7730015298352977],\n",
       "    [1.6767545446490977, 1.676518525552924, 3.757808754401348],\n",
       "    [2.5772047486387866, 3.6165606046095506, 5.938565950071487],\n",
       "    [2.4914375578254453, 3.5587656982619325, 9.169508066827387],\n",
       "    [1.9457358292015217, 1.2121588225402788, 7.558715644240567],\n",
       "    [4.045535251361213, 1.529819395390449, 5.389334049928514],\n",
       "    [4.945985455350901, 3.4698614744470775, 7.570091245598653],\n",
       "    [4.131302442174555, 1.5876143017380668, 2.158391933172614]],\n",
       "   'elements': ['U',\n",
       "    'U',\n",
       "    'U',\n",
       "    'Cu',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.619841, 5.66689, 7.591941],\n",
       "   'angles': [71.0703, 70.2028, 71.2074],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.998,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 'na',\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 'na',\n",
       "  'optb88vdw_total_energy': -6.8083,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.9919999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '73611',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.015,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85460.xml target='_blank' >JVASP-85460</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 7.45,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-85460.zip,https://ndownloader.figshare.com/files/23546039'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-615420',\n",
       "  'search': '-Cu-O-U'},\n",
       " {'jid': 'JVASP-97739',\n",
       "  'spg_number': '141',\n",
       "  'spg_symbol': 'I4_1/amd',\n",
       "  'formula': 'Sm2P3Pt6',\n",
       "  'formation_energy_peratom': -0.98025,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.129648565795649,\n",
       "     1.4277521e-09,\n",
       "     -0.3716873466796852],\n",
       "    [-0.033453228579635, 4.129512877342026, -0.3716873463902949],\n",
       "    [0.0010264826642795, 0.0010348260783076, 23.138558058516946]],\n",
       "   'coords': [[1.7308631775547452, 2.785743510761858, 7.667195751746914],\n",
       "    [0.6906031775547457, 3.8186360107618578, 19.236475751746916],\n",
       "    [3.4066268224452534, 0.31190398923814255, 3.1587042482530827],\n",
       "    [2.3663668224452534, 1.3447964892381423, 14.727984248253081],\n",
       "    [2.8778322411847403, 1.860419016872228, 20.410623562471212],\n",
       "    [0.504435, 1.54933875, 17.168074999999998],\n",
       "    [3.9180922411847403, 0.8275265168722283, 8.841343562471224],\n",
       "    [1.2193977588152587, 2.2701209831277707, 1.9845564375287787],\n",
       "    [3.592795, 2.58120125, 5.227105],\n",
       "    [0.17913775881525898, 3.3030134831277707, 13.553836437528783],\n",
       "    [1.9561613756857015, 0.9312569583961658, 10.170394402968276],\n",
       "    [1.4289748748791757, 2.481401508379154, 4.313063893133717],\n",
       "    [0.9239329621849018, 1.9722463243424095, 21.828909157140355],\n",
       "    [0.3887148748791763, 3.514294008379154, 15.882343893133715],\n",
       "    [2.6682551251208237, 1.6491384916208467, 18.08211610686628],\n",
       "    [3.173297037815097, 2.158293675657589, 0.5662708428596432],\n",
       "    [4.012292962184902, 3.0041088243424108, 9.887939157140353],\n",
       "    [0.08493703781509813, 1.1264311756575902, 12.507240842859643],\n",
       "    [1.1332286243142984, 0.10163554160383405, 1.027195597031724],\n",
       "    [2.9640013756857013, 4.028904458396165, 21.367984402968276],\n",
       "    [2.1410686243142987, 3.199283041603834, 12.224785597031723],\n",
       "    [3.7085151251208237, 0.6162459916208461, 6.512836106866282]],\n",
       "   'elements': ['Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt'],\n",
       "   'abc': [4.146343, 4.146339, 23.13856],\n",
       "   'angles': [95.1405, 95.1405, 89.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.33626,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 12.785,\n",
       "  'mepsy': 12.9747,\n",
       "  'mepsz': 40.1932,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '416138',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97739.xml target='_blank' >JVASP-97739</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '141',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 13.165,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570141',\n",
       "  'search': '-P-Pt-Sm'},\n",
       " {'jid': 'JVASP-98227',\n",
       "  'spg_number': '36',\n",
       "  'spg_symbol': 'Cmc2_1',\n",
       "  'formula': 'Ca3Ru2O7',\n",
       "  'formation_energy_peratom': -2.27476,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.18552877295825, -0.0, -1.4258530608392042],\n",
       "    [0.0, 5.5891488927617194, -0.0],\n",
       "    [1.3317104894e-05, 0.0, 10.142315701602277]],\n",
       "   'coords': [[3.802060179012024, 4.53606589666515, -1.0454413543541892],\n",
       "    [1.3834698209879774, 1.7414908966651497, -0.3804086456458112],\n",
       "    [4.838629970471457, 3.861776217112341, 2.5021306193793174],\n",
       "    [0.34691002952854244, 1.0672012171123422, 6.2143393806206815],\n",
       "    [2.30642262376295, 1.0672012171123422, 3.1984042587766943],\n",
       "    [2.8791173762370503, 3.861776217112341, 5.518065741223302],\n",
       "    [4.412764181882562, 1.396297388932588, 0.7906361561118767],\n",
       "    [1.7973681357371885, 4.190872388932588, 1.5097839486029778],\n",
       "    [3.3881718642628087, 1.396297388932588, 7.206686051397022],\n",
       "    [0.7727758181174376, 4.190872388932588, 7.925833843888122],\n",
       "    [2.709531298981661, 4.319060667933566, 3.293403951098466],\n",
       "    [2.47600870101834, 1.5244856679335652, 5.423066048901537],\n",
       "    [0.3385927982568302, 5.327250399730186, 2.2980886178703974],\n",
       "    [4.375709251861517, 1.2647010597488362, -1.2031759601750849],\n",
       "    [0.8098207481384847, 4.0592760597488375, -0.22267403982491574],\n",
       "    [1.8978813783354234, 0.2814417626385846, 8.00245230197485],\n",
       "    [3.2876586216645767, 3.0760167626385844, 0.7140176980251498],\n",
       "    [2.4604123011216164, 3.0760167626385844, 7.847774821321043],\n",
       "    [2.725127698878385, 0.2814417626385846, 0.8686951786789576],\n",
       "    [4.301568880515975, 5.327250399730186, 6.56834246215841],\n",
       "    [0.8839711194840238, 2.5326753997301883, 2.1481275378415914],\n",
       "    [4.84694720174317, 2.5326753997301883, 6.418381382129603],\n",
       "    [0.6447765031079488, 4.319060667933566, 5.926594604206493],\n",
       "    [4.540763496892049, 1.5244856679335652, 2.789875395793507]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ru',\n",
       "    'Ru',\n",
       "    'Ru',\n",
       "    'Ru',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.377989, 5.58915, 10.14232],\n",
       "   'angles': [90.0, 105.3744, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.643,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.99969,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.0760000000000005,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '153769,153770,153771,153772,153773,153774,153775,153776',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98227.xml target='_blank' >JVASP-98227</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '36',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.908,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-3258',\n",
       "  'search': '-Ca-O-Ru'},\n",
       " {'jid': 'JVASP-97338',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'SiP2O7',\n",
       "  'formation_energy_peratom': -2.39113,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 6.031,\n",
       "  'atoms': {'lattice_mat': [[4.719718561615085, 0.0931135479423421, 0.0],\n",
       "    [0.0135491233478, 7.652106473193473, 0.0],\n",
       "    [0.0, 0.0, 12.040985488480223]],\n",
       "   'coords': [[1.3449187180096231, 2.686644566749884, 10.226398925989367],\n",
       "    [1.0217162819903762, 1.185965433250116, 4.205903925989367],\n",
       "    [3.7115537180096245, 6.559254566749886, 7.8350860740106345],\n",
       "    [3.388351281990375, 5.058575433250114, 1.8145910740106335],\n",
       "    [3.378001485973891, 0.4682525841128214, 2.352872833692629],\n",
       "    [1.4402544842240868, 6.183503727756162, 5.809781935732336],\n",
       "    [1.3552685140261056, 7.276967415887178, 9.688117166307372],\n",
       "    [1.0249164859738926, 4.247752584112823, 3.667622166307374],\n",
       "    [3.79333948422409, 2.404003727756168, 0.2107130642676643],\n",
       "    [3.2930155157759096, 1.5617162722438331, 6.23120806426766],\n",
       "    [3.708353514026108, 3.497467415887178, 8.37336783369263],\n",
       "    [0.9399305157759109, 5.341216272243838, 11.830276935732341],\n",
       "    [0.41481554943771387, 6.626252181624605, 6.825406374165786],\n",
       "    [3.9176786167380313, 3.409056618966937, 1.3524264918321924],\n",
       "    [3.1686763832619684, 0.5566633810330649, 7.372921491832199],\n",
       "    [0.8155913832619716, 4.3361633810330655, 10.688563508167803],\n",
       "    [1.5645936167380292, 7.188556618966935, 4.668068508167806],\n",
       "    [2.7679005494377154, 2.8467521816246055, 11.236078625834216],\n",
       "    [4.318454450562284, 1.1189678183753966, 5.21558362583421],\n",
       "    [1.9653694505622856, 4.898467818375395, 0.8049113741657917],\n",
       "    [2.419843542294099, 1.3372856988184905, 3.1540739445618002],\n",
       "    [4.30658157741896, 5.74455724731102, 0.42604691685191737],\n",
       "    [4.6665114577059, 2.628434301181508, 9.174568944561802],\n",
       "    [2.313426457705897, 6.407934301181509, 8.8869160554382],\n",
       "    [0.06675854229410175, 5.116785698818492, 2.8664210554381953],\n",
       "    [0.10326256880227534, 0.5160683152481491, 2.8171583297173455],\n",
       "    [2.2633724311977232, 3.356541684751851, 8.837653329717346],\n",
       "    [4.630007431197724, 7.229151684751855, 9.223831670282655],\n",
       "    [2.469897568802276, 4.3886783152481454, 3.2033366702826513],\n",
       "    [1.9399465774189604, 1.8719472473110166, 5.594448083148083],\n",
       "    [2.8915761765990333, 6.694603268624627, 2.2483755375760954],\n",
       "    [1.8416938234009683, 1.0506167313753736, 9.7926144624239],\n",
       "    [0.5249411765990307, 2.8219932686246283, 3.772119462423905],\n",
       "    [0.9635654562874533, 4.797807355367085, 5.179977485777104],\n",
       "    [1.416619543712545, 6.7269126446329155, 11.200472485777109],\n",
       "    [3.7697045437125474, 2.9474126446329088, 6.861012514222892],\n",
       "    [3.3166504562874524, 1.018307355367091, 0.8405175142228974],\n",
       "    [2.793323422581039, 5.8732727526889805, 6.446541916851918],\n",
       "    [4.208328823400966, 4.923226731375373, 8.2688705375761],\n",
       "    [0.4266884225810396, 2.0006627526889815, 11.614943083148082]],\n",
       "   'elements': ['Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.720638, 7.652122, 12.04099],\n",
       "   'angles': [90.0, 90.0, 88.7684],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.84571,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '8096,14250',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97338.xml target='_blank' >JVASP-97338</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.086,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 40,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-18157',\n",
       "  'search': '-O-P-Si'},\n",
       " {'jid': 'JVASP-47963',\n",
       "  'spg_number': '31',\n",
       "  'spg_symbol': 'Pmn2_1',\n",
       "  'formula': 'Fe2OF3',\n",
       "  'formation_energy_peratom': -1.88091,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.0998966569685593, 0.0, 0.0],\n",
       "    [0.0, 4.774311223788577, 0.0],\n",
       "    [0.0, 0.0, 9.568757163107172]],\n",
       "   'coords': [[0.0, 0.156695344677878, 1.2970526293872555],\n",
       "    [0.0, 4.649282102968106, 6.058424105612473],\n",
       "    [1.54995, 2.543850344677878, 8.271707370612745],\n",
       "    [1.54995, 2.2621271029681056, 3.510335894387533],\n",
       "    [1.54995, 0.9601679134558255, 2.1317532670615327],\n",
       "    [0.0, 3.3473229134558253, 7.437006732938464],\n",
       "    [1.54995, 0.9727658277624904, 6.8890308244021075],\n",
       "    [0.0, 1.41369421162311, 9.242855963600443],\n",
       "    [0.0, 1.3960193738226105, 4.627827235572774],\n",
       "    [0.0, 3.3599208277624912, 2.67972917559789],\n",
       "    [1.54995, 3.7831743738226113, 4.9409327644272265],\n",
       "    [1.54995, 3.8008492116231114, 0.32590403639955917]],\n",
       "   'elements': ['Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [3.0999, 4.77431, 9.56876],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -3.84035,\n",
       "  'epsx': 62.6443,\n",
       "  'epsy': 78.282,\n",
       "  'epsz': 87.3729,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 17.389999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.85823,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 501.70901712,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 462.247025,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 39.46199212,\n",
       "  'max_ir_mode': 0.79,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -30.673333333333336,\n",
       "  'p-Seebeck': -31.576666666666664,\n",
       "  'n-powerfact': 198.70666666666668,\n",
       "  'p-powerfact': 203.88333333333333,\n",
       "  'ncond': 94060.73666666668,\n",
       "  'pcond': 94258.17,\n",
       "  'nkappa': 141355432333333.34,\n",
       "  'pkappa': 141233610666666.66,\n",
       "  'ehull': 0.0588,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-47963.xml target='_blank' >JVASP-47963</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '31',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.331,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-47963.zip,https://ndownloader.figshare.com/files/22955609',\n",
       "   'OPT-LOPTICS,JVASP-47963.zip,https://ndownloader.figshare.com/files/24825362',\n",
       "   'OPT-Bandst,JVASP-47963.zip,https://ndownloader.figshare.com/files/23941508',\n",
       "   'DFT-SCF,JVASP-47963.zip,https://ndownloader.figshare.com/files/23430026'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763052',\n",
       "  'search': '-F-Fe-O'},\n",
       " {'jid': 'JVASP-90229',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'MnAsPd',\n",
       "  'formation_energy_peratom': -0.13154,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -3.730185118285082],\n",
       "    [-3.342227103610604, -5.788907572481092, 0.0],\n",
       "    [-3.3420167569621717, 5.7887856810682035, 0.0]],\n",
       "   'coords': [[-1.9906426467885399, -3.4478929111464205, -1.865095],\n",
       "    [-2.7029671805747624, 7.230093556406247e-05, -1.865095],\n",
       "    [-5.332704230733812, -2.340921970090014, -1.865095],\n",
       "    [-3.341870377810462, 1.9295446873392545, 0.0],\n",
       "    [-3.34228018546402, -1.9294924579430974, 0.0],\n",
       "    [-7.067033732692997e-05, -0.00012240456894090733, -1.865095],\n",
       "    [-0.8839374460265578, -1.5310239931655745, 0.0],\n",
       "    [-4.916641433053378, 0.00019839092868980795, 0.0],\n",
       "    [-4.225758263981137, -4.257956962379456, 0.0]],\n",
       "   'elements': ['Mn', 'Mn', 'Mn', 'As', 'As', 'As', 'Pd', 'Pd', 'Pd'],\n",
       "   'abc': [3.73019, 6.684458, 6.684249],\n",
       "   'angles': [120.001, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[91.9, 150.9, 89.2, 0.0, -0.0, 0.0],\n",
       "   [150.9, 91.9, 89.2, -0.0, 0.0, -0.0],\n",
       "   [89.2, 89.2, 130.4, 0.0, 0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, -29.5, -0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, 16.8, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 0.0, 16.8]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -3.77897,\n",
       "  'epsx': 153.1977,\n",
       "  'epsy': 153.1867,\n",
       "  'epsz': 132.1649,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 10.962000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0984,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90229.xml target='_blank' >JVASP-90229</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 8.155,\n",
       "  'poisson': 0.38,\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 108.09,\n",
       "  'shear_modulus_gv': -0.19,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079035',\n",
       "  'search': '-As-Mn-Pd'},\n",
       " {'jid': 'JVASP-64094',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4LiRu',\n",
       "  'formation_energy_peratom': 0.97545,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.926380809455523, 4.926380809455523],\n",
       "    [4.926380809455523, 0.0, 4.926380809455523],\n",
       "    [4.926380809455523, 4.926380809455523, -0.0]],\n",
       "   'coords': [[6.1701812871506805, 3.682583639229271, 3.682583639229271],\n",
       "    [6.1701812871506805, 6.1701812871506805, 6.1701812871506805],\n",
       "    [3.682583639229271, 6.1701812871506805, 3.682583639229271],\n",
       "    [3.682583639229271, 3.682583639229271, 6.1701812871506805],\n",
       "    [2.46319, 2.46319, 2.46319],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Li', 'Ru'],\n",
       "   'abc': [6.966953, 6.966953, 6.966953],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.356,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': 0.03949,\n",
       "  'epsx': 137.3644,\n",
       "  'epsy': 137.3644,\n",
       "  'epsz': 137.3644,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.851,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9855,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64094.xml target='_blank' >JVASP-64094</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.565,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64094.zip,https://ndownloader.figshare.com/files/24861056',\n",
       "   'OPT-Bandst,JVASP-64094.zip,https://ndownloader.figshare.com/files/23977286',\n",
       "   'DFT-SCF,JVASP-64094.zip,https://ndownloader.figshare.com/files/23472341'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ddb781150d3706f9',\n",
       "  'search': '-Ba-Li-Ru'},\n",
       " {'jid': 'JVASP-90715',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'NiP2W',\n",
       "  'formation_energy_peratom': -0.58042,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.6810892444862786, -2.9117607595903334, -0.0],\n",
       "    [-1.6810892444862786, 2.9117607595903334, 0.0],\n",
       "    [0.0, -0.0, -11.298832231263077]],\n",
       "   'coords': [[0.0, 0.0, -5.649415],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-1.6810899999999998, -0.9706758287249403, -6.9328784857354435],\n",
       "    [-1.68109, 0.9706758287249402, -4.365951514264556],\n",
       "    [-1.68109, 0.9706758287249402, -1.2834634857354439],\n",
       "    [-1.6810899999999998, -0.9706758287249403, -10.015366514264558],\n",
       "    [-1.6810900000000004, 2.911675934264873, -8.4741225],\n",
       "    [-1.6810900000000004, -2.911675934264873, -2.8247075]],\n",
       "   'elements': ['Ni', 'Ni', 'P', 'P', 'P', 'P', 'W', 'W'],\n",
       "   'abc': [3.362203, 3.362203, 11.29883],\n",
       "   'angles': [90.0, 90.0, 120.0005],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -5.39193,\n",
       "  'epsx': 57.2976,\n",
       "  'epsy': 57.3025,\n",
       "  'epsz': 74.753,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90715.xml target='_blank' >JVASP-90715</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 9.142,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1086669',\n",
       "  'search': '-Ni-P-W'},\n",
       " {'jid': 'JVASP-52889',\n",
       "  'spg_number': '141',\n",
       "  'spg_symbol': 'I4_1/amd',\n",
       "  'formula': 'SrH4N2',\n",
       "  'formation_energy_peratom': -0.60111,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.51,\n",
       "  'atoms': {'lattice_mat': [[-2.733144430265053,\n",
       "     2.733144430265053,\n",
       "     5.484319334025065],\n",
       "    [2.733144430265053, -2.733144430265053, 5.484319334025065],\n",
       "    [2.733144430265053, 2.733144430265053, -5.484319334025065]],\n",
       "   'coords': [[2.220446049250313e-16, 2.7331399999999997, 2.74216],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.8157746757095388, 2.73314, -0.51837441067064],\n",
       "    [1.9173653242904622, -1.0297707401246884e-15, 4.965945589329363],\n",
       "    [0.8157746757095389, 1.064298919001475e-16, 3.2605344106706404],\n",
       "    [1.9173653242904614, 2.73314, -2.22378558932936],\n",
       "    [7.465860992755621e-16, 1.9173653242904605, 6.002694410670639],\n",
       "    [2.73314, 0.8157746757095388, 0.5183744106706396],\n",
       "    [2.7331399999999992, 1.9173653242904622, 2.223785589329362],\n",
       "    [-6.152150741062043e-16, 0.8157746757095395, 7.708105589329363],\n",
       "    [-4.440892098500626e-16, 2.7331400000000006, 5.368016021575626],\n",
       "    [-6.02295933160038e-18, 6.02295933160038e-18, 8.342783978424373],\n",
       "    [2.220446049250313e-16, 2.7331399999999997, 0.11630397842437379],\n",
       "    [-3.467448608208399e-17, 3.467448608208399e-17, 2.625856021575626]],\n",
       "   'elements': ['Sr',\n",
       "    'Sr',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N'],\n",
       "   'abc': [6.709536, 6.709536, 6.709536],\n",
       "   'angles': [131.9229, 131.9229, 70.3509],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.5, 0.5, 1.31], 'n': [0.48, 0.48, 0.47]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1000,\n",
       "  'optb88vdw_total_energy': -4.40949,\n",
       "  'epsx': 2.93,\n",
       "  'epsy': 2.93,\n",
       "  'epsz': 3.0242,\n",
       "  'mepsx': 2.372,\n",
       "  'mepsy': 2.372,\n",
       "  'mepsz': 2.3412,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.4766666666666666,\n",
       "  'avg_hole_mass': 0.77,\n",
       "  'icsd': '37371',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -123.24666666666667,\n",
       "  'p-Seebeck': 318.8066666666667,\n",
       "  'n-powerfact': 773.9266666666666,\n",
       "  'p-powerfact': 2414.646666666667,\n",
       "  'ncond': 50950.253333333334,\n",
       "  'pcond': 21040.066666666666,\n",
       "  'nkappa': 110651713333333.33,\n",
       "  'pkappa': 171404685666666.75,\n",
       "  'ehull': 0.0014,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-52889.xml target='_blank' >JVASP-52889</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '141',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 2.425,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-52889.zip,https://ndownloader.figshare.com/files/24837710',\n",
       "   'OPT-Bandst,JVASP-52889.zip,https://ndownloader.figshare.com/files/23968007',\n",
       "   'TBMBJ,JVASP-52889.zip,https://ndownloader.figshare.com/files/23666246',\n",
       "   'DFT-SCF,JVASP-52889.zip,https://ndownloader.figshare.com/files/23416541'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 4.802,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-696969',\n",
       "  'search': '-H-N-Sr'},\n",
       " {'jid': 'JVASP-86099',\n",
       "  'spg_number': '193',\n",
       "  'spg_symbol': 'P6_3/mcm',\n",
       "  'formula': 'Ho5NiPb3',\n",
       "  'formation_energy_peratom': -0.55769,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[9.068452193290709, -0.0, 0.0],\n",
       "    [-4.534226096645354, 7.85351030326639, -0.0],\n",
       "    [-0.0, 0.0, 6.641541396125798]],\n",
       "   'coords': [[-3.4513041547280046, 5.977829023273748, 4.981155],\n",
       "    [4.534227867559956, 2.617834048830025, 0.0],\n",
       "    [-7.867559956391569e-06, 5.235675951169974, 0.0],\n",
       "    [1.0829234569373836, 1.8756809767262526, 4.981155],\n",
       "    [4.534227867559956, 2.617834048830025, 3.32077],\n",
       "    [-1.082925845271996, 1.8756809767262526, 1.660385],\n",
       "    [6.9026006977906205, 0.0, 4.981155],\n",
       "    [3.4512965430626172, 5.977829023273748, 1.660385],\n",
       "    [-7.867559956391569e-06, 5.235675951169974, 3.32077],\n",
       "    [2.1658493022093794, 0.0, 1.660385],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 3.32077],\n",
       "    [-2.7242305855412816, 4.718501740285273, 1.660385],\n",
       "    [1.8099954226025166, 3.1350082597147266, 1.660385],\n",
       "    [2.7242245773974827, 4.718501740285273, 4.981155],\n",
       "    [5.448455162938766, 0.0, 1.660385],\n",
       "    [3.6199948370612343, 0.0, 4.981155],\n",
       "    [-1.809999414458718, 3.1350082597147266, 4.981155]],\n",
       "   'elements': ['Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Pb',\n",
       "    'Pb',\n",
       "    'Pb',\n",
       "    'Pb',\n",
       "    'Pb',\n",
       "    'Pb'],\n",
       "   'abc': [9.06845, 9.068454, 6.64154],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -1.85735,\n",
       "  'epsx': 130.2555,\n",
       "  'epsy': 130.2555,\n",
       "  'epsz': 136.0957,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '152605',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86099.xml target='_blank' >JVASP-86099</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '193',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 10.567,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86099.zip,https://ndownloader.figshare.com/files/25258064',\n",
       "   'OPT-Bandst,JVASP-86099.zip,https://ndownloader.figshare.com/files/24011090',\n",
       "   'DFT-SCF,JVASP-86099.zip,https://ndownloader.figshare.com/files/23566682'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568340',\n",
       "  'search': '-Ho-Ni-Pb'},\n",
       " {'jid': 'JVASP-107776',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'AlCo4',\n",
       "  'formation_energy_peratom': -0.03881,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.543623711484436,\n",
       "     -0.0007827130395228,\n",
       "     9.696919203348251],\n",
       "    [1.2499960327973012, 2.215295040453207, 9.696919203348251],\n",
       "    [-0.0013408507085468, -0.0007827169361857, 10.024981778081996]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.271589102547713, 1.3260380720500529, 17.62197699584787],\n",
       "    [0.7589911997443651, 0.44306042236387894, 5.887915841355935],\n",
       "    [3.033288800255635, 1.770679577636121, 23.530904158644063],\n",
       "    [1.5206908974522866, 0.8877019279499471, 11.796843004152125]],\n",
       "   'elements': ['Al', 'Co', 'Co', 'Co', 'Co'],\n",
       "   'abc': [10.024982, 10.024984, 10.02498],\n",
       "   'angles': [14.7059, 14.7059, 14.7059],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 5.361,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.98682,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 5.476,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2155,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107776.xml target='_blank' >JVASP-107776</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 7.716,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1228933',\n",
       "  'search': '-Al-Co'},\n",
       " {'jid': 'JVASP-43081',\n",
       "  'spg_number': '43',\n",
       "  'spg_symbol': 'Fdd2',\n",
       "  'formula': 'LiCuS',\n",
       "  'formation_energy_peratom': -0.83594,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.659,\n",
       "  'atoms': {'lattice_mat': [[6.039147676189117,\n",
       "     -0.0536494588179522,\n",
       "     0.0013022950149894],\n",
       "    [-0.0777743081250282, 6.038807552046672, -0.0138882613735286],\n",
       "    [-2.9819460637622788, -2.98006184788671, 5.54393338923103]],\n",
       "   'coords': [[1.5104266988943462, -0.0058897560770886466, 5.405678993255085],\n",
       "    [4.528064629987898, -0.03627943092690018, 2.637590183840403],\n",
       "    [-1.5502281955990784, 3.0371026852325382, 2.926569348436413],\n",
       "    [1.4724965097427296, 3.0016156232371305, 0.15844824425811493],\n",
       "    [1.5261332544479684, -1.511438124190589, 2.781133574030544],\n",
       "    [0.008293670212929784, -0.006007960156908331, 0.024216284323261002],\n",
       "    [1.4874680587515199, 1.5075418013521118, 2.790107742764678],\n",
       "    [2.9517441695003357, 6.005267351679092, -0.005108602385676198],\n",
       "    [3.1586970875265674, 1.3326643545557433, 4.16952216557803],\n",
       "    [-0.13787749560456072, -1.3456557379506535, 4.170690865935282],\n",
       "    [-0.17600841643770235, 1.6678760091446714, 1.3992421009665983],\n",
       "    [3.120245509807016, 4.34567793934089, 1.3893906142672796]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [6.039388, 6.039327, 6.964764],\n",
       "   'angles': [115.0973, 115.0974, 91.2468],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 25.4,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -1.79078,\n",
       "  'epsx': 6.5453,\n",
       "  'epsy': 6.5457,\n",
       "  'epsz': 6.3434,\n",
       "  'mepsx': 5.642,\n",
       "  'mepsy': 5.6426,\n",
       "  'mepsz': 5.5098,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0127,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43081.xml target='_blank' >JVASP-43081</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '43',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.373,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-43081.zip,https://ndownloader.figshare.com/files/24811910',\n",
       "   'OPT-Bandst,JVASP-43081.zip,https://ndownloader.figshare.com/files/23944148',\n",
       "   'TBMBJ,JVASP-43081.zip,https://ndownloader.figshare.com/files/23672246',\n",
       "   'DFT-SCF,JVASP-43081.zip,https://ndownloader.figshare.com/files/23369189'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 1.889,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-774736',\n",
       "  'search': '-Cu-Li-S'},\n",
       " {'jid': 'JVASP-90041',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'Zr6Ga2Fe',\n",
       "  'formation_energy_peratom': -0.38932,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -3.359429146388041],\n",
       "    [-3.911307610610658, -6.774582902341815, 0.0],\n",
       "    [-3.9111661111413545, 6.774501859472932, 0.0]],\n",
       "   'coords': [[-0.9719039270477491, -1.6833850822611653, 0.0],\n",
       "    [-5.878674670570544, 5.939959367281034e-05, 0.0],\n",
       "    [-4.883091762607336, -5.091127095398496, 0.0],\n",
       "    [-2.3315289079943637, -4.038321971288752, -1.679715],\n",
       "    [-3.159331415375945, 5.582962304124403e-05, -1.679715],\n",
       "    [-2.331456232330431, 4.038469235176791, -1.679715],\n",
       "    [-3.9111071763303378, 2.2582085641144722, 0.0],\n",
       "    [-3.911254788853208, -2.258084122045987, 0.0],\n",
       "    [-9.987890068674142e-06, -1.729951355827834e-05, -1.679715]],\n",
       "   'elements': ['Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Ga', 'Ga', 'Fe'],\n",
       "   'abc': [3.35943, 7.822613, 7.822474],\n",
       "   'angles': [120.0005, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -4.59428,\n",
       "  'epsx': 164.4085,\n",
       "  'epsy': 164.4161,\n",
       "  'epsz': 188.403,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90041.xml target='_blank' >JVASP-90041</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 6.927,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1080526',\n",
       "  'search': '-Fe-Ga-Zr'},\n",
       " {'jid': 'JVASP-97802',\n",
       "  'spg_number': '127',\n",
       "  'spg_symbol': 'P4/mbm',\n",
       "  'formula': 'Y2Pd2Pb',\n",
       "  'formation_energy_peratom': -0.89997,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.6484433662251847, 0.0, -0.0],\n",
       "    [0.0, 7.868506975713228, 0.0],\n",
       "    [-0.0, 0.0, 7.868506975713228]],\n",
       "   'coords': [[1.82422, 1.3530035267484015, 5.287258526748399],\n",
       "    [1.82422, 2.581251473251599, 1.3530035267484015],\n",
       "    [1.82422, 5.287258526748399, 6.5155064732516],\n",
       "    [1.82422, 6.5155064732516, 2.581251473251599],\n",
       "    [0.0, 2.9486622409662524, 6.882917240966253],\n",
       "    [0.0, 0.9855927590337459, 2.9486622409662524],\n",
       "    [0.0, 6.882917240966253, 4.919847759033747],\n",
       "    [0.0, 4.919847759033747, 0.9855927590337459],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 3.934255, 3.934255]],\n",
       "   'elements': ['Y', 'Y', 'Y', 'Y', 'Pd', 'Pd', 'Pd', 'Pd', 'Pb', 'Pb'],\n",
       "   'abc': [3.64844, 7.86851, 7.86851],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.40214,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '99189',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97802.xml target='_blank' >JVASP-97802</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '127',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 8.79,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-21508',\n",
       "  'search': '-Pb-Pd-Y'},\n",
       " {'jid': 'JVASP-12162',\n",
       "  'spg_number': '10',\n",
       "  'spg_symbol': 'P2/m',\n",
       "  'formula': 'BaCaI4',\n",
       "  'formation_energy_peratom': -1.74197,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.154,\n",
       "  'atoms': {'lattice_mat': [[6.888575746811869, 0.0, 0.0776341079411127],\n",
       "    [0.0, 4.728891260492378, 0.0],\n",
       "    [0.0749486469618666, 0.0, 8.39381267870567]],\n",
       "   'coords': [[0.037475, 2.364445, 4.196905],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.9172301568447085, 0.0, 5.831309506834814],\n",
       "    [1.7341518189438998, 2.364445, 1.2096782277838383],\n",
       "    [5.229378181056102, 2.364445, 7.261761772216161],\n",
       "    [5.04629984315529, 0.0, 2.6401304931651883]],\n",
       "   'elements': ['Ba', 'Ca', 'I', 'I', 'I', 'I'],\n",
       "   'abc': [6.889017, 4.72889, 8.394145],\n",
       "   'angles': [90.0, 88.8427, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[25.7, 7.4, 7.9, -0.0, 2.9, -0.0],\n",
       "   [7.4, 16.1, 8.5, -0.0, 0.2, -0.0],\n",
       "   [7.9, 8.5, 28.7, -0.0, -2.7, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 5.0, -0.0, 3.1],\n",
       "   [2.9, 0.2, -2.7, -0.0, 5.4, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 3.1, -0.0, 9.1]],\n",
       "  'effective_masses_300K': {'p': [0.41, 1.81, 1.81], 'n': [1.6, 0.6, 0.67]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.30674,\n",
       "  'epsx': 3.928,\n",
       "  'epsy': 4.0678,\n",
       "  'epsz': 4.1254,\n",
       "  'mepsx': 3.4902,\n",
       "  'mepsy': 3.6234,\n",
       "  'mepsz': 3.6247,\n",
       "  'modes': [-0.19,\n",
       "   -0.07,\n",
       "   -0.07,\n",
       "   28.73,\n",
       "   39.72,\n",
       "   60.78,\n",
       "   60.88,\n",
       "   69.92,\n",
       "   70.02,\n",
       "   75.54,\n",
       "   85.57,\n",
       "   89.8,\n",
       "   94.96,\n",
       "   100.2,\n",
       "   110.52,\n",
       "   145.2,\n",
       "   167.23,\n",
       "   179.67],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 75.551,\n",
       "  'avg_elec_mass': 0.9566666666666667,\n",
       "  'avg_hole_mass': 1.3433333333333335,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 6.924988020000001,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.78367229,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 3.19405435,\n",
       "  'max_ir_mode': 180.24,\n",
       "  'min_ir_mode': 28.26,\n",
       "  'n-Seebeck': -236.65333333333334,\n",
       "  'p-Seebeck': 223.22333333333333,\n",
       "  'n-powerfact': 2166.4233333333336,\n",
       "  'p-powerfact': 1024.01,\n",
       "  'ncond': 35702.799999999996,\n",
       "  'pcond': 22666.61666666667,\n",
       "  'nkappa': 169359905333333.34,\n",
       "  'pkappa': 87594080000000.0,\n",
       "  'ehull': 0.067,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Ba',\n",
       "    'f',\n",
       "    '14.447',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '29.941',\n",
       "    '-21.817',\n",
       "    '-0.0',\n",
       "    '-21.817',\n",
       "    '-44.387'],\n",
       "   ['Ca',\n",
       "    'a',\n",
       "    '-4.58',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '3.315',\n",
       "    '3.7',\n",
       "    '-0.0',\n",
       "    '3.7',\n",
       "    '1.264'],\n",
       "   ['I',\n",
       "    'm',\n",
       "    '-49.213',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '3.461',\n",
       "    '-17.372',\n",
       "    '0.0',\n",
       "    '-17.372',\n",
       "    '45.753'],\n",
       "   ['I',\n",
       "    'n',\n",
       "    '75.551',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-56.718',\n",
       "    '20.847',\n",
       "    '0.0',\n",
       "    '20.847',\n",
       "    '-18.833']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-12162.xml target='_blank' >JVASP-12162</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '10',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.161,\n",
       "  'poisson': 0.29,\n",
       "  'raw_files': ['FD-ELAST,JVASP-12162.zip,https://ndownloader.figshare.com/files/22992428',\n",
       "   'DFPT,JVASP-12162.zip,https://ndownloader.figshare.com/files/22947263',\n",
       "   'OPT-LOPTICS,JVASP-12162.zip,https://ndownloader.figshare.com/files/24236132',\n",
       "   'OPT-Bandst,JVASP-12162.zip,https://ndownloader.figshare.com/files/23780645',\n",
       "   'TBMBJ,JVASP-12162.zip,https://ndownloader.figshare.com/files/23579591',\n",
       "   'DFT-SCF,JVASP-12162.zip,https://ndownloader.figshare.com/files/23189849'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 13.12,\n",
       "  'shear_modulus_gv': 7.01,\n",
       "  'mbj_bandgap': 4.107,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-753575',\n",
       "  'search': '-Ba-Ca-I'},\n",
       " {'jid': 'JVASP-1840',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'LiDySe2',\n",
       "  'formation_energy_peratom': -1.78119,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.56,\n",
       "  'atoms': {'lattice_mat': [[3.8615506171635428,\n",
       "     -0.0044777584975641,\n",
       "     5.6710616955551405],\n",
       "    [1.7441527090599414, 3.445218021776314, 5.671061693680059],\n",
       "    [-0.0072959908249689, -0.0044777566080698, 6.860936786021288]],\n",
       "   'coords': [[2.7992, 1.71813, 9.10153],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.3909049093826202, 0.8537280122738379, 4.5224931265712],\n",
       "    [4.207495090617379, 2.5825319877261617, 13.680566873428798]],\n",
       "   'elements': ['Li', 'Dy', 'Se', 'Se'],\n",
       "   'abc': [6.860941, 6.860942, 6.860945],\n",
       "   'angles': [34.3128, 34.3128, 34.3128],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 33.04,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[99.8, 28.4, 22.6, 0.0, 2.4, 0.0],\n",
       "   [28.4, 99.8, 22.6, 0.0, -2.4, 0.0],\n",
       "   [22.6, 22.6, 70.8, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 35.7, 0.0, 2.4],\n",
       "   [2.4, -2.4, 0.0, 0.0, 20.2, 0.0],\n",
       "   [0.0, 0.0, 0.0, 2.4, 0.0, 20.2]],\n",
       "  'effective_masses_300K': {'p': [1.66, 1.74, 0.47], 'n': [0.39, 0.38, 0.53]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -3.4069,\n",
       "  'epsx': 7.6039,\n",
       "  'epsy': 7.6439,\n",
       "  'epsz': 6.9899,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-112.1,\n",
       "   -71.58,\n",
       "   -71.58,\n",
       "   -70.58,\n",
       "   -54.58,\n",
       "   -54.58,\n",
       "   -38.64,\n",
       "   -30.29,\n",
       "   -30.29,\n",
       "   -0.06,\n",
       "   -0.04,\n",
       "   0.03,\n",
       "   122.96,\n",
       "   122.96,\n",
       "   138.52,\n",
       "   138.52,\n",
       "   156.24,\n",
       "   174.25,\n",
       "   174.25,\n",
       "   180.42,\n",
       "   272.07],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 2.904,\n",
       "  'avg_elec_mass': 0.43333333333333335,\n",
       "  'avg_hole_mass': 1.29,\n",
       "  'icsd': '44964',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 20.842420830000002,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 7.34554981,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 13.49687368,\n",
       "  'max_ir_mode': 1.18,\n",
       "  'min_ir_mode': 0.46,\n",
       "  'n-Seebeck': -212.55000000000004,\n",
       "  'p-Seebeck': 252.95666666666668,\n",
       "  'n-powerfact': 2725.203333333333,\n",
       "  'p-powerfact': 1941.0766666666668,\n",
       "  'ncond': 60274.30000000001,\n",
       "  'pcond': 35534.14666666667,\n",
       "  'nkappa': 232574096666666.66,\n",
       "  'pkappa': 157996733333333.34,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'b',\n",
       "    '-0.067',\n",
       "    '0.014',\n",
       "    '0.073',\n",
       "    '0.014',\n",
       "    '-0.081',\n",
       "    '0.045',\n",
       "    '0.073',\n",
       "    '0.045',\n",
       "    '0.148'],\n",
       "   ['Se',\n",
       "    'c',\n",
       "    '1.315',\n",
       "    '-0.271',\n",
       "    '-1.433',\n",
       "    '-0.271',\n",
       "    '1.59',\n",
       "    '-0.88',\n",
       "    '-1.433',\n",
       "    '-0.88',\n",
       "    '-2.904'],\n",
       "   ['Dy',\n",
       "    'a',\n",
       "    '-1.044',\n",
       "    '0.211',\n",
       "    '1.132',\n",
       "    '0.211',\n",
       "    '-1.257',\n",
       "    '0.694',\n",
       "    '1.132',\n",
       "    '0.694',\n",
       "    '2.301']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1840.xml target='_blank' >JVASP-1840</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.939,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': ['FD-ELAST,JVASP-1840.zip,https://ndownloader.figshare.com/files/22976270',\n",
       "   'DFPT,JVASP-1840.zip,https://ndownloader.figshare.com/files/22942418',\n",
       "   'OPT-LOPTICS,JVASP-1840.zip,https://ndownloader.figshare.com/files/24038234',\n",
       "   'OPT-Bandst,JVASP-1840.zip,https://ndownloader.figshare.com/files/23711744',\n",
       "   'TBMBJ,JVASP-1840.zip,https://ndownloader.figshare.com/files/23573348',\n",
       "   'DFT-SCF,JVASP-1840.zip,https://ndownloader.figshare.com/files/23152619'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 46.4,\n",
       "  'shear_modulus_gv': 28.34,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-15795',\n",
       "  'search': '-Dy-Li-Se'},\n",
       " {'jid': 'JVASP-14615',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Al',\n",
       "  'formation_energy_peratom': -0.0,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.4907700981238134,\n",
       "     -1.4394159e-09,\n",
       "     1.4380466239296124],\n",
       "    [0.8302566980175101, 2.3483206266705863, 1.4380466239296121],\n",
       "    [-4.0712846e-09, -2.8788329e-09, 2.876094261962568]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['Al'],\n",
       "   'abc': [2.876095, 2.876096, 2.87609],\n",
       "   'angles': [60.0, 59.9999, 59.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[93.4, 58.2, 58.2, -0.0, -0.0, -0.0],\n",
       "   [58.2, 93.4, 58.2, 0.0, -0.0, -0.0],\n",
       "   [58.2, 58.2, 93.4, -0.0, 0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 16.2, 0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 16.2, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 0.0, 16.2]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.24768,\n",
       "  'epsx': 85.815,\n",
       "  'epsy': 85.815,\n",
       "  'epsz': 85.815,\n",
       "  'mepsx': 86.1463,\n",
       "  'mepsy': 86.1468,\n",
       "  'mepsz': 86.1467,\n",
       "  'modes': [-0.0, 0.0, 0.0, 168.29, 304.28],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '240129,52611,53772,53773,53774,53775,52255,44321,150692,44713,606000,606001,606003,606004,606006,606007,43423,64700,182727,166867,43492,77363',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -3.0499999999999994,\n",
       "  'p-Seebeck': -2.99,\n",
       "  'n-powerfact': 285.76,\n",
       "  'p-powerfact': 274.35,\n",
       "  'ncond': 30775078.67,\n",
       "  'pcond': 30717789.663333338,\n",
       "  'nkappa': 4.539177866666666e+16,\n",
       "  'pkappa': 4.535310066666664e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14615.xml target='_blank' >JVASP-14615</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.663,\n",
       "  'poisson': 0.39,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14615.zip,https://ndownloader.figshare.com/files/22987940',\n",
       "   'OPT-LOPTICS,JVASP-14615.zip,https://ndownloader.figshare.com/files/24247442',\n",
       "   'OPT-Bandst,JVASP-14615.zip,https://ndownloader.figshare.com/files/23790428',\n",
       "   'TBMBJ,JVASP-14615.zip,https://ndownloader.figshare.com/files/23605877',\n",
       "   'DFT-SCF,JVASP-14615.zip,https://ndownloader.figshare.com/files/23217410'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 69.93,\n",
       "  'shear_modulus_gv': 16.76,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-134',\n",
       "  'search': '-Al'},\n",
       " {'jid': 'JVASP-15832',\n",
       "  'spg_number': '122',\n",
       "  'spg_symbol': 'I-42d',\n",
       "  'formula': 'NiS2',\n",
       "  'formation_energy_peratom': 0.00882,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.535840531311797,\n",
       "     4.009179e-10,\n",
       "     -2.062948487787713],\n",
       "    [-0.9382504900597785, 4.437737911793585, -2.0629485521191824],\n",
       "    [-0.1567625047283669, -0.193372068714563, 5.673311908141328]],\n",
       "   'coords': [[0.35189250000000005, 3.23162, 0.7737050000000001],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [3.047964422100801, 3.834680000003303, -2.164211221559036],\n",
       "    [2.587485183236416, 0.4691132271332556, 2.6801462216182403],\n",
       "    [1.3706430778991987, 1.6158099999966975, -0.15650877844096386],\n",
       "    [-0.1244326832364154, 2.5691367728667434, 2.73539377838176]],\n",
       "   'elements': ['Ni', 'Ni', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [4.982932, 4.982932, 5.678769],\n",
       "   'angles': [116.0231, 116.0231, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[37.3, 22.4, 23.1, -0.0, 0.0, -0.0],\n",
       "   [22.4, 37.3, 23.1, 0.0, 0.0, -0.0],\n",
       "   [23.1, 23.1, 30.0, -0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 11.4, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, 13.8, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 0.0, 13.8]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -2.11994,\n",
       "  'epsx': 163.6025,\n",
       "  'epsy': 169.9888,\n",
       "  'epsz': 210.5499,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-67.75,\n",
       "   -66.75,\n",
       "   -64.07,\n",
       "   -33.88,\n",
       "   -2.22,\n",
       "   0.07,\n",
       "   0.07,\n",
       "   52.85,\n",
       "   70.3,\n",
       "   84.54,\n",
       "   87.81,\n",
       "   107.8,\n",
       "   127.15,\n",
       "   269.13,\n",
       "   299.19,\n",
       "   319.79,\n",
       "   336.83,\n",
       "   337.63,\n",
       "   339.72,\n",
       "   342.25,\n",
       "   353.1,\n",
       "   362.47,\n",
       "   377.72],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 11.376,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 8.47,\n",
       "  'p-Seebeck': 8.353333333333333,\n",
       "  'n-powerfact': 205.05000000000004,\n",
       "  'p-powerfact': 204.9366666666667,\n",
       "  'ncond': 2622706.8666666667,\n",
       "  'pcond': 2627839.0666666664,\n",
       "  'nkappa': 3759959933333333.5,\n",
       "  'pkappa': 3764443233333332.5,\n",
       "  'ehull': 0.3679,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Ni',\n",
       "    'a',\n",
       "    '1.741',\n",
       "    '-1.5',\n",
       "    '-2.661',\n",
       "    '-1.5',\n",
       "    '1.13',\n",
       "    '-3.278',\n",
       "    '-2.661',\n",
       "    '-3.278',\n",
       "    '-2.872'],\n",
       "   ['S',\n",
       "    'd',\n",
       "    '-2.443',\n",
       "    '-3.233',\n",
       "    '7.924',\n",
       "    '-3.233',\n",
       "    '-8.932',\n",
       "    '-7.109',\n",
       "    '7.924',\n",
       "    '-7.109',\n",
       "    '11.376']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15832.xml target='_blank' >JVASP-15832</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '122',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 3.689,\n",
       "  'poisson': 0.34,\n",
       "  'raw_files': ['FD-ELAST,JVASP-15832.zip,https://ndownloader.figshare.com/files/22989128',\n",
       "   'OPT-LOPTICS,JVASP-15832.zip,https://ndownloader.figshare.com/files/24248273',\n",
       "   'OPT-Bandst,JVASP-15832.zip,https://ndownloader.figshare.com/files/23816069',\n",
       "   'DFT-SCF,JVASP-15832.zip,https://ndownloader.figshare.com/files/23262080'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 26.87,\n",
       "  'shear_modulus_gv': 10.2,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mvc-7056',\n",
       "  'search': '-Ni-S'},\n",
       " {'jid': 'JVASP-92195',\n",
       "  'spg_number': '38',\n",
       "  'spg_symbol': 'Amm2',\n",
       "  'formula': 'CeMg6Zn',\n",
       "  'formation_energy_peratom': 0.01987,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[7.186209386328665, 0.6882454234189702, 0.0],\n",
       "    [-2.9971218344205965, 5.191666984581678, 0.0],\n",
       "    [0.0, 0.0, 4.857952961636882]],\n",
       "   'coords': [[-1.669041960782402, 4.2281197656446174, 1.2144875],\n",
       "    [3.578739612354538, 2.0259966923891213, 1.2144875],\n",
       "    [2.044993208372644, 4.682338512336664, 1.2144875],\n",
       "    [1.9734827380485953, 1.1264690683546645, 3.6434625],\n",
       "    [0.46355417046216296, 3.741684191363426, 3.6434625],\n",
       "    [6.013522995502963, 1.741552435094676, 3.6434625],\n",
       "    [3.691799699518891, 3.862150084427299, 3.6434625],\n",
       "    [0.6593257140925677, 2.1113543636295704, 1.2144875]],\n",
       "   'elements': ['Ce', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn'],\n",
       "   'abc': [7.219093, 5.994678, 4.85795],\n",
       "   'angles': [90.0, 90.0, 114.5268],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.935,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': 0.7694,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.777,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1004,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-92195.xml target='_blank' >JVASP-92195</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '38',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.05,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1099273',\n",
       "  'search': '-Ce-Mg-Zn'},\n",
       " {'jid': 'JVASP-98445',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'KAl2NiP3H4O14',\n",
       "  'formation_energy_peratom': -2.14081,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.517,\n",
       "  'atoms': {'lattice_mat': [[6.207348600621897,\n",
       "     5.041633339726152,\n",
       "     -2.0323037913988804],\n",
       "    [-6.207348600621897, 5.041633339726152, 2.0323037913988804],\n",
       "    [0.014260377109282, 0.0, 8.741807880552935]],\n",
       "   'coords': [[0.0035649999999998413, 8.703869483180487, 2.1854525],\n",
       "    [0.01069500000000001, 1.379390516819512, 6.5563575],\n",
       "    [-2.1145872447530323, 5.8118410197268, 8.80651754352606],\n",
       "    [2.135977244753032, 5.8118410197268, 4.3061974564739405],\n",
       "    [2.1288472447530298, 4.2714189802732, -0.06470754352606158],\n",
       "    [-2.12171724475303, 4.2714189802732, 4.435612543526061],\n",
       "    [0.010695000000000275, 7.841335181584435, 6.5563575],\n",
       "    [0.003564999999999916, 2.24192481841556, 2.1854525],\n",
       "    [0.0035649999999999575, 5.024169670318509, 2.1854525],\n",
       "    [0.010695000000000034, 5.059090329681485, 6.5563575],\n",
       "    [3.6243301768461555, 6.2973038224518865, 1.6520266554416],\n",
       "    [3.6314601768461507, 3.7859561775481128, 6.0229316554415995],\n",
       "    [-3.6100701768461505, 3.7859561775481128, 7.089783344558399],\n",
       "    [-3.6172001768461555, 6.2973038224518865, 2.718878344558399],\n",
       "    [-4.34454123905097, 3.7882335885454297, 10.161118050805989],\n",
       "    [4.358801239050967, 6.295026411454569, -1.4193080508059854],\n",
       "    [-4.351671239050966, 6.295026411454569, 5.790213050805983],\n",
       "    [4.36593123905097, 3.7882335885454297, 2.9515969491940104],\n",
       "    [-1.7961501397527868, 2.798991346967249, 8.927567384777754],\n",
       "    [1.8175401397527868, 2.798991346967249, 4.185147615222244],\n",
       "    [1.8104101397527848, 7.284268653032752, -0.18575738477775294],\n",
       "    [-1.803280139752785, 7.284268653032752, 4.556662384777752],\n",
       "    [2.9063077844735674, 7.337399041800351, 4.791636324162786],\n",
       "    [-2.8849177844735676, 7.337399041800351, 8.321078675837214],\n",
       "    [-3.403043762106278, 4.598424484559236, 5.784388173324839],\n",
       "    [3.424433762106278, 4.598424484559236, 7.32832682667516],\n",
       "    [3.417303762106281, 5.484835515440757, 2.957421826675158],\n",
       "    [-3.4101737621062806, 5.484835515440757, 1.413483173324838],\n",
       "    [-2.529963954238442, 5.894330628950439, 3.769815901270509],\n",
       "    [2.537093954238442, 5.894330628950439, 0.6010890987294899],\n",
       "    [2.5442239542384426, 4.18892937104956, 4.971994098729489],\n",
       "    [-2.522833954238442, 4.18892937104956, 8.14072090127051],\n",
       "    [0.7646131615274218, 5.9496555823570425, 3.146519656529689],\n",
       "    [-0.7574831615274213, 5.9496555823570425, 1.2243853434703103],\n",
       "    [-0.7503531615274189, 4.133604417642954, 5.595290343470303],\n",
       "    [-1.1804444042258715, 0.9494594487761412, 3.166014259742956],\n",
       "    [-0.9158629595029435, 4.030794953047543, 2.9510218110929283],\n",
       "    [0.9229929595029435, 4.030794953047543, 1.4198831889070713],\n",
       "    [0.9301229595029435, 6.052465046952455, 5.7907881889070705],\n",
       "    [-0.9087329595029436, 6.052465046952454, 7.321926811092928],\n",
       "    [-1.256306809241829, 2.04028586390347, 0.5064531656911399],\n",
       "    [1.263436809241829, 2.04028586390347, 3.8644518343088614],\n",
       "    [1.2705668092418332, 8.042974136096523, 8.235356834308858],\n",
       "    [-1.2491768092418338, 8.042974136096523, 4.877358165691141],\n",
       "    [1.1875744042258716, 0.9494594487761413, 1.2048907402570461],\n",
       "    [2.8991777844735642, 2.7458609581996463, 0.4207313241627862],\n",
       "    [5.03403559577413, 4.09217055122386, 5.504619259742953],\n",
       "    [-5.01264559577413, 4.092170551223861, 7.6080957402570455],\n",
       "    [0.7717431615274191, 4.133604417642955, 7.517424656529696],\n",
       "    [-2.892047784473564, 2.7458609581996467, 3.950173675837215]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [8.251028, 8.251028, 8.741822],\n",
       "   'angles': [75.8134, 104.1866, 104.6719],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.14591,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.875999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '75347',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98445.xml target='_blank' >JVASP-98445</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.868,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 50,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-744988',\n",
       "  'search': '-Al-H-K-Ni-O-P'},\n",
       " {'jid': 'JVASP-16932',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'CrO3',\n",
       "  'formation_energy_peratom': -1.40173,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.607126660118592, 0.0, 0.0],\n",
       "    [0.0, 3.607126660118592, 0.0],\n",
       "    [0.0, -0.0, 3.607126660118592]],\n",
       "   'coords': [[1.803565, 1.803565, 1.803565],\n",
       "    [1.803565, 0.0, 1.803565],\n",
       "    [1.803565, 1.803565, 0.0],\n",
       "    [0.0, 1.803565, 1.803565]],\n",
       "   'elements': ['Cr', 'O', 'O', 'O'],\n",
       "   'abc': [3.60713, 3.60713, 3.60713],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 90,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -5.4013,\n",
       "  'epsx': 41.1712,\n",
       "  'epsy': 41.1712,\n",
       "  'epsz': 41.1712,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 28.986,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 9.52,\n",
       "  'p-Seebeck': 9.53,\n",
       "  'n-powerfact': 341.03,\n",
       "  'p-powerfact': 342.06,\n",
       "  'ncond': 3759993.2999999993,\n",
       "  'pcond': 3768988.0,\n",
       "  'nkappa': 5578241000000001.0,\n",
       "  'pkappa': 5585185100000000.0,\n",
       "  'ehull': 0.3039,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Cr',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-14.493',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '28.986',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-14.493']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-16932.xml target='_blank' >JVASP-16932</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.538,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-16932.zip,https://ndownloader.figshare.com/files/24253319',\n",
       "   'OPT-Bandst,JVASP-16932.zip,https://ndownloader.figshare.com/files/23815655',\n",
       "   'DFT-SCF,JVASP-16932.zip,https://ndownloader.figshare.com/files/23245952'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mvc-11548',\n",
       "  'search': '-Cr-O'},\n",
       " {'jid': 'JVASP-50108',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'LuGaO3',\n",
       "  'formation_energy_peratom': -2.99117,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.754,\n",
       "  'atoms': {'lattice_mat': [[3.4433673533140112,\n",
       "     -1.10495088143e-05,\n",
       "     -4.74102872066e-05],\n",
       "    [-1.7216941129369132, 2.982073107877127, -1.85286375387e-05],\n",
       "    [-0.0001595735647816, -0.0001713245338824, 11.710045331408056]],\n",
       "   'coords': [[-7.3855418356425e-05,\n",
       "     0.00011583640722408244,\n",
       "     8.648870284302808e-06],\n",
       "    [-2.3410844136449618e-05, -9.412717562313309e-05, 5.855021826806229],\n",
       "    [-8.667961591350966e-05, 1.9880316601758035, 2.9274759143016285],\n",
       "    [1.7215033815174976, 0.9939729477583423, 8.782504029636417],\n",
       "    [-0.00011256893943621572, 1.9881382650545814, 0.998880942884896],\n",
       "    [-5.313865653622941e-05, 3.178560002313928e-05, 2.9275094602391256],\n",
       "    [-4.989976601052739e-05, 1.9879386235707504, 4.856054168525953],\n",
       "    [-0.00020340740547274749, -7.784620305320756e-05, 8.78252690207306],\n",
       "    [1.7214657293123088, 0.9939706910174173, 10.711105399942396],\n",
       "    [1.7216009035460522, 0.9939865600545261, 6.853915992749966]],\n",
       "   'elements': ['Lu', 'Lu', 'Ga', 'Ga', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [3.44337, 3.443393, 11.71005],\n",
       "   'angles': [90.0007, 90.0016, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[91.69139480599162,\n",
       "    4.669329138513675,\n",
       "    43.88061959866903,\n",
       "    3.4115892922111897,\n",
       "    91.68050687887927,\n",
       "    67.02512909539286],\n",
       "   [74.22079765028909,\n",
       "    3.410081023539547,\n",
       "    4.668611541505456,\n",
       "    21.44906010190843,\n",
       "    43.87753681445854,\n",
       "    80.27054756700542],\n",
       "   [91.6921907307198,\n",
       "    91.69143072961592,\n",
       "    21.448141150633774,\n",
       "    74.21714811934683,\n",
       "    27.826314867709357,\n",
       "    39.044560679586354],\n",
       "   [43.88138144343756,\n",
       "    27.829616126291185,\n",
       "    32.49743120020529,\n",
       "    27.8274954357,\n",
       "    91.67581871874503,\n",
       "    23.32905336031051],\n",
       "   [27.829845729819766,\n",
       "    3.410330465847963,\n",
       "    91.68753543145485,\n",
       "    4.666927295844573,\n",
       "    74.21265466540066,\n",
       "    67.02583674631612],\n",
       "   [74.22121986266086,\n",
       "    21.44753009106322,\n",
       "    27.828439169254338,\n",
       "    3.4125986831737407,\n",
       "    80.26981267556772,\n",
       "    23.32917358995779]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -5.15509,\n",
       "  'epsx': 4.146,\n",
       "  'epsy': 4.146,\n",
       "  'epsz': 4.0879,\n",
       "  'mepsx': 3.1979,\n",
       "  'mepsy': 3.1979,\n",
       "  'mepsz': 3.1222,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Lu',\n",
       "    'a',\n",
       "    '-106.234',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-106.24',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '212.474'],\n",
       "   ['Ga',\n",
       "    'c',\n",
       "    '38.221',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '38.22',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-76.442'],\n",
       "   ['O',\n",
       "    'f',\n",
       "    '-23.166',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-23.165',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '46.331'],\n",
       "   ['O',\n",
       "    'b',\n",
       "    '49.899',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '49.9',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-99.799']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50108.xml target='_blank' >JVASP-50108</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 8.084,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-50108.zip,https://ndownloader.figshare.com/files/24827861',\n",
       "   'OPT-Bandst,JVASP-50108.zip,https://ndownloader.figshare.com/files/23944394',\n",
       "   'TBMBJ,JVASP-50108.zip,https://ndownloader.figshare.com/files/23642753',\n",
       "   'DFT-SCF,JVASP-50108.zip,https://ndownloader.figshare.com/files/23420462'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 59.57,\n",
       "  'shear_modulus_gv': 18.86,\n",
       "  'mbj_bandgap': 4.532,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-755342',\n",
       "  'search': '-Ga-Lu-O'},\n",
       " {'jid': 'JVASP-64437',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4NbZn',\n",
       "  'formation_energy_peratom': 0.97481,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.97827233342302, 4.97827233342302],\n",
       "    [4.97827233342302, -0.0, 4.97827233342302],\n",
       "    [4.97827233342302, 4.97827233342302, -0.0]],\n",
       "   'coords': [[6.22191254859287, 3.7346274514071296, 3.7346274514071296],\n",
       "    [6.22191254859287, 6.22191254859287, 6.22191254859287],\n",
       "    [3.7346274514071296, 6.22191254859287, 3.7346274514071296],\n",
       "    [3.7346274514071296, 3.7346274514071296, 6.22191254859287],\n",
       "    [2.489135, 2.489135, 2.489135],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Nb', 'Zn'],\n",
       "   'abc': [7.040337, 7.040337, 7.040337],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.679,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.32265,\n",
       "  'epsx': 212.641,\n",
       "  'epsy': 212.641,\n",
       "  'epsz': 212.641,\n",
       "  'mepsx': 258.6273,\n",
       "  'mepsy': 258.5999,\n",
       "  'mepsz': 258.6136,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.544,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.077,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64437.xml target='_blank' >JVASP-64437</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.762,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64437.zip,https://ndownloader.figshare.com/files/24862307',\n",
       "   'OPT-Bandst,JVASP-64437.zip,https://ndownloader.figshare.com/files/23973863',\n",
       "   'TBMBJ,JVASP-64437.zip,https://ndownloader.figshare.com/files/23686466',\n",
       "   'DFT-SCF,JVASP-64437.zip,https://ndownloader.figshare.com/files/23473850'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-5e36116f011e67bc',\n",
       "  'search': '-Ba-Nb-Zn'},\n",
       " {'jid': 'JVASP-19923',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'MnSe',\n",
       "  'formation_energy_peratom': -0.26969,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.288222433077281,\n",
       "     -2.6855968e-09,\n",
       "     1.8984559253456244],\n",
       "    [1.096074472628417, 3.1001658464890838, 1.8984559253456244],\n",
       "    [0.0, 0.0, 3.7969118506912487]],\n",
       "   'coords': [[0.0, 0.0, 0.0], [2.192145, 1.550085, 3.7969150000000003]],\n",
       "   'elements': ['Mn', 'Se'],\n",
       "   'abc': [3.796912, 3.796916, 3.79691],\n",
       "   'angles': [60.0, 59.9999, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.569,\n",
       "  'spillage': 0.041,\n",
       "  'elastic_tensor': [[68.6, 41.0, 41.0, -0.0, 0.0, 0.0],\n",
       "   [41.0, 68.6, 41.0, -0.0, 0.0, 0.0],\n",
       "   [41.0, 41.0, 68.6, 0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 6.8, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 6.8, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, -0.0, 6.8]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 1.0011,\n",
       "  'maxdiff_bz': 1.1473,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.01556,\n",
       "  'epsx': 242.329,\n",
       "  'epsy': 242.329,\n",
       "  'epsz': 242.329,\n",
       "  'mepsx': 334.2408,\n",
       "  'mepsy': 333.6301,\n",
       "  'mepsz': 333.6711,\n",
       "  'modes': [-188.91, -173.61, -169.5, -68.96, 0.2, 0.2, 21.19],\n",
       "  'magmom_outcar': 4.244,\n",
       "  'max_efg': 0.0,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '643584,643585,659109,53958,643590,104970,104971,643568,643569,643572,643576,643577,643578,24251,643580,643581',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 10.08,\n",
       "  'p-Seebeck': 9.7,\n",
       "  'n-powerfact': 441.87000000000006,\n",
       "  'p-powerfact': 411.23,\n",
       "  'ncond': 4352726.033333334,\n",
       "  'pcond': 4373598.933333334,\n",
       "  'nkappa': 6210012566666667.0,\n",
       "  'pkappa': 6240745799999999.0,\n",
       "  'ehull': 0.0769,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Mn',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['Se',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-19923.xml target='_blank' >JVASP-19923</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.744,\n",
       "  'poisson': 0.41,\n",
       "  'raw_files': ['FD-ELAST,JVASP-19923.zip,https://ndownloader.figshare.com/files/23073830',\n",
       "   'FD-ELAST,JVASP-19923.zip,https://ndownloader.figshare.com/files/23046629',\n",
       "   'OPT-LOPTICS,JVASP-19923.zip,https://ndownloader.figshare.com/files/24257636',\n",
       "   'OPT-Bandst,JVASP-19923.zip,https://ndownloader.figshare.com/files/23832695',\n",
       "   'TBMBJ,JVASP-19923.zip,https://ndownloader.figshare.com/files/23622779',\n",
       "   'DFT-SCF,JVASP-19923.zip,https://ndownloader.figshare.com/files/23280545'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 50.2,\n",
       "  'shear_modulus_gv': 9.6,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-972',\n",
       "  'search': '-Mn-Se'},\n",
       " {'jid': 'JVASP-60703',\n",
       "  'spg_number': '141',\n",
       "  'spg_symbol': 'I4_1/amd',\n",
       "  'formula': 'HgI2',\n",
       "  'formation_energy_peratom': -0.15384,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.045,\n",
       "  'atoms': {'lattice_mat': [[8.44306444327634,\n",
       "     -1.48114999e-08,\n",
       "     -2.8234805786269144],\n",
       "    [-0.9442116154772223, 8.390100795440514, -2.8234805700868546],\n",
       "    [-0.0381374812597094, -0.042670086857671, 13.921360707121456]],\n",
       "   'coords': [[0.8995234236598858, 5.765953270217725, 2.79759267405356],\n",
       "    [0.9164795327902474, 5.712419062338618, 9.758272674032925],\n",
       "    [5.185866778271453, 5.765953270221942, 1.3641781614157984],\n",
       "    [2.2748432217285455, 2.581476729778059, 6.910221838584204],\n",
       "    [6.5442304672097515, 2.635010937661385, -1.4838726740329249],\n",
       "    [1.3813362818710473, 1.5817758682010872, 11.148338161436437],\n",
       "    [6.561186576340112, 2.581476729782276, 5.476807325946437],\n",
       "    [6.079373718128952, 6.765654131798916, -2.873938161436435],\n",
       "    [3.886977298608702, 1.9873193313070001, 4.60554934517857],\n",
       "    [4.797608922105203, 3.006180255993415, 0.7439794690200673],\n",
       "    [5.734160769649376, 4.054044926783755, 10.129194255181408],\n",
       "    [5.270514798608705, 8.258559331307, 8.742749345178574],\n",
       "    [0.33535357789479814, 7.460109744006589, 0.5697405309799337],\n",
       "    [4.296369990331991, 7.460109743957578, -0.7548799999815129],\n",
       "    [2.1901952013912966, 0.08887066869300005, -0.46834934517857313],\n",
       "    [8.100048269649376, 1.9778549267837557, 3.1685142551814076],\n",
       "    [0.8365925096680078, 3.0061802560424233, 2.068599999981514],\n",
       "    [2.6631010778947974, 5.341249744006588, 7.5304205309799315],\n",
       "    [1.726549230350623, 4.293385073216243, -1.854794255181407],\n",
       "    [3.1643400096680065, 0.8873202560424217, 9.02927999998152],\n",
       "    [-0.6393382696493762, 6.369575073216243, 5.105885744818592],\n",
       "    [3.5737327013912945, 6.360110668693, 3.668850654821426],\n",
       "    [7.125356422105202, 0.8873202559934132, 7.704659469020068],\n",
       "    [6.624117490331992, 5.341249743957579, 6.205800000018479]],\n",
       "   'elements': ['Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I'],\n",
       "   'abc': [8.902657, 8.90266, 13.921478],\n",
       "   'angles': [108.6475, 108.6476, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 20.82,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [1.33, 1.32, 1.25], 'n': [0.22, 0.22, 0.22]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.87927,\n",
       "  'epsx': 7.0428,\n",
       "  'epsy': 7.0474,\n",
       "  'epsz': 7.1881,\n",
       "  'mepsx': 5.1717,\n",
       "  'mepsy': 5.1746,\n",
       "  'mepsz': 5.2611,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.22,\n",
       "  'avg_hole_mass': 1.3,\n",
       "  'icsd': '18126',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 13.73790985,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 6.43513121,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 7.30277864,\n",
       "  'max_ir_mode': 1.03,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -65.31666666666666,\n",
       "  'p-Seebeck': 289.3966666666666,\n",
       "  'n-powerfact': 335.9633333333333,\n",
       "  'p-powerfact': 1087.12,\n",
       "  'ncond': 78616.83333333333,\n",
       "  'pcond': 12941.823333333334,\n",
       "  'nkappa': 120754896666666.67,\n",
       "  'pkappa': 74921613666666.7,\n",
       "  'ehull': 0.0009,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-60703.xml target='_blank' >JVASP-60703</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 132.27,\n",
       "  'spg': '141',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.134,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-60703.zip,https://ndownloader.figshare.com/files/22957853',\n",
       "   'OPT-LOPTICS,JVASP-60703.zip,https://ndownloader.figshare.com/files/24864842',\n",
       "   'OPT-Bandst,JVASP-60703.zip,https://ndownloader.figshare.com/files/23970563',\n",
       "   'TBMBJ,JVASP-60703.zip,https://ndownloader.figshare.com/files/23690654',\n",
       "   'DFT-SCF,JVASP-60703.zip,https://ndownloader.figshare.com/files/23470775'],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 2.1,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-567471',\n",
       "  'search': '-Hg-I'},\n",
       " {'jid': 'JVASP-86969',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'TbS2',\n",
       "  'formation_energy_peratom': -1.867,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.878503975589494, 0.0, 0.0],\n",
       "    [0.0, 3.878526352778788, -0.0034364337768651],\n",
       "    [0.0, 0.0071323662442864, 7.955773871016101]],\n",
       "   'coords': [[0.969625, 0.9714086103391913, 2.1764892120017407],\n",
       "    [2.908875, 2.914251389660808, 5.77584078799826],\n",
       "    [0.969625, 2.908880695253655, -0.002577607601452709],\n",
       "    [2.908875, 0.9696493047463455, -0.0008623923985457003],\n",
       "    [2.908875, 2.9113928372682656, 2.9239095369210966],\n",
       "    [0.969625, 0.9742671627317342, 5.028420463078905]],\n",
       "   'elements': ['Tb', 'Tb', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [3.8785, 3.878532, 7.955773],\n",
       "   'angles': [89.9995, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 100,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -4.17011,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '651124,20725',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0421,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86969.xml target='_blank' >JVASP-86969</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.19,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86969.zip,https://ndownloader.figshare.com/files/24011231',\n",
       "   'DFT-SCF,JVASP-86969.zip,https://ndownloader.figshare.com/files/23568734'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-7135',\n",
       "  'search': '-S-Tb'},\n",
       " {'jid': 'JVASP-5065',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'CaMnSi',\n",
       "  'formation_energy_peratom': -0.35438,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.9705479853748953, 0.0, 0.0],\n",
       "    [0.0, 3.9705479853748953, 0.0],\n",
       "    [0.0, 0.0, 7.387811330368689]],\n",
       "   'coords': [[1.985275, 0.0, 2.4364460486722783],\n",
       "    [0.0, 1.985275, 4.951363951327724],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.985275, 1.985275, 0.0],\n",
       "    [0.0, 1.985275, 1.3658077708760297],\n",
       "    [1.985275, 0.0, 6.022002229123971]],\n",
       "   'elements': ['Ca', 'Ca', 'Mn', 'Mn', 'Si', 'Si'],\n",
       "   'abc': [3.97055, 3.97055, 7.38781],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.787,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[91.5, 39.0, 40.8, 0.0, 0.0, 0.0],\n",
       "   [39.0, 91.5, 40.8, 0.0, 0.0, 0.0],\n",
       "   [40.8, 40.8, 49.9, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 34.2, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 3.3, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 3.3]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -3.4311,\n",
       "  'epsx': 78.0369,\n",
       "  'epsy': 78.0369,\n",
       "  'epsz': 61.7738,\n",
       "  'mepsx': 79.3413,\n",
       "  'mepsy': 79.343,\n",
       "  'mepsz': 40.1266,\n",
       "  'modes': [-0.25,\n",
       "   -0.13,\n",
       "   43.26,\n",
       "   161.87,\n",
       "   172.32,\n",
       "   174.16,\n",
       "   175.74,\n",
       "   245.76,\n",
       "   257.98,\n",
       "   310.8,\n",
       "   333.96,\n",
       "   343.94],\n",
       "  'magmom_outcar': 3.8440000000000003,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '66955,66949',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 179.74386003,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 173.05693732,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 13.31321441,\n",
       "  'max_ir_mode': 342.01,\n",
       "  'min_ir_mode': -1.3,\n",
       "  'n-Seebeck': -9.346666666666666,\n",
       "  'p-Seebeck': -10.1,\n",
       "  'n-powerfact': 179.37,\n",
       "  'p-powerfact': 198.70333333333335,\n",
       "  'ncond': 1342103.8233333335,\n",
       "  'pcond': 1339510.8333333333,\n",
       "  'nkappa': 1772137410000000.8,\n",
       "  'pkappa': 1770202136666666.8,\n",
       "  'ehull': 0.0662,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-5065.xml target='_blank' >JVASP-5065</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 168.46,\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 3.51,\n",
       "  'poisson': 0.4,\n",
       "  'raw_files': ['FD-ELAST,JVASP-5065.zip,https://ndownloader.figshare.com/files/23069414',\n",
       "   'FD-ELAST,JVASP-5065.zip,https://ndownloader.figshare.com/files/22977392',\n",
       "   'DFPT,JVASP-5065.zip,https://ndownloader.figshare.com/files/22944335',\n",
       "   'OPT-LOPTICS,JVASP-5065.zip,https://ndownloader.figshare.com/files/24040295',\n",
       "   'OPT-Bandst,JVASP-5065.zip,https://ndownloader.figshare.com/files/23722757',\n",
       "   'TBMBJ,JVASP-5065.zip,https://ndownloader.figshare.com/files/23571326',\n",
       "   'DFT-SCF,JVASP-5065.zip,https://ndownloader.figshare.com/files/23132231'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 52.68,\n",
       "  'shear_modulus_gv': 15.65,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-21096',\n",
       "  'search': '-Ca-Mn-Si'},\n",
       " {'jid': 'JVASP-91654',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'YGa2Pd',\n",
       "  'formation_energy_peratom': -0.80868,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.443759094258707, 0.0, 0.0],\n",
       "    [-2.2218795471293533, 5.078159079041057, -0.0],\n",
       "    [0.0, -0.0, 6.581540530036498]],\n",
       "   'coords': [[-2.22188000996171e-06, 4.155095278786959, 1.645385],\n",
       "    [2.2218822218800107, 0.9230647212130416, 4.936155],\n",
       "    [-2.2218800103227674e-06, 1.279328355323134, 2.9414910555370435],\n",
       "    [2.22187777811999, 3.798831644676865, 3.640048944462956],\n",
       "    [-2.2218800103227674e-06, 1.279328355323134, 0.3492789444629566],\n",
       "    [2.22187777811999, 3.798831644676865, 6.232261055537045],\n",
       "    [2.2218822218800103, 2.0215435284529453, 1.645385],\n",
       "    [-2.221880009897376e-06, 3.056616471547054, 4.936155]],\n",
       "   'elements': ['Y', 'Y', 'Ga', 'Ga', 'Ga', 'Ga', 'Pd', 'Pd'],\n",
       "   'abc': [4.44376, 5.542965, 6.58154],\n",
       "   'angles': [90.0, 90.0, 113.6311],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.03841,\n",
       "  'epsx': 59.441,\n",
       "  'epsy': 84.7822,\n",
       "  'epsz': 81.498,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91654.xml target='_blank' >JVASP-91654</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 7.486,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079075',\n",
       "  'search': '-Ga-Pd-Y'},\n",
       " {'jid': 'JVASP-3099',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'TiTl2F6',\n",
       "  'formation_energy_peratom': -2.89474,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.589,\n",
       "  'atoms': {'lattice_mat': [[2.9763120995126977, -5.15512319391886, 0.0],\n",
       "    [2.9763120995126977, 5.15512319391886, 0.0],\n",
       "    [0.0, 0.0, 4.756025167341078]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.97631, -1.718376770079967, 3.305922254447697],\n",
       "    [2.97631, 1.718376770079967, 1.450107745552304],\n",
       "    [2.976309999999999, -3.582712715497788, 1.0600080915299863],\n",
       "    [1.3617417139138877, -0.7861984871311188, 1.0600080915299863],\n",
       "    [4.590878286086111, -0.7861984871311192, 1.0600080915299863],\n",
       "    [2.976309999999999, 3.582712715497788, 3.6960219084700148],\n",
       "    [4.590878286086111, 0.7861984871311191, 3.6960219084700148],\n",
       "    [1.3617417139138877, 0.7861984871311187, 3.6960219084700148]],\n",
       "   'elements': ['Ti', 'Tl', 'Tl', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [5.95262, 5.95262, 4.75603],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 5.09,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[58.1, 33.6, 25.5, 0.0, 3.3, 0.0],\n",
       "   [33.6, 58.1, 25.5, 0.0, -3.3, 0.0],\n",
       "   [25.5, 25.5, 48.6, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 12.3, 0.0, 3.3],\n",
       "   [3.3, -3.3, 0.0, 0.0, 14.9, 0.0],\n",
       "   [0.0, 0.0, 0.0, 3.3, 0.0, 14.9]],\n",
       "  'effective_masses_300K': {'p': [1.06, 1.06, 2.36],\n",
       "   'n': [15.48, 15.48, 31.37]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -3.13966,\n",
       "  'epsx': 3.7227,\n",
       "  'epsy': 3.7227,\n",
       "  'epsz': 3.5695,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.1,\n",
       "   -0.09,\n",
       "   -0.08,\n",
       "   41.94,\n",
       "   53.88,\n",
       "   53.88,\n",
       "   56.66,\n",
       "   69.5,\n",
       "   69.5,\n",
       "   71.4,\n",
       "   71.77,\n",
       "   71.77,\n",
       "   158.28,\n",
       "   158.28,\n",
       "   175.92,\n",
       "   239.3,\n",
       "   256.15,\n",
       "   256.15,\n",
       "   270.72,\n",
       "   270.72,\n",
       "   271.32,\n",
       "   437.6,\n",
       "   437.6,\n",
       "   523.08,\n",
       "   539.8,\n",
       "   539.8,\n",
       "   573.75],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 33.55,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '410802',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 17.93984724,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.28843542,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 14.85190728,\n",
       "  'max_ir_mode': 0.97,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -488.0366666666667,\n",
       "  'p-Seebeck': 380.37999999999994,\n",
       "  'n-powerfact': 184.0233333333333,\n",
       "  'p-powerfact': 1967.6666666666667,\n",
       "  'ncond': 754.8566666666667,\n",
       "  'pcond': 12848.556666666665,\n",
       "  'nkappa': 11167766533333.33,\n",
       "  'pkappa': 128286913666666.69,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Ti',\n",
       "    'a',\n",
       "    '-5.965',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-5.962',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '11.927'],\n",
       "   ['Tl',\n",
       "    'd',\n",
       "    '-5.061',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-5.059',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '10.12'],\n",
       "   ['F',\n",
       "    'i',\n",
       "    '-14.317',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '19.71',\n",
       "    '33.55',\n",
       "    '0.0',\n",
       "    '33.55',\n",
       "    '-5.392']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-3099.xml target='_blank' >JVASP-3099</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 6.492,\n",
       "  'poisson': 0.34,\n",
       "  'raw_files': ['FD-ELAST,JVASP-3099.zip,https://ndownloader.figshare.com/files/22977248',\n",
       "   'DFPT,JVASP-3099.zip,https://ndownloader.figshare.com/files/22943435',\n",
       "   'OPT-LOPTICS,JVASP-3099.zip,https://ndownloader.figshare.com/files/24039944',\n",
       "   'OPT-Bandst,JVASP-3099.zip,https://ndownloader.figshare.com/files/23713931',\n",
       "   'TBMBJ,JVASP-3099.zip,https://ndownloader.figshare.com/files/23571161',\n",
       "   'DFT-SCF,JVASP-3099.zip,https://ndownloader.figshare.com/files/23153741'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 37.11,\n",
       "  'shear_modulus_gv': 13.77,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-10402',\n",
       "  'search': '-F-Ti-Tl'},\n",
       " {'jid': 'JVASP-98616',\n",
       "  'spg_number': '5',\n",
       "  'spg_symbol': 'C2',\n",
       "  'formula': 'ErH9C5N2O8',\n",
       "  'formation_energy_peratom': -1.03692,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.604,\n",
       "  'atoms': {'lattice_mat': [[5.2926273015299055,\n",
       "     3.5127806776169623,\n",
       "     -1.872938458344758],\n",
       "    [-5.2926273015299055, 3.5127806776169623, 1.872938458344758],\n",
       "    [-0.0207974510776485, -0.0, 6.50182829294158]],\n",
       "   'coords': [[3.152203059216583e-16, 7.01625079644654, 4.365533654055483e-17],\n",
       "    [-2.361658557524574, 2.9849936879653844, 3.434327400624869],\n",
       "    [2.340858557524574, 2.9849936879653844, 3.0675025993751266],\n",
       "    [-1.3425950795484904, 4.377143285627185, 3.8987738982374482],\n",
       "    [1.3217950795484903, 4.377143285627185, 2.603056101762545],\n",
       "    [1.9286359011772554, 4.3801956090040575, 5.088945477700625],\n",
       "    [-1.9494359011772555, 4.380195609004057, 1.4128845222993733],\n",
       "    [-0.010400000000000015, 0.6062564959904565, 3.250915],\n",
       "    [-0.1323126028310691, 3.232145460012725, 5.391804123482868],\n",
       "    [0.11151260283106915, 3.2321454600127244, 1.1100258765171247],\n",
       "    [0.9406790412141897, 2.6922078006845354, 1.5951101646710293],\n",
       "    [-0.9614790412141895, 2.692207800684536, 4.90671983532897],\n",
       "    [-0.010399999999999738, 6.535672214688696, 3.250915],\n",
       "    [-2.533360877515158, 4.895440643874418, 7.112092065934141],\n",
       "    [2.5125608775151584, 4.895440643874418, -0.610262065934143],\n",
       "    [-1.6257579325028053, 3.4030963459136347, 4.018378073557975],\n",
       "    [1.6049579325028054, 3.4030963459136347, 2.483451926442019],\n",
       "    [-1.551853119846695, 1.152105563481672, 1.393739162389288],\n",
       "    [1.5310531198466955, 1.1521055634816715, 5.108090837610704],\n",
       "    [1.8495779623752613, 5.692413200705483, 0.13506026900179754],\n",
       "    [-1.8703779623752605, 5.692413200705483, 6.366769730998203],\n",
       "    [-0.06741715860479033, 5.934266747524182, 4.372435325855055],\n",
       "    [0.04661715860479058, 5.934266747524181, 2.1293946741449443],\n",
       "    [-1.2226888465766137, 1.4961561696438552, 5.204276490038373],\n",
       "    [1.2018888465766135, 1.4961561696438552, 1.2975535099616293]],\n",
       "   'elements': ['Er',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'N',\n",
       "    'N',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.622647, 6.622647, 6.501863],\n",
       "   'angles': [73.4194, 106.5806, 115.9324],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.52225,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '151326',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0613,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98616.xml target='_blank' >JVASP-98616</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '5',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.698,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 25,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-675944',\n",
       "  'search': '-C-Er-H-N-O'},\n",
       " {'jid': 'JVASP-64247',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4PdCl',\n",
       "  'formation_energy_peratom': 0.14065,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.928248473675807, 4.928248473675807],\n",
       "    [4.928248473675807, -0.0, 4.928248473675807],\n",
       "    [4.928248473675807, 4.928248473675807, 0.0]],\n",
       "   'coords': [[6.159457171084474, 3.6970477571655485, 3.6970477571655485],\n",
       "    [6.159457171084474, 6.159457171084474, 6.159457171084474],\n",
       "    [3.6970477571655485, 6.159457171084474, 3.697047757165548],\n",
       "    [3.697047757165548, 3.697047757165548, 6.159457171084474],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.464125, 2.464125, 2.464125]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Pd', 'Cl'],\n",
       "   'abc': [6.969598, 6.969598, 6.969598],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.034,\n",
       "  'epsx': 105.3538,\n",
       "  'epsy': 105.3538,\n",
       "  'epsz': 105.3538,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0494,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64247.xml target='_blank' >JVASP-64247</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.794,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64247.zip,https://ndownloader.figshare.com/files/24861608',\n",
       "   'OPT-Bandst,JVASP-64247.zip,https://ndownloader.figshare.com/files/23978045',\n",
       "   'DFT-SCF,JVASP-64247.zip,https://ndownloader.figshare.com/files/23473085'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-210e49f429c9d02e',\n",
       "  'search': '-Ba-Cl-Pd'},\n",
       " {'jid': 'JVASP-64987',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BeTlP4',\n",
       "  'formation_energy_peratom': 0.65821,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.152610396758875, 4.152610396758875],\n",
       "    [4.152610396758875, -0.0, 4.152610396758875],\n",
       "    [4.152610396758875, 4.152610396758875, 0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [6.228915000000001, 6.228915000000001, 6.228915000000001],\n",
       "    [2.8740150725386027, 2.8740150725386027, 2.8740150725386027],\n",
       "    [5.4312049274613985, 2.8740150725386027, 5.4312049274613985],\n",
       "    [5.4312049274613985, 5.4312049274613985, 2.8740150725386027],\n",
       "    [2.8740150725386027, 5.4312049274613985, 5.4312049274613985]],\n",
       "   'elements': ['Be', 'Tl', 'P', 'P', 'P', 'P'],\n",
       "   'abc': [5.872677, 5.872677, 5.872677],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 17.2,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[22.1, 13.1, 13.1, -0.0, -0.0, -0.0],\n",
       "   [13.1, 22.1, 13.1, -0.0, -0.0, -0.0],\n",
       "   [13.1, 13.1, 22.1, -0.0, -0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.7, 0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 0.7, -0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, -0.0, 0.7]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1000,\n",
       "  'optb88vdw_total_energy': -2.24801,\n",
       "  'epsx': 51.15,\n",
       "  'epsy': 51.15,\n",
       "  'epsz': 51.15,\n",
       "  'mepsx': 84.4782,\n",
       "  'mepsy': 84.4816,\n",
       "  'mepsz': 84.4812,\n",
       "  'modes': [-176.33,\n",
       "   -111.15,\n",
       "   -84.74,\n",
       "   -38.37,\n",
       "   1.11,\n",
       "   9.06,\n",
       "   16.33,\n",
       "   23.13,\n",
       "   45.24,\n",
       "   56.16,\n",
       "   74.48,\n",
       "   81.49,\n",
       "   202.57,\n",
       "   226.11,\n",
       "   240.93,\n",
       "   307.47,\n",
       "   309.58,\n",
       "   336.38,\n",
       "   485.27,\n",
       "   492.46],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7432,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64987.xml target='_blank' >JVASP-64987</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.911,\n",
       "  'poisson': 0.45,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64987.zip,https://ndownloader.figshare.com/files/23079044',\n",
       "   'OPT-LOPTICS,JVASP-64987.zip,https://ndownloader.figshare.com/files/24890177',\n",
       "   'OPT-Bandst,JVASP-64987.zip,https://ndownloader.figshare.com/files/23976161',\n",
       "   'TBMBJ,JVASP-64987.zip,https://ndownloader.figshare.com/files/23686886',\n",
       "   'DFT-SCF,JVASP-64987.zip,https://ndownloader.figshare.com/files/23489570'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 16.1,\n",
       "  'shear_modulus_gv': 2.22,\n",
       "  'mbj_bandgap': 0.542,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-e2eb4e902948efbc',\n",
       "  'search': '-Be-P-Tl'},\n",
       " {'jid': 'JVASP-64380',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4YGe',\n",
       "  'formation_energy_peratom': 0.48435,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.055229676522107, 5.055229676522107],\n",
       "    [5.055229676522107, 0.0, 5.055229676522107],\n",
       "    [5.055229676522107, 5.055229676522107, -0.0]],\n",
       "   'coords': [[6.306449717250568, 3.804005227519408, 3.804005227519408],\n",
       "    [6.306449717250568, 6.306449717250568, 6.306449717250568],\n",
       "    [3.804005227519408, 6.306449717250568, 3.804005227519408],\n",
       "    [3.804005227519408, 3.804005227519408, 6.306449717250568],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.527615, 2.527615, 2.527615]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Y', 'Ge'],\n",
       "   'abc': [7.149175, 7.149175, 7.149175],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.834,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.12244,\n",
       "  'epsx': 168.8311,\n",
       "  'epsy': 168.8311,\n",
       "  'epsz': 168.8311,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.8160000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8339,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64380.xml target='_blank' >JVASP-64380</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.569,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64380.zip,https://ndownloader.figshare.com/files/24862028',\n",
       "   'OPT-Bandst,JVASP-64380.zip,https://ndownloader.figshare.com/files/23978243',\n",
       "   'DFT-SCF,JVASP-64380.zip,https://ndownloader.figshare.com/files/23473556'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-4ad3941704c00fd3',\n",
       "  'search': '-Ba-Ge-Y'},\n",
       " {'jid': 'JVASP-48464',\n",
       "  'spg_number': '10',\n",
       "  'spg_symbol': 'P2/m',\n",
       "  'formula': 'VOF',\n",
       "  'formation_energy_peratom': -2.67009,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.679495450944068, -0.0073650035673097],\n",
       "    [3.026551158380329, 0.0, 0.0],\n",
       "    [0.0, -0.8081102533674969, -18.735517794443343]],\n",
       "   'coords': [[0.0, 3.8839449288890955, -14.052874026361508],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, -0.404055, -9.36776],\n",
       "    [0.0, -0.012554928889096118, -4.690015973638488],\n",
       "    [1.513275, 1.2557234593717623, -16.40090978920933],\n",
       "    [1.513275, 2.6156665406282373, -2.341980210790665],\n",
       "    [1.513275, 1.744459266381532, -11.715883828326676],\n",
       "    [1.513275, 2.1269307336184675, -7.027006171673334],\n",
       "    [1.513275, 0.11610302850995838, -17.832986533773592],\n",
       "    [0.0, 1.272947467283663, -6.086973729306196],\n",
       "    [0.0, 0.8721290505517808, -10.773173970484867],\n",
       "    [0.0, 0.5410911985759699, -15.474875256680724],\n",
       "    [0.0, 2.5984425327163407, -12.6559162706938],\n",
       "    [0.0, 2.9992609494482187, -7.969716029515119],\n",
       "    [0.0, 3.330298801424028, -3.2680147433192865],\n",
       "    [1.513275, 3.7552869714900416, -0.9099034662263977],\n",
       "    [1.513275, 2.8970374575239224, -15.012233818501732],\n",
       "    [1.513275, 3.259398786371526, -10.304125307410052],\n",
       "    [1.513275, 3.642867327385395, -5.617156647816682],\n",
       "    [0.0, 2.4532265464074783, -17.259938979775452],\n",
       "    [0.0, 1.41816345359252, -1.4829510202245493],\n",
       "    [1.513275, 0.2285226726146054, -13.125733352183317],\n",
       "    [1.513275, 0.6119912136284748, -8.438764692589938],\n",
       "    [1.513275, 0.9743525424760784, -3.7306561814982664]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.679506, 3.02655, 18.75294],\n",
       "   'angles': [90.0, 92.3795, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.02], 'n': [0.0, 0.0, 0.02]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -5.60726,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 14.812999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.006666666666666667,\n",
       "  'avg_hole_mass': 0.006666666666666667,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 36.46,\n",
       "  'p-Seebeck': 37.48,\n",
       "  'n-powerfact': 88.08666666666666,\n",
       "  'p-powerfact': 93.13333333333333,\n",
       "  'ncond': 59537.543333333335,\n",
       "  'pcond': 60204.44666666668,\n",
       "  'nkappa': 106116108846666.67,\n",
       "  'pkappa': 106201569943333.33,\n",
       "  'ehull': 0.0513,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48464.xml target='_blank' >JVASP-48464</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '10',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.302,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-48464.zip,https://ndownloader.figshare.com/files/23419559'],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764052',\n",
       "  'search': '-F-O-V'},\n",
       " {'jid': 'JVASP-16114',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'Mg2Ni3P',\n",
       "  'formation_energy_peratom': -0.49153,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.189561544891597,\n",
       "     -0.0187693909379637,\n",
       "     1.9536285469227805],\n",
       "    [1.2370166268842897, 4.0028197119120605, 1.9536285469357106],\n",
       "    [-0.0255655565849884, -0.0187693918012002, 4.622600586948524]],\n",
       "   'coords': [[2.0191360721922074, 1.4823967895528034, 3.188838387033187],\n",
       "    [3.3818739278077934, 2.4828832104471967, 5.341021612966815],\n",
       "    [-0.012785, -0.009385, 2.3113],\n",
       "    [0.61851, 2.00141, 0.976815],\n",
       "    [2.09478, -0.009385, 0.976815],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Mg', 'Mg', 'Ni', 'Ni', 'Ni', 'P'],\n",
       "   'abc': [4.622709, 4.622711, 4.622709],\n",
       "   'angles': [65.3162, 65.3163, 65.3162],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -1.46417,\n",
       "  'epsx': 85.7091,\n",
       "  'epsy': 80.4668,\n",
       "  'epsz': 102.7012,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 37.814,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '72409',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -14.763333333333335,\n",
       "  'p-Seebeck': -15.25,\n",
       "  'n-powerfact': 776.7533333333334,\n",
       "  'p-powerfact': 821.8933333333333,\n",
       "  'ncond': 4701832.533333334,\n",
       "  'pcond': 4684991.0,\n",
       "  'nkappa': 6268488466666664.0,\n",
       "  'pkappa': 6248603566666667.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Mg',\n",
       "    'c',\n",
       "    '1.941',\n",
       "    '-4.141',\n",
       "    '-8.905',\n",
       "    '-4.141',\n",
       "    '4.543',\n",
       "    '-6.539',\n",
       "    '-8.905',\n",
       "    '-6.539',\n",
       "    '-6.484'],\n",
       "   ['P',\n",
       "    'a',\n",
       "    '2.315',\n",
       "    '-4.936',\n",
       "    '-10.617',\n",
       "    '-4.936',\n",
       "    '5.415',\n",
       "    '-7.795',\n",
       "    '-10.617',\n",
       "    '-7.795',\n",
       "    '-7.73'],\n",
       "   ['Ni',\n",
       "    'd',\n",
       "    '-21.46',\n",
       "    '-8.118',\n",
       "    '16.9',\n",
       "    '-8.118',\n",
       "    '-16.355',\n",
       "    '12.404',\n",
       "    '16.9',\n",
       "    '12.404',\n",
       "    '37.814']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-16114.xml target='_blank' >JVASP-16114</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.447,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-16114.zip,https://ndownloader.figshare.com/files/24250322',\n",
       "   'OPT-Bandst,JVASP-16114.zip,https://ndownloader.figshare.com/files/23812625',\n",
       "   'DFT-SCF,JVASP-16114.zip,https://ndownloader.figshare.com/files/23242247'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8969',\n",
       "  'search': '-Mg-Ni-P'},\n",
       " {'jid': 'JVASP-64317',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TiCd',\n",
       "  'formation_energy_peratom': 0.79171,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.013547394734026, 5.013547394734026],\n",
       "    [5.013547394734026, 0.0, 5.013547394734026],\n",
       "    [5.013547394734026, 5.013547394734026, -0.0]],\n",
       "   'coords': [[6.267723233463077, 3.759371752986937, 3.759371752986937],\n",
       "    [6.267723233463077, 6.267723233463077, 6.267723233463077],\n",
       "    [3.759371752986937, 6.267723233463077, 3.759371752986937],\n",
       "    [3.759371752986937, 3.759371752986937, 6.267723233463077],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.506775, 2.506775, 2.506775]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ti', 'Cd'],\n",
       "   'abc': [7.09023, 7.09023, 7.09023],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[17.8, 10.5, 10.5, -0.0, 0.0, 0.0],\n",
       "   [10.5, 17.8, 10.5, -0.0, -0.0, 0.0],\n",
       "   [10.5, 10.5, 17.8, 0.0, 0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 3.8, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 3.8, -0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, -0.0, 3.8]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.58044,\n",
       "  'epsx': 208.586,\n",
       "  'epsy': 208.586,\n",
       "  'epsz': 208.586,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-70.93,\n",
       "   -56.69,\n",
       "   -38.18,\n",
       "   -33.53,\n",
       "   -25.67,\n",
       "   -16.54,\n",
       "   -12.31,\n",
       "   0.78,\n",
       "   16.47,\n",
       "   36.77,\n",
       "   42.36,\n",
       "   46.14,\n",
       "   46.97,\n",
       "   53.09,\n",
       "   59.06,\n",
       "   76.55,\n",
       "   93.68,\n",
       "   109.27,\n",
       "   113.71,\n",
       "   136.12],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9356,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64317.xml target='_blank' >JVASP-64317</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.675,\n",
       "  'poisson': 0.37,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64317.zip,https://ndownloader.figshare.com/files/23078234',\n",
       "   'OPT-LOPTICS,JVASP-64317.zip,https://ndownloader.figshare.com/files/24861815',\n",
       "   'OPT-Bandst,JVASP-64317.zip,https://ndownloader.figshare.com/files/23978150',\n",
       "   'TBMBJ,JVASP-64317.zip,https://ndownloader.figshare.com/files/23686346',\n",
       "   'DFT-SCF,JVASP-64317.zip,https://ndownloader.figshare.com/files/23473259'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 12.93,\n",
       "  'shear_modulus_gv': 3.74,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-36f249867423c14e',\n",
       "  'search': '-Ba-Cd-Ti'},\n",
       " {'jid': 'JVASP-18887',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'HfTe2',\n",
       "  'formation_energy_peratom': -0.84264,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.98797800126026, -3.4432781690103447, 0.0],\n",
       "    [1.98797800126026, 3.4432781690103447, -0.0],\n",
       "    [0.0, -0.0, 6.76572616605738]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.98798, 1.147762295519978, 1.7621687240827104],\n",
       "    [1.98798, -1.147762295519978, 5.003561275917291]],\n",
       "   'elements': ['Hf', 'Te', 'Te'],\n",
       "   'abc': [3.975958, 3.975958, 6.76573],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[75.3, 14.7, 10.9, -0.0, 4.3, -0.0],\n",
       "   [14.7, 75.3, 10.9, 0.0, -4.3, 0.0],\n",
       "   [10.9, 10.9, 33.7, -0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 30.3, -0.0, 4.3],\n",
       "   [4.3, -4.3, 0.0, -0.0, 13.2, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 4.3, -0.0, 13.2]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.08488,\n",
       "  'epsx': 35.7674,\n",
       "  'epsy': 35.7674,\n",
       "  'epsz': 16.2455,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.04, -0.02, 0.03, 87.37, 87.37, 102.21, 102.21, 143.44, 172.77],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 94.603,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '603713,638964,638959',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -6.436666666666665,\n",
       "  'p-Seebeck': 3.8366666666666682,\n",
       "  'n-powerfact': 685.81,\n",
       "  'p-powerfact': 425.8633333333333,\n",
       "  'ncond': 684520.84,\n",
       "  'pcond': 660858.5833333334,\n",
       "  'nkappa': 1371050040000000.0,\n",
       "  'pkappa': 1331514813333333.8,\n",
       "  'ehull': 0.0049,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Hf',\n",
       "    'a',\n",
       "    '47.294',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '47.309',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-94.603'],\n",
       "   ['Te',\n",
       "    'd',\n",
       "    '10.392',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '10.394',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-20.786']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-18887.xml target='_blank' >JVASP-18887</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 7.775,\n",
       "  'poisson': 0.21,\n",
       "  'raw_files': ['FD-ELAST,JVASP-18887.zip,https://ndownloader.figshare.com/files/23070356',\n",
       "   'FD-ELAST,JVASP-18887.zip,https://ndownloader.figshare.com/files/23038550',\n",
       "   'OPT-LOPTICS,JVASP-18887.zip,https://ndownloader.figshare.com/files/24257732',\n",
       "   'OPT-Bandst,JVASP-18887.zip,https://ndownloader.figshare.com/files/23832926',\n",
       "   'DFT-SCF,JVASP-18887.zip,https://ndownloader.figshare.com/files/23266076'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 28.59,\n",
       "  'shear_modulus_gv': 21.19,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-32887',\n",
       "  'search': '-Hf-Te'},\n",
       " {'jid': 'JVASP-97920',\n",
       "  'spg_number': '43',\n",
       "  'spg_symbol': 'Fdd2',\n",
       "  'formula': 'V2Te2O9',\n",
       "  'formation_energy_peratom': -1.82381,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.042,\n",
       "  'atoms': {'lattice_mat': [[4.8616860094951155,\n",
       "     0.0435072780407594,\n",
       "     -0.803565623657516],\n",
       "    [-0.3887992369599213, 4.84629647018659, -0.8035808995463533],\n",
       "    [0.0031353873928009, 0.0033799311924216, 14.481014273103476]],\n",
       "   'coords': [[1.9869767054208303, 0.06027798096475458, 4.301185349902231],\n",
       "    [1.477458753264051, 2.139402627441208, 1.9786449424485293],\n",
       "    [2.476337199671323, 3.231494807278051, 10.895218951221162],\n",
       "    [4.592533250450347, 2.9087678173792537, 8.572683836105377],\n",
       "    [0.5671878151061868, 0.7566077056119216, 12.872922169560685],\n",
       "    [-0.2016274919997296, 2.551482674126988, 5.436439248511172],\n",
       "    [3.7728458639543425, 4.2609770426037885, 0.0009381313574335086],\n",
       "    [1.9166510996821353, 4.867245709773227, 7.437402015696716],\n",
       "    [2.80879540665392, 4.674920307480751, 4.583233661385688],\n",
       "    [3.9956295117570737, 4.4501883814015954, 10.210984415718821],\n",
       "    [3.197976400708634, 2.467266447533372, 12.157283152446038],\n",
       "    [-0.0117339041855607, 4.501397522300109, -0.8035881344606839],\n",
       "    [0.4513330555801307, 3.2114221315676836, 3.7713991779277323],\n",
       "    [2.592203410923569, 1.4946677649468634, 3.448916896394716],\n",
       "    [0.3986192912005583, 0.5178208855091087, 2.662861934569333],\n",
       "    [2.3028673209596495, 1.488541730899288, 0.7166075752013464],\n",
       "    [1.3173636921079712, 4.158236063969082, 9.102449791972354],\n",
       "    [0.0692078746394763, 1.680024619697153, 8.290648913206777],\n",
       "    [1.872520553670555, 4.751658589383273, 11.77769778014013],\n",
       "    [2.235904350226467, 3.741819882766322, 2.063641560644423],\n",
       "    [1.3023439511665287, 3.302462926634981, 6.436928332005789],\n",
       "    [3.6618896307920292, 4.0708834193015715, 7.460489360502058],\n",
       "    [0.7467241173361246, 0.8839473687278548, 5.413367671933655],\n",
       "    [-0.09031283014865155, 2.6057289220678976, 1.0960918233613748],\n",
       "    [0.9476752087102586, 2.3336240848769, 10.810243853277989],\n",
       "    [3.2176122123695463, 2.178455600118606, 9.424961992503128]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.927844, 4.927832, 14.481011],\n",
       "   'angles': [99.3728, 99.3724, 92.4395],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.12383,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '9255',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97920.xml target='_blank' >JVASP-97920</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '43',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.874,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 26,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-649905',\n",
       "  'search': '-O-Te-V'},\n",
       " {'jid': 'JVASP-48384',\n",
       "  'spg_number': '38',\n",
       "  'spg_symbol': 'Amm2',\n",
       "  'formula': 'V2O3F',\n",
       "  'formation_energy_peratom': -2.65465,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.651317019133033, -0.1330348113353073, 0.0],\n",
       "    [-0.1330348113353073, 4.651317019133033, -0.0],\n",
       "    [-0.0, 0.0, 11.663852957378623]],\n",
       "   'coords': [[-0.12740539732855724, 4.6456953973285575, 11.653910519970742],\n",
       "    [-0.12740539732855724, 4.6456953973285575, 2.925901980029257],\n",
       "    [-0.03943120094973673, 4.557721200949738, 5.840404283737932],\n",
       "    [-0.03943120094973673, 4.557721200949738, 8.739408216262069],\n",
       "    [2.445741499061363, 2.072548500938636, 1.45798125],\n",
       "    [2.157816414622224, 2.360473585377776, 7.28990625],\n",
       "    [2.1259265636860407, 2.3923634363139605, 10.19808100294783],\n",
       "    [2.1259265636860407, 2.3923634363139605, 4.381731497052167],\n",
       "    [3.7315894689519036, 0.7867005310480971, 1.45798125],\n",
       "    [3.1541903889409117, 3.186374448152175, 8.755535102625856],\n",
       "    [3.1541903889409117, 3.186374448152175, 5.824277397374147],\n",
       "    [3.1682244310798895, 3.1459772663635994, 2.9082169358118524],\n",
       "    [3.1682244310798895, 3.1459772663635994, 0.007745564188147575],\n",
       "    [1.3319155518478238, 1.3640996110590884, 8.755535102625856],\n",
       "    [1.3723127336364012, 1.3500655689201106, 0.007745564188147575],\n",
       "    [1.3723127336364012, 1.3500655689201106, 2.9082169358118524],\n",
       "    [0.8257222119380804, 3.6925677880619174, 7.28990625],\n",
       "    [0.8143232133895671, 3.703966786610432, 4.386469250561081],\n",
       "    [0.8143232133895671, 3.703966786610432, 10.193343249438918],\n",
       "    [1.3319155518478238, 1.3640996110590888, 5.824277397374147],\n",
       "    [3.6800482039790805, 0.8382417960209189, 7.28990625],\n",
       "    [0.8529253191171257, 3.665364680882873, 1.45798125],\n",
       "    [3.6784145490377833, 0.8398754509622183, 4.377531328400539],\n",
       "    [3.6784145490377833, 0.8398754509622183, 10.20228117159946]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.653222, 4.653222, 11.66385],\n",
       "   'angles': [90.0, 90.0, 93.2765],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -6.15934,\n",
       "  'epsx': 173.7202,\n",
       "  'epsy': 173.7202,\n",
       "  'epsz': 261.6757,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 11.181000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -7.2799999999999985,\n",
       "  'p-Seebeck': -7.763333333333333,\n",
       "  'n-powerfact': 386.31333333333333,\n",
       "  'p-powerfact': 383.3566666666666,\n",
       "  'ncond': 259959.69333333336,\n",
       "  'pcond': 257472.13333333333,\n",
       "  'nkappa': 351367730000000.0,\n",
       "  'pkappa': 351846503333333.3,\n",
       "  'ehull': 0.0233,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48384.xml target='_blank' >JVASP-48384</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '38',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.449,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48384.zip,https://ndownloader.figshare.com/files/24827333',\n",
       "   'DFT-SCF,JVASP-48384.zip,https://ndownloader.figshare.com/files/23431529'],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763947',\n",
       "  'search': '-F-O-V'},\n",
       " {'jid': 'JVASP-98175',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'CaNiP2O7',\n",
       "  'formation_energy_peratom': -2.33621,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.046,\n",
       "  'atoms': {'lattice_mat': [[6.415411894670856,\n",
       "     0.0012409455531214,\n",
       "     0.2502159077361247],\n",
       "    [0.7019236507633176, 5.949434715043516, 2.6068281583833097],\n",
       "    [-0.0302859889060408, 0.0160031605377475, 6.50617893688711]],\n",
       "   'coords': [[1.3111999752064731, 4.407932896468427, 7.172959793995937],\n",
       "    [5.775840024793524, 1.5587371035315727, 2.190270206004063],\n",
       "    [2.897519467995698, 5.352348868925894, 3.864719633056166],\n",
       "    [4.189520532004303, 0.6143211310741049, 5.498510366943834],\n",
       "    [2.6533681148355055, 2.161939163520957, 3.1481529373693697],\n",
       "    [4.433671885164496, 3.804730836479049, 6.215077062630632],\n",
       "    [6.045813271522496, 4.563778255553361, 3.8702703534841008],\n",
       "    [1.041226728477505, 1.402891744446642, 5.492959646515903],\n",
       "    [5.223080416734629, 4.752796139126214, 7.1082225664950744],\n",
       "    [1.8639595832653695, 1.2138738608737871, 2.255007433504928],\n",
       "    [2.102808220855094, 0.30989685557908064, 5.835974542071055],\n",
       "    [5.372385183511838, 3.56966103332008, 4.90739689267187],\n",
       "    [6.45298212360506, 3.681874378545153, 2.723570875630267],\n",
       "    [4.238548596668923, 2.3778588345996674, 6.7442373080845455],\n",
       "    [2.848491403331074, 3.5888111654003367, 2.6189926919154547],\n",
       "    [3.1300373296359236, 4.438403289361665, 5.699462908413067],\n",
       "    [3.9570026703640724, 1.5282667106383343, 3.6637670915869287],\n",
       "    [0.8130305747194938, 5.279750089268148, 4.300427296750672],\n",
       "    [6.274009425280502, 0.6869199107318507, 5.062802703249323],\n",
       "    [1.714654816488163, 2.3970089666799224, 4.455833107328131],\n",
       "    [0.6340578763949399, 2.284795621454847, 6.639659124369738],\n",
       "    [4.984231779144898, 5.656773144420919, 3.527255457928943]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.420288, 6.533297, 6.50627],\n",
       "   'angles': [66.3755, 88.0331, 82.93],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.17054,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.8680000000000003,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '413970',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98175.xml target='_blank' >JVASP-98175</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 3.651,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19057',\n",
       "  'search': '-Ca-Ni-O-P'},\n",
       " {'jid': 'JVASP-64530',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4InPb',\n",
       "  'formation_energy_peratom': 0.14845,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.047763383066472, 5.047763383066472],\n",
       "    [5.047763383066472, -0.0, 5.047763383066472],\n",
       "    [5.047763383066472, 5.047763383066472, 0.0]],\n",
       "   'coords': [[6.314223986627745, 3.781296013372219, 3.781296013372219],\n",
       "    [6.314223986627745, 6.314223986627745, 6.314223986627745],\n",
       "    [3.781296013372219, 6.314223986627745, 3.781296013372219],\n",
       "    [3.781296013372219, 3.781296013372219, 6.314223986627745],\n",
       "    [2.52388, 2.52388, 2.52388],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'In', 'Pb'],\n",
       "   'abc': [7.138611, 7.138611, 7.138611],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.41885,\n",
       "  'epsx': 155.3833,\n",
       "  'epsy': 155.3833,\n",
       "  'epsz': 155.3833,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6567,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64530.xml target='_blank' >JVASP-64530</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.625,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64530.zip,https://ndownloader.figshare.com/files/24862487',\n",
       "   'OPT-Bandst,JVASP-64530.zip,https://ndownloader.figshare.com/files/23974118',\n",
       "   'DFT-SCF,JVASP-64530.zip,https://ndownloader.figshare.com/files/23474042'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-8ca8ef9a71d34360',\n",
       "  'search': '-Ba-In-Pb'},\n",
       " {'jid': 'JVASP-64671',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4LiTi',\n",
       "  'formation_energy_peratom': 0.85425,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.135484831412492, 5.135484831412492],\n",
       "    [5.135484831412492, -0.0, 5.135484831412492],\n",
       "    [5.135484831412492, 5.135484831412492, 0.0]],\n",
       "   'coords': [[6.427688603864376, 3.8432765316155746, 3.8432765316155746],\n",
       "    [6.427688603864376, 6.427688603864376, 6.427688603864376],\n",
       "    [3.8432765316155746, 6.427688603864376, 3.843276531615574],\n",
       "    [3.843276531615574, 3.843276531615574, 6.427688603864376],\n",
       "    [2.56774, 2.56774, 2.56774],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Li', 'Ti'],\n",
       "   'abc': [7.262665, 7.262665, 7.262665],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': 0.06744,\n",
       "  'epsx': 181.9517,\n",
       "  'epsy': 181.9517,\n",
       "  'epsz': 181.9517,\n",
       "  'mepsx': 277.6695,\n",
       "  'mepsy': 278.1638,\n",
       "  'mepsz': 275.043,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8643,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64671.xml target='_blank' >JVASP-64671</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.703,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64671.zip,https://ndownloader.figshare.com/files/24862910',\n",
       "   'TBMBJ,JVASP-64671.zip,https://ndownloader.figshare.com/files/23686622',\n",
       "   'DFT-SCF,JVASP-64671.zip,https://ndownloader.figshare.com/files/23488412'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-babd68b0c02caa9f',\n",
       "  'search': '-Ba-Li-Ti'},\n",
       " {'jid': 'JVASP-98556',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'FeMoO4',\n",
       "  'formation_energy_peratom': -1.8134,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.089005018229488,\n",
       "     -0.0539500889745836,\n",
       "     1.9390292045627662],\n",
       "    [-0.0529444557449337, 6.08901391708144, 1.9390292034003593],\n",
       "    [-0.0397098795791913, -0.0397033161434368, 7.706644707448998]],\n",
       "   'coords': [[1.8633660369634226, 1.8630570721412423, 7.712550316236264],\n",
       "    [4.132993963036576, 4.132302927858756, 3.872149683763736],\n",
       "    [1.8063833327389534, 4.189672649750182, 5.792349999999753],\n",
       "    [4.189976667261048, 1.8056873502498134, 5.792350000000249],\n",
       "    [4.265484111270475, 4.264772529582309, 7.696619896502681],\n",
       "    [1.7308758887295257, 1.7305874704176911, 3.88808010349732],\n",
       "    [4.378654631540378, 1.6566866242318476, 1.9390299999989695],\n",
       "    [1.6574153684596244, 4.378373375768154, 1.939030000001032],\n",
       "    [2.0281220286657033, 3.8534857234117386, 7.791475876268161],\n",
       "    [1.9247660309112393, -0.010827432529804198, 3.8483611995502662],\n",
       "    [-0.09275654965751114, 4.17231489526454, 1.9649803743914362],\n",
       "    [-0.010509560733502014, 1.9247664014406816, 3.848361199551236],\n",
       "    [2.0811807558178783, 2.080832788747394, 1.9628284497953163],\n",
       "    [3.9529412521746883, 3.952281244820292, 5.830549626781057],\n",
       "    [0.00010654965751114149, 1.876995104735461, 7.680689625608562],\n",
       "    [1.876994758119794, -0.00020174460977415422, 7.680689625611937],\n",
       "    [2.0434187478253163, 2.0430787551797125, 5.754150373218946],\n",
       "    [3.915179244182123, 3.9145272112526075, 9.62187155020469],\n",
       "    [3.853825155794206, 2.027482372399947, 7.791475876268974],\n",
       "    [2.1425348442057923, 3.9678776276000525, 3.793224123731028],\n",
       "    [6.006863471723515, 4.070593652509321, 7.736336861418771],\n",
       "    [3.9682379713342955, 2.1418742765882612, 3.793224123731838],\n",
       "    [4.071594022028764, 6.006181343519818, 7.736336861419736],\n",
       "    [4.172305241880206, -0.09344825539022585, 1.9649803743880645]],\n",
       "   'elements': ['Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.390524, 6.390515, 7.706845],\n",
       "   'angles': [72.6295, 72.6295, 85.6339],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.005,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.04216,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.835999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '43012',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0322,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98556.xml target='_blank' >JVASP-98556</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.0,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-566988',\n",
       "  'search': '-Fe-Mo-O'},\n",
       " {'jid': 'JVASP-64725',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TlCd',\n",
       "  'formation_energy_peratom': 0.25324,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.083711045479688, 5.083711045479688],\n",
       "    [5.083711045479688, -0.0, 5.083711045479688],\n",
       "    [5.083711045479688, 5.083711045479688, 0.0]],\n",
       "   'coords': [[6.357950396067377, 3.8094746876425747, 3.8094746876425747],\n",
       "    [6.357950396067377, 6.357950396067377, 6.357950396067377],\n",
       "    [3.8094746876425747, 6.357950396067377, 3.8094746876425747],\n",
       "    [3.8094746876425747, 3.8094746876425747, 6.357950396067377],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.541855, 2.541855, 2.541855]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Tl', 'Cd'],\n",
       "   'abc': [7.189452, 7.189452, 7.189452],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 1.03371,\n",
       "  'epsx': 181.0382,\n",
       "  'epsy': 181.0382,\n",
       "  'epsz': 181.0382,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.5619,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64725.xml target='_blank' >JVASP-64725</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.473,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64725.zip,https://ndownloader.figshare.com/files/24863117',\n",
       "   'OPT-Bandst,JVASP-64725.zip,https://ndownloader.figshare.com/files/23974856',\n",
       "   'DFT-SCF,JVASP-64725.zip,https://ndownloader.figshare.com/files/23488544'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-c9de308749af9fe6',\n",
       "  'search': '-Ba-Cd-Tl'},\n",
       " {'jid': 'JVASP-64866',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TlGe',\n",
       "  'formation_energy_peratom': 0.30746,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.9808275930713215, 4.9808275930713215],\n",
       "    [4.9808275930713215, -0.0, 4.9808275930713215],\n",
       "    [4.9808275930713215, 4.9808275930713215, -0.0]],\n",
       "   'coords': [[6.218334566832059, 3.7433304139979637, 3.7433304139979637],\n",
       "    [6.218334566832059, 6.218334566832059, 6.218334566832059],\n",
       "    [3.7433304139979637, 6.218334566832059, 3.7433304139979637],\n",
       "    [3.7433304139979637, 3.7433304139979637, 6.218334566832059],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.490415, 2.490415, 2.490415]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Tl', 'Ge'],\n",
       "   'abc': [7.043957, 7.043957, 7.043957],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.48867,\n",
       "  'epsx': 169.7505,\n",
       "  'epsy': 169.7505,\n",
       "  'epsz': 169.7505,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7623,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64866.xml target='_blank' >JVASP-64866</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.552,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64866.zip,https://ndownloader.figshare.com/files/24863579',\n",
       "   'OPT-Bandst,JVASP-64866.zip,https://ndownloader.figshare.com/files/23975372',\n",
       "   'DFT-SCF,JVASP-64866.zip,https://ndownloader.figshare.com/files/23489042'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-fb1f1a28dac571e2',\n",
       "  'search': '-Ba-Ge-Tl'},\n",
       " {'jid': 'JVASP-42660',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'Li2TiFe3O8',\n",
       "  'formation_energy_peratom': -2.03054,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.751930282761507,\n",
       "     0.0135341789782309,\n",
       "     0.0095702731009072],\n",
       "    [2.887687088565177, 4.9745505125621685, 0.0095702914438431],\n",
       "    [2.887687083733504, 1.6672063046771965, 4.68686154372564]],\n",
       "   'coords': [[1.4227663249069717, 0.8214338379536533, 0.580841351987498],\n",
       "    [10.104543675093032, 5.833856162046347, 4.125158648012502],\n",
       "    [5.763655, 3.327645, 2.353],\n",
       "    [2.88769, 3.32088, 2.348215],\n",
       "    [4.31981, 0.8403700000000001, 2.348215],\n",
       "    [4.31981, 2.49404, 0.00957],\n",
       "    [3.0416839334196095, 1.7561155780574467, 1.2417610516740405],\n",
       "    [4.295071265347604, 2.4797597692085396, 3.3633901509064033],\n",
       "    [4.29507126532805, 3.9976211028833104, 1.216807810509324],\n",
       "    [5.609577528968151, 1.7208245130625646, 1.2168078105660822],\n",
       "    [5.917732471031849, 4.9344654869374365, 3.489192189433917],\n",
       "    [7.232238734671948, 2.657668897116689, 3.4891921894906766],\n",
       "    [7.232238734652395, 4.175530230791463, 1.3426098490935974],\n",
       "    [8.485626066580389, 4.899174421942553, 3.4642389483259586]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Ti',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.751954, 5.751956, 5.751956],\n",
       "   'angles': [59.7302, 59.7303, 59.7303],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -5.33899,\n",
       "  'epsx': 47.1358,\n",
       "  'epsy': 75.8512,\n",
       "  'epsz': 83.0302,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.9549999999999996,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 47.57333333333333,\n",
       "  'p-Seebeck': 47.906666666666666,\n",
       "  'n-powerfact': 186.25,\n",
       "  'p-powerfact': 190.42999999999998,\n",
       "  'ncond': 79214.38333333335,\n",
       "  'pcond': 79893.72333333333,\n",
       "  'nkappa': 153234846666666.62,\n",
       "  'pkappa': 153835750000000.03,\n",
       "  'ehull': 0.0416,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42660.xml target='_blank' >JVASP-42660</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.436,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-42660.zip,https://ndownloader.figshare.com/files/24810287',\n",
       "   'OPT-Bandst,JVASP-42660.zip,https://ndownloader.figshare.com/files/23938877',\n",
       "   'DFT-SCF,JVASP-42660.zip,https://ndownloader.figshare.com/files/23367191'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-850231',\n",
       "  'search': '-Fe-Li-O-Ti'},\n",
       " {'jid': 'JVASP-4510',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'ScPS4',\n",
       "  'formation_energy_peratom': -1.0076,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.737,\n",
       "  'atoms': {'lattice_mat': [[6.238132364959011,\n",
       "     -0.0256158736399111,\n",
       "     0.0030453507992349],\n",
       "    [1.0067887555965471, 6.394694639760824, 0.0764404096578281],\n",
       "    [0.1469068467633003, 0.4309793418209585, 6.637896257030487]],\n",
       "   'coords': [[5.401510324208007, 2.322913458979915, 6.229948996298761],\n",
       "    [1.9903196757919956, 4.477136541020083, 0.48744100370123794],\n",
       "    [5.075782886892967, 4.764182391517669, 1.3383062844661655],\n",
       "    [2.316047113107029, 2.0358676084823295, 5.379083715533836],\n",
       "    [3.9374206380154226, 1.777897968163734, 4.204044857492747],\n",
       "    [3.4544093619845757, 5.022152031836262, 2.513345142507251],\n",
       "    [6.52013124517975, 6.23145992711994, 1.5293965245030468],\n",
       "    [0.8716987548202487, 0.5685900728800592, 5.187993475496954],\n",
       "    [4.573219625075989, 4.9636702960309, 6.022203790971269],\n",
       "    [2.8186103749240092, 1.8363797039690968, 0.6951862090287323],\n",
       "    [6.240510091909159, 3.0924651423735425, 1.7410196434984508],\n",
       "    [1.1513199080908423, 3.7075848576264554, 4.976370356501545]],\n",
       "   'elements': ['Sc', 'Sc', 'P', 'P', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [6.238183, 6.473911, 6.653499],\n",
       "   'angles': [85.4577, 88.7221, 81.2883],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 33.16,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[88.0, 8.4, 13.4, -17.8, 1.8, -4.7],\n",
       "   [8.4, 69.5, 8.2, -0.6, -1.4, -0.4],\n",
       "   [13.4, 8.2, 29.5, 1.0, 2.9, 1.3],\n",
       "   [-17.8, -0.6, 1.0, 19.8, -2.0, 1.5],\n",
       "   [1.8, -1.4, 2.9, -2.0, 6.9, 1.4],\n",
       "   [-4.7, -0.4, 1.3, 1.5, 1.4, 10.3]],\n",
       "  'effective_masses_300K': {'p': [3.35, 1.21, 2.34], 'n': [1.36, 1.15, 5.88]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -3.91431,\n",
       "  'epsx': 7.8474,\n",
       "  'epsy': 6.9031,\n",
       "  'epsz': 6.4437,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.08,\n",
       "   -0.05,\n",
       "   -0.03,\n",
       "   95.51,\n",
       "   108.98,\n",
       "   111.29,\n",
       "   123.97,\n",
       "   131.26,\n",
       "   137.48,\n",
       "   148.97,\n",
       "   156.55,\n",
       "   178.27,\n",
       "   178.54,\n",
       "   180.99,\n",
       "   194.7,\n",
       "   200.89,\n",
       "   214.14,\n",
       "   216.42,\n",
       "   233.49,\n",
       "   246.19,\n",
       "   249.28,\n",
       "   255.99,\n",
       "   272.34,\n",
       "   282.92,\n",
       "   284.68,\n",
       "   299.67,\n",
       "   303.93,\n",
       "   325.18,\n",
       "   399.36,\n",
       "   401.54,\n",
       "   490.05,\n",
       "   500.26,\n",
       "   525.59,\n",
       "   527.37,\n",
       "   565.32,\n",
       "   571.53],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 110.562,\n",
       "  'avg_elec_mass': 2.796666666666667,\n",
       "  'avg_hole_mass': 2.3000000000000003,\n",
       "  'icsd': '67559',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 12.641461790000001,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 7.15617195,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 5.48528984,\n",
       "  'max_ir_mode': 565.39,\n",
       "  'min_ir_mode': 106.9,\n",
       "  'n-Seebeck': -272.55333333333334,\n",
       "  'p-Seebeck': 321.59999999999997,\n",
       "  'n-powerfact': 1118.3966666666668,\n",
       "  'p-powerfact': 1027.5766666666666,\n",
       "  'ncond': 15976.08,\n",
       "  'pcond': 9661.63,\n",
       "  'nkappa': 87930341333333.36,\n",
       "  'pkappa': 69281922666666.664,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Sc',\n",
       "    'i',\n",
       "    '-1.14',\n",
       "    '1.172',\n",
       "    '-2.908',\n",
       "    '1.172',\n",
       "    '12.56',\n",
       "    '-12.445',\n",
       "    '-2.908',\n",
       "    '-12.445',\n",
       "    '-11.42'],\n",
       "   ['P',\n",
       "    'i',\n",
       "    '-5.927',\n",
       "    '1.449',\n",
       "    '12.208',\n",
       "    '1.449',\n",
       "    '7.304',\n",
       "    '-2.023',\n",
       "    '12.208',\n",
       "    '-2.023',\n",
       "    '-1.377'],\n",
       "   ['S',\n",
       "    'i',\n",
       "    '106.922',\n",
       "    '-21.814',\n",
       "    '-110.562',\n",
       "    '-21.814',\n",
       "    '-89.037',\n",
       "    '22.252',\n",
       "    '-110.562',\n",
       "    '22.252',\n",
       "    '-17.885']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-4510.xml target='_blank' >JVASP-4510</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 66.63,\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 2.561,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': ['FD-ELAST,JVASP-4510.zip,https://ndownloader.figshare.com/files/22980644',\n",
       "   'DFPT,JVASP-4510.zip,https://ndownloader.figshare.com/files/22944218',\n",
       "   'OPT-LOPTICS,JVASP-4510.zip,https://ndownloader.figshare.com/files/24038384',\n",
       "   'OPT-Bandst,JVASP-4510.zip,https://ndownloader.figshare.com/files/23721167',\n",
       "   'TBMBJ,JVASP-4510.zip,https://ndownloader.figshare.com/files/23570108',\n",
       "   'DFT-SCF,JVASP-4510.zip,https://ndownloader.figshare.com/files/23130899'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 27.44,\n",
       "  'shear_modulus_gv': 17.87,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-6999',\n",
       "  'search': '-P-S-Sc'},\n",
       " {'jid': 'JVASP-44065',\n",
       "  'spg_number': '82',\n",
       "  'spg_symbol': 'I-4',\n",
       "  'formula': 'VBO4',\n",
       "  'formation_energy_peratom': -2.4262,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.754,\n",
       "  'atoms': {'lattice_mat': [[3.727759685e-07,\n",
       "     4.7983910336246804,\n",
       "     -8.2959729e-09],\n",
       "    [2.3991953304244324, -2.399194726433807, 3.6489342672486256],\n",
       "    [4.798391033624682, -3.727759685e-07, 9e-16]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.7983925, 2.3991975, 1.824465],\n",
       "    [5.324573502061368, 1.3174767890208827, 0.9824503272820893],\n",
       "    [3.7166740965709733, 1.8730116995327235, 2.6664796727060875],\n",
       "    [4.272204391982649, 3.4809207018349198, 0.9824503272207195],\n",
       "    [5.8801180093850105, 2.925380809611442, 2.6664796727911027]],\n",
       "   'elements': ['V', 'B', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [4.79839, 4.982666, 4.79839],\n",
       "   'angles': [61.216, 90.0, 118.7839],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 5.53,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [4.28, 4.28, 5.44], 'n': [4.54, 4.54, 11.48]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1150,\n",
       "  'optb88vdw_total_energy': -6.52476,\n",
       "  'epsx': 4.589,\n",
       "  'epsy': 4.589,\n",
       "  'epsz': 4.5221,\n",
       "  'mepsx': 3.741,\n",
       "  'mepsy': 3.7411,\n",
       "  'mepsz': 3.8127,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 46.235,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.56385,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 8.35258666,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.76863128,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 4.58395538,\n",
       "  'max_ir_mode': 5.03,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -434.05333333333334,\n",
       "  'p-Seebeck': 466.51666666666665,\n",
       "  'n-powerfact': 505.5566666666667,\n",
       "  'p-powerfact': 1313.1366666666665,\n",
       "  'ncond': 2525.8633333333332,\n",
       "  'pcond': 5977.599999999999,\n",
       "  'nkappa': 31602166900000.01,\n",
       "  'pkappa': 83804677000000.0,\n",
       "  'ehull': 0.0325,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['V',\n",
       "    'a',\n",
       "    '7.537',\n",
       "    '0.0',\n",
       "    '0.001',\n",
       "    '0.0',\n",
       "    '7.537',\n",
       "    '-0.001',\n",
       "    '0.001',\n",
       "    '-0.001',\n",
       "    '-15.074'],\n",
       "   ['B',\n",
       "    'd',\n",
       "    '0.228',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.228',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.455'],\n",
       "   ['O',\n",
       "    'g',\n",
       "    '-21.508',\n",
       "    '-5.155',\n",
       "    '-8.899',\n",
       "    '-5.155',\n",
       "    '24.793',\n",
       "    '46.235',\n",
       "    '-8.899',\n",
       "    '46.235',\n",
       "    '-3.285']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-44065.xml target='_blank' >JVASP-44065</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '82',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 2.485,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-44065.zip,https://ndownloader.figshare.com/files/22955087',\n",
       "   'OPT-LOPTICS,JVASP-44065.zip,https://ndownloader.figshare.com/files/24821651',\n",
       "   'OPT-Bandst,JVASP-44065.zip,https://ndownloader.figshare.com/files/23947157',\n",
       "   'TBMBJ,JVASP-44065.zip,https://ndownloader.figshare.com/files/23668076',\n",
       "   'DFT-SCF,JVASP-44065.zip,https://ndownloader.figshare.com/files/23376890'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 2.925,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-778780',\n",
       "  'search': '-B-O-V'},\n",
       " {'jid': 'JVASP-90534',\n",
       "  'spg_number': '121',\n",
       "  'spg_symbol': 'I-42m',\n",
       "  'formula': 'Li4TiS4',\n",
       "  'formation_energy_peratom': -1.45115,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.358,\n",
       "  'atoms': {'lattice_mat': [[1.3e-15, 5.835276375487073, -1.40929457e-08],\n",
       "    [2.917637701007563, -2.917637701007563, 5.323660772648676],\n",
       "    [5.835276375487073, 1.3e-15, 1.40929457e-08]],\n",
       "   'coords': [[0.0, 2.91764, 0.0],\n",
       "    [2.91764, 0.0, 0.0],\n",
       "    [2.917642917643133, 2.9176370823568667, 2.3075656079182694],\n",
       "    [5.835277082356867, 2.917643132635289e-06, 3.016094392081731],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.3039094542258913, 1.303909454238999, 1.3004024179494398],\n",
       "    [4.221549454238998, 1.6137305457610012, 4.023257582034756],\n",
       "    [4.531370545761001, 4.531370545774109, 1.3004024179494398],\n",
       "    [7.449010545774109, -1.6137305457741087, 4.023257582066364]],\n",
       "   'elements': ['Li', 'Li', 'Li', 'Li', 'Ti', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [5.83528, 6.735473, 5.83528],\n",
       "   'angles': [64.3308, 90.0, 115.6692],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[61.1, 15.5, 19.3, 0.0, -0.0, 0.0],\n",
       "   [15.5, 61.1, 19.3, 0.0, -0.0, 0.0],\n",
       "   [19.3, 19.3, 35.1, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 17.1, -0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 13.4, -0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -0.0, 13.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.54071,\n",
       "  'epsx': 5.359,\n",
       "  'epsy': 5.359,\n",
       "  'epsz': 5.3245,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0392,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90534.xml target='_blank' >JVASP-90534</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '121',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 1.868,\n",
       "  'poisson': 0.28,\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 29.5,\n",
       "  'shear_modulus_gv': 15.66,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-861182',\n",
       "  'search': '-Li-S-Ti'},\n",
       " {'jid': 'JVASP-50936',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'KNdO2',\n",
       "  'formation_energy_peratom': -2.85299,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.702,\n",
       "  'atoms': {'lattice_mat': [[1.8161716621672226,\n",
       "     1.0485679601800724,\n",
       "     6.2336306073931285],\n",
       "    [-1.8161716621672226, 1.0485679601800724, 6.2336306073931285],\n",
       "    [-0.0, -2.0971349337964402, 6.233630608929291]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 5.000000000032756e-06, 9.350445],\n",
       "    [-1.4850993136062545e-17, 2.3141790353314818e-06, 4.327718611189662],\n",
       "    [3.526022299774679e-17, 7.68582096478415e-06, 14.373171388810338]],\n",
       "   'elements': ['K', 'Nd', 'O', 'O'],\n",
       "   'abc': [6.576938, 6.576938, 6.576937],\n",
       "   'angles': [32.0602, 32.0602, 32.0602],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[178.8, 54.1, 35.7, -0.0, -3.2, 0.0],\n",
       "   [54.1, 178.8, 35.7, -0.0, 3.2, 0.0],\n",
       "   [35.7, 35.7, 114.4, -0.0, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 62.4, -0.0, -3.2],\n",
       "   [-3.2, 3.2, 0.0, -0.0, 32.5, 0.0],\n",
       "   [0.0, 0.0, 0.0, -3.2, 0.0, 32.5]],\n",
       "  'effective_masses_300K': {'p': [3.1, 3.1, 6.17], 'n': [0.81, 0.81, 0.69]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.69403,\n",
       "  'epsx': 4.042,\n",
       "  'epsy': 4.042,\n",
       "  'epsz': 3.5944,\n",
       "  'mepsx': 3.2226,\n",
       "  'mepsy': 3.2226,\n",
       "  'mepsz': 2.9409,\n",
       "  'modes': [-0.07,\n",
       "   -0.06,\n",
       "   0.02,\n",
       "   39.14,\n",
       "   39.14,\n",
       "   76.2,\n",
       "   93.87,\n",
       "   93.87,\n",
       "   98.85,\n",
       "   98.85,\n",
       "   189.47,\n",
       "   198.76,\n",
       "   222.06,\n",
       "   222.06,\n",
       "   224.32,\n",
       "   224.32,\n",
       "   311.96,\n",
       "   334.17,\n",
       "   334.17,\n",
       "   335.78,\n",
       "   335.78,\n",
       "   442.0,\n",
       "   447.56,\n",
       "   456.96],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 162.483,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 19.5962372,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.95572822,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 15.64050943,\n",
       "  'max_ir_mode': 3.28,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -269.12666666666667,\n",
       "  'p-Seebeck': 506.4433333333333,\n",
       "  'n-powerfact': 2766.4900000000002,\n",
       "  'p-powerfact': 1156.9833333333333,\n",
       "  'ncond': 38153.083333333336,\n",
       "  'pcond': 4534.259999999999,\n",
       "  'nkappa': 206146823333333.34,\n",
       "  'pkappa': 74007416000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['K',\n",
       "    'a',\n",
       "    '12.834',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '12.832',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-25.665'],\n",
       "   ['Nd',\n",
       "    'b',\n",
       "    '-81.238',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-81.245',\n",
       "    '-0.001',\n",
       "    '0.0',\n",
       "    '-0.001',\n",
       "    '162.483'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-3.745',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-3.746',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '7.491']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50936.xml target='_blank' >JVASP-50936</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.02,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': ['FD-ELAST,JVASP-50936.zip,https://ndownloader.figshare.com/files/23072609',\n",
       "   'DFPT,JVASP-50936.zip,https://ndownloader.figshare.com/files/22956323',\n",
       "   'OPT-LOPTICS,JVASP-50936.zip,https://ndownloader.figshare.com/files/24826469',\n",
       "   'OPT-Bandst,JVASP-50936.zip,https://ndownloader.figshare.com/files/23964323',\n",
       "   'TBMBJ,JVASP-50936.zip,https://ndownloader.figshare.com/files/23651594',\n",
       "   'DFT-SCF,JVASP-50936.zip,https://ndownloader.figshare.com/files/23426684'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 80.33,\n",
       "  'shear_modulus_gv': 48.58,\n",
       "  'mbj_bandgap': 5.301,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-754158',\n",
       "  'search': '-K-Nd-O'},\n",
       " {'jid': 'JVASP-48750',\n",
       "  'spg_number': '161',\n",
       "  'spg_symbol': 'R3c',\n",
       "  'formula': 'LiVF3',\n",
       "  'formation_energy_peratom': -2.81316,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.473,\n",
       "  'atoms': {'lattice_mat': [[5.189717887059319,\n",
       "     0.000299375980587,\n",
       "     -0.0002017505125078],\n",
       "    [2.594457078120089, 4.494406325590606, 0.0001252222668977],\n",
       "    [2.594484363444538, 1.4978853904728717, 4.7064171785523605]],\n",
       "   'coords': [[2.594677987308708, 1.4981235957024757, 1.850508486345588],\n",
       "    [7.783985869842283, 4.494435414287828, 4.203683369728413],\n",
       "    [5.189314859205952, 2.9962640806366108, 2.441100254307148],\n",
       "    [7.784147983713375, 4.49471532649325, 0.08785645579746702],\n",
       "    [4.221728748032346, 1.4682810466156442, 3.4882115798750717],\n",
       "    [3.5622023766712014, 2.966566677068732, 1.135085045017353],\n",
       "    [6.028902145040533, 1.6021754006776183, 1.1349236678443992],\n",
       "    [6.996316353391816, 2.9222326075972744, 3.488163490351511],\n",
       "    [4.34975518062482, 4.598047937127447, 3.4883729671746675],\n",
       "    [5.977056891368952, 4.420459057973095, 1.1350762985983234]],\n",
       "   'elements': ['Li', 'Li', 'V', 'V', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [5.18972, 5.189503, 5.579013],\n",
       "   'angles': [62.2871, 62.2881, 60.0004],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1200,\n",
       "  'optb88vdw_total_energy': -4.03986,\n",
       "  'epsx': 64.9271,\n",
       "  'epsy': 65.1022,\n",
       "  'epsz': 67.4615,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 5.449999999999999,\n",
       "  'max_efg': 37.639,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0887,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 8.2433464,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 2.97161602,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 5.27173038,\n",
       "  'max_ir_mode': 1.63,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0938,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'a',\n",
       "    '-0.251',\n",
       "    '0.0',\n",
       "    '-0.001',\n",
       "    '0.0',\n",
       "    '-0.251',\n",
       "    '-0.0',\n",
       "    '-0.001',\n",
       "    '-0.0',\n",
       "    '0.501'],\n",
       "   ['V',\n",
       "    'a',\n",
       "    '0.034',\n",
       "    '0.003',\n",
       "    '-0.019',\n",
       "    '0.003',\n",
       "    '0.066',\n",
       "    '-0.001',\n",
       "    '-0.019',\n",
       "    '-0.001',\n",
       "    '-0.1'],\n",
       "   ['F',\n",
       "    'b',\n",
       "    '10.135',\n",
       "    '12.949',\n",
       "    '-37.639',\n",
       "    '12.949',\n",
       "    '-4.554',\n",
       "    '-28.226',\n",
       "    '-37.639',\n",
       "    '-28.226',\n",
       "    '-5.581']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48750.xml target='_blank' >JVASP-48750</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '161',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.476,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-48750.zip,https://ndownloader.figshare.com/files/22955756',\n",
       "   'OPT-LOPTICS,JVASP-48750.zip,https://ndownloader.figshare.com/files/24828824',\n",
       "   'OPT-Bandst,JVASP-48750.zip,https://ndownloader.figshare.com/files/23945093',\n",
       "   'DFT-SCF,JVASP-48750.zip,https://ndownloader.figshare.com/files/23420291'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764698',\n",
       "  'search': '-F-Li-V'},\n",
       " {'jid': 'JVASP-90582',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'Mg3Sb',\n",
       "  'formation_energy_peratom': -0.13851,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.271576118058812, 0.0, 0.0],\n",
       "    [-3.135788059029406, 5.431343682927901, -0.0],\n",
       "    [0.0, -0.0, 5.410652884555469]],\n",
       "   'coords': [[1.5478094828558797, 0.8936269708339885, 1.3526625],\n",
       "    [4.72377051714412, 0.8936269708339885, 1.3526625],\n",
       "    [3.1357900000000005, 3.644086058332024, 1.3526625],\n",
       "    [1.5879805171441201, 4.537713029166012, 4.0579875],\n",
       "    [3.1795141358949e-16, 1.7872539416679762, 4.0579875],\n",
       "    [-1.587980517144121, 4.537713029166012, 4.0579875],\n",
       "    [-3.135789970022126e-06, 3.620895143779982, 1.3526625],\n",
       "    [3.1357931357899695, 1.8104448562200173, 4.0579875]],\n",
       "   'elements': ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Sb', 'Sb'],\n",
       "   'abc': [6.27158, 6.271573, 5.41065],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 95,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': 0.17522,\n",
       "  'epsx': 124.1278,\n",
       "  'epsy': 124.1278,\n",
       "  'epsz': 201.3303,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1308,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90582.xml target='_blank' >JVASP-90582</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 3.508,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1094548',\n",
       "  'search': '-Mg-Sb'},\n",
       " {'jid': 'JVASP-50811',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'KTmO2',\n",
       "  'formation_energy_peratom': -3.08561,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.204,\n",
       "  'atoms': {'lattice_mat': [[3.4021647857751227,\n",
       "     -3.6376993e-09,\n",
       "     -1.7715136e-09],\n",
       "    [-1.7010819003176614, 0.9821206062426215, 6.177928437405803],\n",
       "    [1.7010818991827765, -2.9463608310852485, 6.484191e-10]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.70108, -0.9821199999999999, 3.088965],\n",
       "    [3.402160232803324e-06, -1.9642397539038996e-06, 4.230464358006474],\n",
       "    [3.4021565978397676, -1.964238035760246, 1.9474656419935263]],\n",
       "   'elements': ['K', 'Tm', 'O', 'O'],\n",
       "   'abc': [3.40216, 6.482673, 3.402163],\n",
       "   'angles': [105.2128, 60.0, 105.2128],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[217.5, 58.4, 40.1, -0.0, -7.9, 0.0],\n",
       "   [58.4, 217.5, 40.1, 0.0, 7.9, -0.0],\n",
       "   [40.1, 40.1, 159.1, 0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 79.5, 0.0, -7.9],\n",
       "   [-7.9, 7.9, 0.0, 0.0, 41.7, -0.0],\n",
       "   [0.0, -0.0, -0.0, -7.9, -0.0, 41.7]],\n",
       "  'effective_masses_300K': {'p': [1.56, 1.56, 6.59], 'n': [0.77, 0.77, 0.69]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.83039,\n",
       "  'epsx': 3.7607,\n",
       "  'epsy': 3.7607,\n",
       "  'epsz': 3.4604,\n",
       "  'mepsx': 2.9719,\n",
       "  'mepsy': 2.972,\n",
       "  'mepsz': 2.8051,\n",
       "  'modes': [-0.06,\n",
       "   -0.06,\n",
       "   0.03,\n",
       "   39.12,\n",
       "   39.12,\n",
       "   80.29,\n",
       "   101.63,\n",
       "   101.63,\n",
       "   105.69,\n",
       "   105.69,\n",
       "   208.88,\n",
       "   219.34,\n",
       "   253.65,\n",
       "   253.65,\n",
       "   254.84,\n",
       "   254.84,\n",
       "   352.79,\n",
       "   373.76,\n",
       "   373.76,\n",
       "   374.89,\n",
       "   374.89,\n",
       "   495.67,\n",
       "   498.16,\n",
       "   504.53],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 143.174,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 15.42781772,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.68465987,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 11.74315785,\n",
       "  'max_ir_mode': 2.87,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -259.9433333333333,\n",
       "  'p-Seebeck': 437.7166666666667,\n",
       "  'n-powerfact': 2627.35,\n",
       "  'p-powerfact': 1453.5233333333335,\n",
       "  'ncond': 38866.73,\n",
       "  'pcond': 7772.123333333333,\n",
       "  'nkappa': 201492890000000.03,\n",
       "  'pkappa': 95436155000000.02,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['K',\n",
       "    'a',\n",
       "    '22.326',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '22.327',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-44.652'],\n",
       "   ['Tm',\n",
       "    'b',\n",
       "    '-71.59',\n",
       "    '-0.004',\n",
       "    '-0.001',\n",
       "    '-0.004',\n",
       "    '-71.585',\n",
       "    '-0.002',\n",
       "    '-0.001',\n",
       "    '-0.002',\n",
       "    '143.174'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-1.155',\n",
       "    '-0.001',\n",
       "    '0.0',\n",
       "    '-0.001',\n",
       "    '-1.156',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '2.311']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50811.xml target='_blank' >JVASP-50811</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 6.436,\n",
       "  'poisson': 0.24,\n",
       "  'raw_files': ['FD-ELAST,JVASP-50811.zip,https://ndownloader.figshare.com/files/23072327',\n",
       "   'DFPT,JVASP-50811.zip,https://ndownloader.figshare.com/files/22956269',\n",
       "   'OPT-LOPTICS,JVASP-50811.zip,https://ndownloader.figshare.com/files/24825635',\n",
       "   'OPT-Bandst,JVASP-50811.zip,https://ndownloader.figshare.com/files/23946824',\n",
       "   'TBMBJ,JVASP-50811.zip,https://ndownloader.figshare.com/files/23650361',\n",
       "   'DFT-SCF,JVASP-50811.zip,https://ndownloader.figshare.com/files/23422754'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 96.81,\n",
       "  'shear_modulus_gv': 62.95,\n",
       "  'mbj_bandgap': 6.101,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-753774',\n",
       "  'search': '-K-O-Tm'},\n",
       " {'jid': 'JVASP-88834',\n",
       "  'spg_number': '198',\n",
       "  'spg_symbol': 'P2_13',\n",
       "  'formula': 'Na3SbTe3',\n",
       "  'formation_energy_peratom': -0.68404,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.44,\n",
       "  'atoms': {'lattice_mat': [[9.568210392013729, 0.0, -0.0],\n",
       "    [0.0, 9.568210392013729, 0.0],\n",
       "    [-0.0, -0.0, 9.568210392013729]],\n",
       "   'coords': [[5.615335099071795, 8.736979900928207, 0.8312300990717923],\n",
       "    [1.7440344171568978, 1.7440344171568978, 1.7440344171568978],\n",
       "    [3.040070582843103, 7.8241755828431, 6.5281394171569005],\n",
       "    [6.5281394171569005, 3.040070582843103, 7.8241755828431],\n",
       "    [8.736979900928207, 0.8312300990717923, 5.615335099071795],\n",
       "    [0.8312300990717923, 5.615335099071795, 8.736979900928207],\n",
       "    [3.9528749009282063, 3.9528749009282063, 3.9528749009282063],\n",
       "    [3.1459400541314184, 1.6381649458685847, 7.930045054131414],\n",
       "    [1.6381649458685847, 7.930045054131414, 3.1459400541314184],\n",
       "    [7.930045054131414, 3.1459400541314184, 1.6381649458685847],\n",
       "    [6.422269945868587, 6.422269945868587, 6.422269945868587],\n",
       "    [7.8241755828431, 6.5281394171569005, 3.040070582843103],\n",
       "    [5.17814606434807, 0.3940410643480689, 4.3900639356519315],\n",
       "    [9.174168935651931, 9.174168935651931, 9.174168935651931],\n",
       "    [4.3900639356519315, 5.17814606434807, 0.3940410643480689],\n",
       "    [0.3940410643480689, 4.3900639356519315, 5.17814606434807],\n",
       "    [2.4606628939570694, 1.157720298697772, 4.821923516341179],\n",
       "    [7.107547106042922, 5.941825298697766, 9.530391483658823],\n",
       "    [3.626384701302228, 4.746286483658821, 7.2447678939570785],\n",
       "    [9.530391483658823, 7.107547106042922, 5.941825298697766],\n",
       "    [4.746286483658821, 7.2447678939570785, 3.626384701302228],\n",
       "    [1.157720298697772, 4.821923516341179, 2.4606628939570694],\n",
       "    [4.821923516341179, 2.4606628939570694, 1.157720298697772],\n",
       "    [5.941825298697766, 9.530391483658823, 7.107547106042922],\n",
       "    [8.410489701302234, 0.037818516341178186, 2.3234421060429273],\n",
       "    [0.037818516341178186, 2.3234421060429273, 8.410489701302234],\n",
       "    [2.3234421060429273, 8.410489701302234, 0.037818516341178186],\n",
       "    [7.2447678939570785, 3.626384701302228, 4.746286483658821]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te'],\n",
       "   'abc': [9.56821, 9.56821, 9.56821],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -1.10752,\n",
       "  'epsx': 10.1091,\n",
       "  'epsy': 10.1091,\n",
       "  'epsz': 10.1091,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '75513',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0236,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88834.xml target='_blank' >JVASP-88834</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '198',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.349,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-9191',\n",
       "  'search': '-Na-Sb-Te'},\n",
       " {'jid': 'JVASP-91609',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'PrAl',\n",
       "  'formation_energy_peratom': -0.4217,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.766391871754719, 0.0, 0.0],\n",
       "    [-0.0, 5.95101942039685, -1.1304550663001418],\n",
       "    [-0.0, -0.0413945361676203, 6.057297467147785]],\n",
       "   'coords': [[1.4415975, 1.9862530580104756, 5.553281545760195],\n",
       "    [1.4415975, 5.820010729830669, 0.9547760958326377],\n",
       "    [4.3247925, 0.08961927016933173, 3.972063904167362],\n",
       "    [4.3247925, 3.923376941989524, -0.6264415457601955],\n",
       "    [1.4415975, 4.752343838443572, 3.9620141560467586],\n",
       "    [4.3247925, 1.157286161556427, 0.9648258439532401],\n",
       "    [0.0, 2.954815, 2.4634199999999997],\n",
       "    [2.883195, 2.954815, 2.4634199999999997]],\n",
       "   'elements': ['Pr', 'Pr', 'Pr', 'Pr', 'Al', 'Al', 'Al', 'Al'],\n",
       "   'abc': [5.76639, 6.05744, 6.057441],\n",
       "   'angles': [101.1473, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 90,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -2.67177,\n",
       "  'epsx': 144.4131,\n",
       "  'epsy': 129.9345,\n",
       "  'epsz': 124.6378,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '108897',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91609.xml target='_blank' >JVASP-91609</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.372,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568417',\n",
       "  'search': '-Al-Pr'},\n",
       " {'jid': 'JVASP-90337',\n",
       "  'spg_number': '123',\n",
       "  'spg_symbol': 'P4/mmm',\n",
       "  'formula': 'BaNdCo2O5',\n",
       "  'formation_energy_peratom': -2.19237,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, -3.9151274625286976, 0.0],\n",
       "    [-3.914882111378664, 0.0, 0.0],\n",
       "    [0.0, 0.0, -7.515348081293731]],\n",
       "   'coords': [[-1.95744, -1.957565, -3.757675],\n",
       "    [-1.95744, -1.957565, 0.0],\n",
       "    [0.0, 0.0, -5.705035773241],\n",
       "    [0.0, 0.0, -1.810314226758998],\n",
       "    [0.0, -1.957565, -5.9951910963175825],\n",
       "    [0.0, -1.957565, -1.5201589036824172],\n",
       "    [-1.95744, 0.0, -5.9951169354148055],\n",
       "    [-1.95744, 0.0, -1.520233064585195],\n",
       "    [0.0, 0.0, -3.757675]],\n",
       "   'elements': ['Ba', 'Nd', 'Co', 'Co', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [3.91513, 3.91488, 7.51535],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.326,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.15248,\n",
       "  'epsx': 93.0165,\n",
       "  'epsy': 93.0044,\n",
       "  'epsz': 86.1409,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 4.185,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.063,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90337.xml target='_blank' >JVASP-90337</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '123',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.911,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078744',\n",
       "  'search': '-Ba-Co-Nd-O'},\n",
       " {'jid': 'JVASP-86781',\n",
       "  'spg_number': '11',\n",
       "  'spg_symbol': 'P2_1/m',\n",
       "  'formula': 'Rb2FeI4',\n",
       "  'formation_energy_peratom': -0.96132,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[7.109103679895331, 0.0, -2.586618129336207],\n",
       "    [0.0, 8.012516443301054, 0.0],\n",
       "    [0.0393057096820519, 0.0, 10.32503312316958]],\n",
       "   'coords': [[1.4179086706483086, 5.960387532518378, -0.12860169296603233],\n",
       "    [2.1370924319156805, 5.960178899043582, 5.298444033519162],\n",
       "    [5.011317568084317, 1.9539188990435814, 2.439965966480835],\n",
       "    [5.730501329351691, 1.9541275325183738, 7.86701169296603],\n",
       "    [5.708661271791977, 5.962427621030226, 0.1369016469051465],\n",
       "    [1.4397487282080248, 1.956167621030221, 7.60150835309485],\n",
       "    [4.531927400937606, 5.965028295870208, 8.120674386594478],\n",
       "    [4.154034324376689, 5.963713213510899, 2.2344769580728157],\n",
       "    [0.2133928962215404, 3.9092505540916522, 2.8130688979020126],\n",
       "    [2.616482599062395, 1.9587682958702086, -0.3822643865944806],\n",
       "    [6.932068076202295, 4.007566807935072, 4.925061989998324],\n",
       "    [2.994375675623316, 1.9574532135108944, 5.5039330419271835],\n",
       "    [6.935017103778464, 7.915510554091657, 4.925341102097996],\n",
       "    [0.21634192379770523, 0.001306807935069736, 2.813348010001672]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I'],\n",
       "   'abc': [7.565045, 8.01252, 10.325105],\n",
       "   'angles': [90.0, 109.7756, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.01487,\n",
       "  'epsx': 19.3485,\n",
       "  'epsy': 36.6947,\n",
       "  'epsz': 23.2756,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.169999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '8010',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86781.xml target='_blank' >JVASP-86781</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '11',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.141,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86781.zip,https://ndownloader.figshare.com/files/25255988',\n",
       "   'OPT-Bandst,JVASP-86781.zip,https://ndownloader.figshare.com/files/24010478',\n",
       "   'DFT-SCF,JVASP-86781.zip,https://ndownloader.figshare.com/files/23568368'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568928',\n",
       "  'search': '-Fe-I-Rb'},\n",
       " {'jid': 'JVASP-43524',\n",
       "  'spg_number': '13',\n",
       "  'spg_symbol': 'P2/c',\n",
       "  'formula': 'LiV2F7',\n",
       "  'formation_energy_peratom': -2.92499,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.013,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.3280474258203325, 0.0076353605665644],\n",
       "    [5.225790495393891, 0.0, 0.0],\n",
       "    [0.0, -1.7680645610192744, -9.734843107171233]],\n",
       "   'coords': [[0.283370631433571, 1.3379800000000002, -7.29731],\n",
       "    [4.942419368566431, 2.22201, -2.42989],\n",
       "    [3.9195402234033074, -1.2754982227952685, -9.064954966137385],\n",
       "    [1.3062497765966954, -0.39146822279526877, -4.197534966137385],\n",
       "    [3.9195402234033074, 3.9514582227952677, -5.529665033862615],\n",
       "    [1.3062497765966954, 4.835488222795267, -0.6622450338626155],\n",
       "    [2.252230592513746, 3.2767309569291863, -4.7201134423754745],\n",
       "    [2.9735594074862526, 2.3927009569291857, -9.587533442375474],\n",
       "    [0.5220994853538865, 3.239005502477138, -1.1771006176863075],\n",
       "    [4.703690514646112, 2.3549755024771373, -6.044520617686312],\n",
       "    [0.5220994853538865, 1.20501449752286, -3.6826793823136925],\n",
       "    [4.703690514646112, 0.32098449752286096, -8.550099382313688],\n",
       "    [4.866103485378552, 0.5575806330583127, -1.1004556942455874],\n",
       "    [2.9735594074862526, 0.2832590430708144, -5.007086557624526],\n",
       "    [0.35968651462144874, 3.002409366941687, -8.626744305754412],\n",
       "    [0.35968651462144874, -0.3264493669416872, -5.9678756942455875],\n",
       "    [2.1472117558602193, -0.442015, -2.43371],\n",
       "    [3.0785782441397807, -1.326045, -7.301130000000001],\n",
       "    [2.252230592513746, 1.1672890430708147, -0.13966655762452518],\n",
       "    [4.866103485378552, 3.8864393669416875, -3.759324305754412]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.328055, 5.22579, 9.894097],\n",
       "   'angles': [90.0, 100.3761, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.03952,\n",
       "  'epsx': 38.907,\n",
       "  'epsy': 8.5439,\n",
       "  'epsz': 52.2255,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.49,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -1.04,\n",
       "  'p-Seebeck': -1.7166666666666666,\n",
       "  'n-powerfact': 1.0766666666666667,\n",
       "  'p-powerfact': 1.3499999999999999,\n",
       "  'ncond': 13923.923333333334,\n",
       "  'pcond': 13916.953333333333,\n",
       "  'nkappa': 17041779433333.334,\n",
       "  'pkappa': 17141195033333.334,\n",
       "  'ehull': 0.1233,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43524.xml target='_blank' >JVASP-43524</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '13',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.964,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-43524.zip,https://ndownloader.figshare.com/files/24812432',\n",
       "   'OPT-Bandst,JVASP-43524.zip,https://ndownloader.figshare.com/files/23945585',\n",
       "   'DFT-SCF,JVASP-43524.zip,https://ndownloader.figshare.com/files/23371808'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-776616',\n",
       "  'search': '-F-Li-V'},\n",
       " {'jid': 'JVASP-43844',\n",
       "  'spg_number': '8',\n",
       "  'spg_symbol': 'Cm',\n",
       "  'formula': 'Li4Ti3V5O16',\n",
       "  'formation_energy_peratom': -2.71502,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.841251066937548,\n",
       "     -0.0072333565772691,\n",
       "     0.02013612369012],\n",
       "    [-2.9144239787274198, 5.063171421115397, 0.0145395123515917],\n",
       "    [-0.0333371117401626, -0.1017112221318536, 9.539437798889704]],\n",
       "   'coords': [[0.0005894513805710381, 3.3337979289240027, 1.019130918335847],\n",
       "    [-0.0004106088293606529, 0.052372669427236875, 0.06311712041153555],\n",
       "    [-0.016558457643515878, -0.034342338351766685, 4.7903293604696],\n",
       "    [2.9023764922705624, 1.6040571675350976, 5.78871839467698],\n",
       "    [-1.4650614982864882, 4.0859420425165425, 7.48329621078211],\n",
       "    [1.422482768591013, 4.082738275197459, 7.492933561670291],\n",
       "    [2.915477246251562, 3.307187361081187, 2.6899317617313114],\n",
       "    [1.531371891082228, 0.8060788347839883, 2.7764258215871065],\n",
       "    [4.292674992009565, 0.8025944379398147, 2.78600306350911],\n",
       "    [2.922125805577559, 1.6331460094860446, 0.13489398285893642],\n",
       "    [-0.024326139819863542, 1.6377905769501866, 7.549556820336898],\n",
       "    [-0.01290912650796355, 3.2775287161212368, 4.869116477813721],\n",
       "    [1.4218582938818887, 0.7852123245838791, 8.593495164295959],\n",
       "    [2.909386768596132, 1.690347610837555, 3.860651784821774],\n",
       "    [4.204029895728409, 2.405223750636383, 1.5437254769490845],\n",
       "    [1.6325473896935045, 2.408427387066758, 1.534853240988536],\n",
       "    [-0.011167794961890772, 1.6464893059640053, 3.806148544276718],\n",
       "    [2.8946194199186017, 3.3187014235439505, 8.613409578753524],\n",
       "    [1.27996476653594, 2.5520168718471523, 6.30718615415019],\n",
       "    [-0.016249122884717245, 4.79224710170771, 6.330534897532674],\n",
       "    [1.4388614208897834, 4.180714456381502, 3.846952123375472],\n",
       "    [-0.006334827120725082, -0.0013105082938706786, 1.8229899097581055],\n",
       "    [-0.023005476568928693, -0.07760700120102935, 6.552212560703731],\n",
       "    [-0.02590252719961798, 3.3388330196179488, 8.603649872536314],\n",
       "    [2.915541339556016, 0.14963334534606673, 1.5258284640028614],\n",
       "    [-1.4551158388873398, 4.184286861348826, 3.836904826838226],\n",
       "    [-1.317734354157745, 2.555195660460558, 6.29824793720366],\n",
       "    [4.361258544934867, 0.7816812520816006, 8.603551169649798]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Ti',\n",
       "    'Ti',\n",
       "    'Ti',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.841289, 5.842067, 9.54004],\n",
       "   'angles': [90.2869, 90.0019, 119.9953],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.973,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -6.26211,\n",
       "  'epsx': 85.3399,\n",
       "  'epsy': 76.5492,\n",
       "  'epsz': 87.452,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 8.272000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0427,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43844.xml target='_blank' >JVASP-43844</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '8',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.017,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-43844.zip,https://ndownloader.figshare.com/files/24821129',\n",
       "   'OPT-Bandst,JVASP-43844.zip,https://ndownloader.figshare.com/files/23946554',\n",
       "   'DFT-SCF,JVASP-43844.zip,https://ndownloader.figshare.com/files/23376599'],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-777694',\n",
       "  'search': '-Li-O-Ti-V'},\n",
       " {'jid': 'JVASP-3177',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'MgBe2N2',\n",
       "  'formation_energy_peratom': -1.26102,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.406,\n",
       "  'atoms': {'lattice_mat': [[1.4770143147405963, -2.5582643508692033, 0.0],\n",
       "    [1.4770143147405963, 2.5582643508692033, 0.0],\n",
       "    [0.0, 0.0, 5.088481676297134]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.47701, -0.8527550388399837, 1.890722953047005],\n",
       "    [1.47701, 0.8527550388399836, 3.197757046952996],\n",
       "    [1.47701, -0.8527550388399837, 3.6769605449140403],\n",
       "    [1.47701, 0.8527550388399836, 1.4115194550859598]],\n",
       "   'elements': ['Mg', 'Be', 'Be', 'N', 'N'],\n",
       "   'abc': [2.954023, 2.954023, 5.08848],\n",
       "   'angles': [90.0, 90.0, 120.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[447.2, 68.3, 69.0, 0.0, -35.5, 0.0],\n",
       "   [68.3, 447.2, 69.0, 0.0, 35.5, 0.0],\n",
       "   [69.0, 69.0, 420.1, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 189.5, 0.0, -35.5],\n",
       "   [-35.5, 35.5, 0.0, 0.0, 160.1, 0.0],\n",
       "   [0.0, 0.0, 0.0, -35.5, 0.0, 160.1]],\n",
       "  'effective_masses_300K': {'p': [1.35, 1.35, 2.9], 'n': [0.5, 0.5, 1.55]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -4.75773,\n",
       "  'epsx': 4.4619,\n",
       "  'epsy': 4.4619,\n",
       "  'epsz': 4.8306,\n",
       "  'mepsx': 3.9141,\n",
       "  'mepsy': 3.9141,\n",
       "  'mepsz': 4.1463,\n",
       "  'modes': [-0.55,\n",
       "   -0.55,\n",
       "   -0.34,\n",
       "   320.42,\n",
       "   320.42,\n",
       "   430.12,\n",
       "   430.12,\n",
       "   433.64,\n",
       "   634.36,\n",
       "   670.99,\n",
       "   670.99,\n",
       "   695.45,\n",
       "   695.45,\n",
       "   772.46,\n",
       "   793.75],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 6.568,\n",
       "  'avg_elec_mass': 0.85,\n",
       "  'avg_hole_mass': 1.8666666666666665,\n",
       "  'icsd': '413358',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 13.67805102,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 4.78566449,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 8.89238653,\n",
       "  'max_ir_mode': 1.44,\n",
       "  'min_ir_mode': 0.22,\n",
       "  'n-Seebeck': -258.8333333333333,\n",
       "  'p-Seebeck': 301.8566666666666,\n",
       "  'n-powerfact': 2847.693333333333,\n",
       "  'p-powerfact': 1750.6000000000001,\n",
       "  'ncond': 43425.02666666667,\n",
       "  'pcond': 18801.743333333332,\n",
       "  'nkappa': 218342769999999.97,\n",
       "  'pkappa': 125867678666666.69,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Mg',\n",
       "    'a',\n",
       "    '3.235',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '3.232',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-6.468'],\n",
       "   ['Be',\n",
       "    'd',\n",
       "    '-0.889',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.894',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '1.783'],\n",
       "   ['N',\n",
       "    'd',\n",
       "    '-3.284',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-3.284',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '6.568']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-3177.xml target='_blank' >JVASP-3177</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.038,\n",
       "  'poisson': 0.15,\n",
       "  'raw_files': ['FD-ELAST,JVASP-3177.zip,https://ndownloader.figshare.com/files/22977332',\n",
       "   'DFPT,JVASP-3177.zip,https://ndownloader.figshare.com/files/22943483',\n",
       "   'OPT-LOPTICS,JVASP-3177.zip,https://ndownloader.figshare.com/files/24040073',\n",
       "   'OPT-Bandst,JVASP-3177.zip,https://ndownloader.figshare.com/files/23714090',\n",
       "   'TBMBJ,JVASP-3177.zip,https://ndownloader.figshare.com/files/23571242',\n",
       "   'DFT-SCF,JVASP-3177.zip,https://ndownloader.figshare.com/files/23153798'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 191.9,\n",
       "  'shear_modulus_gv': 175.82,\n",
       "  'mbj_bandgap': 5.5,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-11917',\n",
       "  'search': '-Be-Mg-N'},\n",
       " {'jid': 'JVASP-38492',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'K3Rh',\n",
       "  'formation_energy_peratom': 0.47737,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.84283408428751, -6.655984428186477, 0.0],\n",
       "    [3.84283408428751, 6.655984428186477, -0.0],\n",
       "    [0.0, -0.0, 5.515985131839802]],\n",
       "   'coords': [[3.842830000000001, 4.170868549164619, 4.1369925],\n",
       "    [5.5334913854727255, 1.2425557254176909, 4.1369925],\n",
       "    [2.1521686145272736, 1.24255572541769, 4.1369925],\n",
       "    [3.842830000000001, -4.17086854916462, 1.3789975],\n",
       "    [2.1521686145272736, -1.2425557254176902, 1.3789975],\n",
       "    [5.533491385472726, -1.2425557254176904, 1.3789975],\n",
       "    [3.84283, 2.2186644373199575, 1.3789975],\n",
       "    [3.84283, -2.218664437319957, 4.1369925]],\n",
       "   'elements': ['K', 'K', 'K', 'K', 'K', 'K', 'Rh', 'Rh'],\n",
       "   'abc': [7.685663, 7.685663, 5.51599],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.501,\n",
       "  'spillage': 1.073,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.43844,\n",
       "  'epsx': 47.1904,\n",
       "  'epsy': 47.1904,\n",
       "  'epsz': 31.9491,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -0.544,\n",
       "  'max_efg': 13.641,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -67.54333333333334,\n",
       "  'p-Seebeck': -68.72,\n",
       "  'n-powerfact': 981.5733333333333,\n",
       "  'p-powerfact': 973.4166666666666,\n",
       "  'ncond': 188108.12333333332,\n",
       "  'pcond': 180774.77666666664,\n",
       "  'nkappa': 314713843333333.25,\n",
       "  'pkappa': 311681253333333.4,\n",
       "  'ehull': 0.4838,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['K',\n",
       "    'h',\n",
       "    '11.612',\n",
       "    '-10.796',\n",
       "    '0.0',\n",
       "    '-10.796',\n",
       "    '-0.854',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-10.759'],\n",
       "   ['Rh',\n",
       "    'c',\n",
       "    '6.822',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '6.819',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-13.641']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38492.xml target='_blank' >JVASP-38492</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 2.592,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38492.zip,https://ndownloader.figshare.com/files/24298823',\n",
       "   'OPT-Bandst,JVASP-38492.zip,https://ndownloader.figshare.com/files/23907812',\n",
       "   'DFT-SCF,JVASP-38492.zip,https://ndownloader.figshare.com/files/23355992'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-976126',\n",
       "  'search': '-K-Rh'},\n",
       " {'jid': 'JVASP-91657',\n",
       "  'spg_number': '140',\n",
       "  'spg_symbol': 'I4/mcm',\n",
       "  'formula': 'SiPd',\n",
       "  'formation_energy_peratom': -0.26257,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-5.791143e-10, -0.0, 4.67555539587971],\n",
       "    [-4.142089488601954, 4.142089488312397, 2.3377771955904776],\n",
       "    [-4.142089488601954, -4.142089488312397, 2.3377771955904776]],\n",
       "   'coords': [[-5.074398836856614, -0.9323088368566141, 4.675557662221691],\n",
       "    [-3.2097811631433855, 0.9323088368566141, 4.6755623377783095],\n",
       "    [-3.2097811631433855, -0.9323088368566141, 2.337782337778309],\n",
       "    [-5.074398836856614, 0.9323088368566141, 7.013337662221691],\n",
       "    [-2.6673457860059595, 1.4747442139940399, 2.3377823377798417],\n",
       "    [-5.61683421399404, -1.4747442139940405, 7.013337662220158],\n",
       "    [-5.61683421399404, 1.4747442139940405, 4.675557662220158],\n",
       "    [-2.66734578600596, -1.4747442139940399, 4.6755623377798425]],\n",
       "   'elements': ['Si', 'Si', 'Si', 'Si', 'Pd', 'Pd', 'Pd', 'Pd'],\n",
       "   'abc': [4.67556, 6.307062, 6.307062],\n",
       "   'angles': [82.1032, 68.2436, 68.2436],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.45506,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1934,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91657.xml target='_blank' >JVASP-91657</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '140',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.569,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079083',\n",
       "  'search': '-Pd-Si'},\n",
       " {'jid': 'JVASP-243',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'NiS2',\n",
       "  'formation_energy_peratom': -0.12356,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.7372529806958001, 3.0091832703284997, 0.0],\n",
       "    [0.0, 0.0, 10.029769601708816],\n",
       "    [3.4745049492361177, -3.3295172e-09, 0.0]],\n",
       "   'coords': [[5.479237689190284e-14, 2.0059236091034163, 2.5074425],\n",
       "    [1.7372500000001039, 1.003192074639241, 7.522327499999999],\n",
       "    [1.737249999999987, 1.0029216777330563, 1.3928556738054385],\n",
       "    [1.737249999999987, 1.0029216777330563, 3.6220293261945598],\n",
       "    [-1.737250059153171e-06, 2.006290480395615, 6.407726398612202],\n",
       "    [-1.737250059153171e-06, 2.006290480395615, 8.636928601387797]],\n",
       "   'elements': ['Ni', 'Ni', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [3.474651, 10.02977, 3.4745],\n",
       "   'angles': [90.0, 119.9986, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[69.7, 11.8, 19.2, 0.0, 0.0, 0.0],\n",
       "   [11.8, 69.7, 19.2, 0.0, 0.0, 0.0],\n",
       "   [19.2, 19.2, 52.4, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 29.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -1.1, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, -1.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -2.25232,\n",
       "  'epsx': 57.6546,\n",
       "  'epsy': 57.6636,\n",
       "  'epsz': 57.9648,\n",
       "  'mepsx': 44.6869,\n",
       "  'mepsy': 44.7697,\n",
       "  'mepsz': 120.1824,\n",
       "  'modes': [-18.29,\n",
       "   -18.29,\n",
       "   -0.46,\n",
       "   -0.25,\n",
       "   -0.25,\n",
       "   78.73,\n",
       "   182.23,\n",
       "   182.23,\n",
       "   185.08,\n",
       "   185.08,\n",
       "   188.44,\n",
       "   189.39,\n",
       "   201.16,\n",
       "   201.16,\n",
       "   209.7,\n",
       "   209.7,\n",
       "   307.07,\n",
       "   319.3],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 116.169,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '169572',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2355,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Ni',\n",
       "    'c',\n",
       "    '-58.086',\n",
       "    '0.009',\n",
       "    '0.0',\n",
       "    '0.009',\n",
       "    '-58.083',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '116.169'],\n",
       "   ['S',\n",
       "    'f',\n",
       "    '-57.139',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-57.15',\n",
       "    '-0.007',\n",
       "    '-0.0',\n",
       "    '-0.007',\n",
       "    '114.289']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-243.xml target='_blank' >JVASP-243</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 3.89,\n",
       "  'poisson': 0.41,\n",
       "  'raw_files': ['FD-ELAST,JVASP-243.zip,https://ndownloader.figshare.com/files/22974992',\n",
       "   'OPT-LOPTICS,JVASP-243.zip,https://ndownloader.figshare.com/files/24035018',\n",
       "   'OPT-Bandst,JVASP-243.zip,https://ndownloader.figshare.com/files/23712230',\n",
       "   'TBMBJ,JVASP-243.zip,https://ndownloader.figshare.com/files/23570243',\n",
       "   'DFT-SCF,JVASP-243.zip,https://ndownloader.figshare.com/files/23125946'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 32.47,\n",
       "  'shear_modulus_gv': 14.8,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-849079',\n",
       "  'search': '-Ni-S'},\n",
       " {'jid': 'JVASP-98189',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'HfGe2',\n",
       "  'formation_energy_peratom': -0.47498,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.7828446985525614, -0.0, 0.0],\n",
       "    [0.0, 3.7056657111391305, -0.9423218449567536],\n",
       "    [-0.0, 0.0009365981955342, 7.7610799026015265]],\n",
       "   'coords': [[0.94571, 3.31454645558631, 5.2769807259821855],\n",
       "    [2.83713, 0.3920635444136905, 1.5417792740178125],\n",
       "    [0.94571, 2.0781224070136157, 0.4147765512709218],\n",
       "    [2.83713, 1.6284875929863845, 6.403983448729077],\n",
       "    [2.83713, 2.778632444464709, 3.1695133861187466],\n",
       "    [0.94571, 0.9279775555352892, 3.6492466138812496]],\n",
       "   'elements': ['Hf', 'Hf', 'Ge', 'Ge', 'Ge', 'Ge'],\n",
       "   'abc': [3.78284, 3.823605, 7.76108],\n",
       "   'angles': [104.2605, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[81.1, 94.0, 179.3, -0.0, -0.0, -0.0],\n",
       "   [94.0, 2.8, 69.4, 0.0, 0.0, -0.0],\n",
       "   [179.3, 69.4, 73.1, 0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 3.9, -0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, 31.6, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 0.0, 81.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.61892,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 50.3922,\n",
       "  'mepsy': 38.2646,\n",
       "  'mepsz': 47.2124,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '16698',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98189.xml target='_blank' >JVASP-98189</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 9.883,\n",
       "  'poisson': 0.45,\n",
       "  'raw_files': [],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 93.6,\n",
       "  'shear_modulus_gv': 11.0,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-13683',\n",
       "  'search': '-Ge-Hf'},\n",
       " {'jid': 'JVASP-18823',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'DyAl3',\n",
       "  'formation_energy_peratom': -0.31432,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.883829244397792,\n",
       "     1.104705e-09,\n",
       "     -1.6001734871941102],\n",
       "    [-0.6592859680727995, 3.8274631850599286, -1.6001734875895095],\n",
       "    [-0.0136247019449402, -0.0161723364668735, 5.480296651329037]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.61227, 1.91373, -1.60017],\n",
       "    [0.46968, 2.86251, 1.1399799999999998],\n",
       "    [2.74124, 0.94878, 1.1399799999999998]],\n",
       "   'elements': ['Dy', 'Al', 'Al', 'Al'],\n",
       "   'abc': [4.200557, 4.200554, 5.480341],\n",
       "   'angles': [112.5344, 112.5344, 90.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.142,\n",
       "  'elastic_tensor': [[125.8, 58.4, 36.8, -0.0, -0.0, 0.0],\n",
       "   [58.4, 125.8, 36.8, 0.0, 0.0, -0.0],\n",
       "   [36.8, 36.8, 115.4, 0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 77.2, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 42.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 0.0, 42.0]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.46899,\n",
       "  'epsx': 80.9617,\n",
       "  'epsy': 82.4008,\n",
       "  'epsz': 98.1759,\n",
       "  'mepsx': 91.7353,\n",
       "  'mepsy': 94.0568,\n",
       "  'mepsz': 119.3785,\n",
       "  'modes': [-38.71,\n",
       "   -0.06,\n",
       "   -0.06,\n",
       "   0.04,\n",
       "   62.81,\n",
       "   63.76,\n",
       "   113.03,\n",
       "   138.64,\n",
       "   163.15,\n",
       "   194.25,\n",
       "   196.3,\n",
       "   197.47,\n",
       "   206.57,\n",
       "   217.52,\n",
       "   231.74,\n",
       "   258.37,\n",
       "   261.3],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 17.978,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '57738',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 6.966666666666668,\n",
       "  'p-Seebeck': 6.953333333333334,\n",
       "  'n-powerfact': 583.34,\n",
       "  'p-powerfact': 573.3633333333333,\n",
       "  'ncond': 6078346.966666666,\n",
       "  'pcond': 6101376.100000001,\n",
       "  'nkappa': 8903665666666668.0,\n",
       "  'pkappa': 8932294933333335.0,\n",
       "  'ehull': 0.1489,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Al',\n",
       "    'b',\n",
       "    '-10.166',\n",
       "    '6.83',\n",
       "    '13.966',\n",
       "    '6.83',\n",
       "    '-7.813',\n",
       "    '16.578',\n",
       "    '13.966',\n",
       "    '16.578',\n",
       "    '17.978'],\n",
       "   ['Al',\n",
       "    'd',\n",
       "    '4.256',\n",
       "    '-2.859',\n",
       "    '-5.847',\n",
       "    '-2.859',\n",
       "    '3.271',\n",
       "    '-6.94',\n",
       "    '-5.847',\n",
       "    '-6.94',\n",
       "    '-7.526'],\n",
       "   ['Dy',\n",
       "    'a',\n",
       "    '2.594',\n",
       "    '-1.742',\n",
       "    '-3.561',\n",
       "    '-1.742',\n",
       "    '1.988',\n",
       "    '-4.228',\n",
       "    '-3.561',\n",
       "    '-4.228',\n",
       "    '-4.581']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-18823.xml target='_blank' >JVASP-18823</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.974,\n",
       "  'poisson': 0.23,\n",
       "  'raw_files': ['FD-ELAST,JVASP-18823.zip,https://ndownloader.figshare.com/files/23068586',\n",
       "   'FD-ELAST,JVASP-18823.zip,https://ndownloader.figshare.com/files/23037542',\n",
       "   'OPT-LOPTICS,JVASP-18823.zip,https://ndownloader.figshare.com/files/24261077',\n",
       "   'OPT-Bandst,JVASP-18823.zip,https://ndownloader.figshare.com/files/23832422',\n",
       "   'TBMBJ,JVASP-18823.zip,https://ndownloader.figshare.com/files/23619017',\n",
       "   'DFT-SCF,JVASP-18823.zip,https://ndownloader.figshare.com/files/23265707'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 70.11,\n",
       "  'shear_modulus_gv': 47.91,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-31178',\n",
       "  'search': '-Al-Dy'},\n",
       " {'jid': 'JVASP-87913',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'EuSnP',\n",
       "  'formation_energy_peratom': -0.90073,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.103822091255093, -0.0, -0.0],\n",
       "    [-0.0, 4.103822091255093, -0.0],\n",
       "    [0.0, -1e-16, 9.028873902453208]],\n",
       "   'coords': [[3.077865, 3.077865, 1.4873937483389554],\n",
       "    [1.025955, 1.025955, 7.5414762516610425],\n",
       "    [1.025955, 1.025955, 4.023459868343908],\n",
       "    [3.077865, 3.077865, 5.005410131656091],\n",
       "    [3.077865, 3.077865, 7.698605889274368],\n",
       "    [1.025955, 1.025955, 1.3302731395956078]],\n",
       "   'elements': ['Eu', 'Eu', 'Sn', 'Sn', 'P', 'P'],\n",
       "   'abc': [4.10382, 4.10382, 9.02887],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 130,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -3.07885,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '95081',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8686,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87913.xml target='_blank' >JVASP-87913</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.588,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-87913.zip,https://ndownloader.figshare.com/files/24012122',\n",
       "   'DFT-SCF,JVASP-87913.zip,https://ndownloader.figshare.com/files/23569319'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19794',\n",
       "  'search': '-Eu-P-Sn'},\n",
       " {'jid': 'JVASP-90237',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'LuSnRh',\n",
       "  'formation_energy_peratom': -0.90329,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -3.688901544857347],\n",
       "    [-3.775878150617948, -6.540014356086898, 0.0],\n",
       "    [-3.775887288244932, 6.540020070528836, 0.0]],\n",
       "   'coords': [[-2.2611533266661197, -3.91642885047451, -1.84445],\n",
       "    [-3.029310316315035, 6.29444511737913e-05, -1.84445],\n",
       "    [-6.037061798589439, -2.6234183526464516, -1.84445],\n",
       "    [-1.0110183080731967, -1.75113346954398, 0.0],\n",
       "    [-5.529579447006372, 7.573988317428715e-05, 0.0],\n",
       "    [-4.78691736392074, -4.7887086498092, 0.0],\n",
       "    [-3.7758578863800163, 2.1800847451550065, 0.0],\n",
       "    [-3.775836768101151, -2.179944243008058, 0.0],\n",
       "    [-3.775833421067954, -6.539929322997191, -1.84445]],\n",
       "   'elements': ['Lu', 'Lu', 'Lu', 'Sn', 'Sn', 'Sn', 'Rh', 'Rh', 'Rh'],\n",
       "   'abc': [3.6889, 7.551755, 7.551768],\n",
       "   'angles': [119.9999, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -2.96653,\n",
       "  'epsx': 88.6788,\n",
       "  'epsy': 88.6787,\n",
       "  'epsz': 81.0869,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90237.xml target='_blank' >JVASP-90237</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 10.844,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079148',\n",
       "  'search': '-Lu-Rh-Sn'},\n",
       " {'jid': 'JVASP-89041',\n",
       "  'spg_number': '142',\n",
       "  'spg_symbol': 'I4_1/acd',\n",
       "  'formula': 'BaMg2V2O8',\n",
       "  'formation_energy_peratom': -2.93154,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.406,\n",
       "  'atoms': {'lattice_mat': [[7.664693579592786,\n",
       "     7.47302432523e-05,\n",
       "     3.6946159595982877],\n",
       "    [3.8324007505756743, 8.837260508772555, 1.8473744703805852],\n",
       "    [-0.0047863284379907, 7.427688015e-05, 9.80801838904225]],\n",
       "   'coords': [[3.828778356927796, 2.2093932977820563, 9.203357711756961],\n",
       "    [3.8311718015410587, 6.6279605519932705, 4.299352332503267],\n",
       "    [7.6635216430722, 6.6280067022179425, 6.146652288243037],\n",
       "    [7.661128198458945, 2.2094394480067305, 11.050657667496735],\n",
       "    [8.294007270058758, 2.2093711787280883, 4.838527073050955],\n",
       "    [3.1982927299412407, 6.628028821271914, 10.511482926949048],\n",
       "    [5.744947174788973, 5.175890159801241, 10.126991630333604],\n",
       "    [9.577319752740607, 8.080182446362972, 11.974357458133326],\n",
       "    [8.29164832116851, 6.628023917295752, 9.742582178107098],\n",
       "    [5.747352825211029, 3.6615098401987574, 5.223018369666395],\n",
       "    [3.2006516788314876, 2.2093760827042463, 5.607427821892902],\n",
       "    [1.9149802472593918, 0.7572175536370255, 3.375652541866674],\n",
       "    [6.0582577638502615, 0.7189465172374906, 7.027417910524404],\n",
       "    [3.5202252088360666, 3.6997607834158264, 2.49492204138952],\n",
       "    [5.436388173158769, 0.7189452821798121, 3.418534525193375],\n",
       "    [3.517837598277718, 5.1375509278389915, 7.39894146388467],\n",
       "    [5.434042236149737, 8.118453482762508, 8.322592089475599],\n",
       "    [7.972074791163933, 5.1376392165841755, 12.855087958610481],\n",
       "    [7.974462401722282, 3.699849072161012, 7.951068536115331],\n",
       "    [6.055911826841231, 8.118454717820185, 11.931475474806623],\n",
       "    [10.148369296203738, 6.482204919467612, 10.638311595548819],\n",
       "    [7.541046054065596, 3.660846185281287, 6.249531801069775],\n",
       "    [5.057945053669793, 2.063525941975994, 6.501958515498267],\n",
       "    [2.486045074185596, 2.3552107365962844, 2.039668733251659],\n",
       "    [3.8353107938864244, 0.7578937436776325, 4.139417283045133],\n",
       "    [5.055605871231016, 6.7738841695666805, 11.406010228933328],\n",
       "    [4.921335253191771, 5.173104408578184, 6.405356459066555],\n",
       "    [3.9512539459344045, 5.176553814718714, 9.100478198930222],\n",
       "    [6.157733386011219, 8.08286178923736, 3.8402974783356014],\n",
       "    [2.3364804780474997, 0.785598992846413, 6.868895662898045],\n",
       "    [8.737743101625977, 3.6331949489367306, 13.18471571332583],\n",
       "    [1.4886963417532466, 0.7856409202923332, 9.690439727067353],\n",
       "    [6.573379960531967, 5.173098529813104, 4.0406569539815],\n",
       "    [5.336993706875898, 8.082901188330625, 6.605757381010873],\n",
       "    [2.7521487682927237, 3.63313151655067, 7.069298557323323],\n",
       "    [6.570964746808226, 3.664295591421819, 8.944653540933443],\n",
       "    [5.334566613988777, 0.7545382107626425, 11.5097125216644],\n",
       "    [9.155819521952496, 8.051801007153589, 8.481114337101953],\n",
       "    [3.832969432641906, 8.079460269927992, 9.043472030510664],\n",
       "    [2.7545568983740227, 5.2042050510632745, 2.1652942866741705],\n",
       "    [4.9189200394680315, 3.664301470186896, 11.309353046018497],\n",
       "    [6.155306293124101, 0.7544988116693728, 8.744252618989126],\n",
       "    [8.740151231707278, 5.204268483449328, 8.280711442676678],\n",
       "    [6.436694128768987, 2.0635158304333205, 3.943999771066675],\n",
       "    [1.3439307037962627, 2.3551950805323885, 4.7116984044511785],\n",
       "    [3.9536753055013913, 3.6608074112232436, 4.196452332653221],\n",
       "    [7.659330567358095, 0.757939730072009, 6.306537969489337],\n",
       "    [7.6569892061135745, 8.07950625632237, 11.210592716954865],\n",
       "    [9.006254925814401, 6.482189263403715, 13.310341266748338],\n",
       "    [6.434354946330207, 6.773874058024008, 8.848051484501733],\n",
       "    [10.003603658246757, 8.05175907970767, 5.659570272932649],\n",
       "    [7.538624694498608, 5.176592588776757, 11.153557667346774]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [8.508683, 9.808019, 9.808021],\n",
       "   'angles': [79.1541, 64.2925, 64.2925],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.59872,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '60581,20429',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89041.xml target='_blank' >JVASP-89041</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '142',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.156,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 52,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19084',\n",
       "  'search': '-Ba-Mg-O-V'},\n",
       " {'jid': 'JVASP-46861',\n",
       "  'spg_number': '109',\n",
       "  'spg_symbol': 'I4_1md',\n",
       "  'formula': 'FeSbO4',\n",
       "  'formation_energy_peratom': -1.44871,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.675841220418326, 3.047751464416618],\n",
       "    [-0.0, 4.675841220418326, -3.047751464416618],\n",
       "    [-4.675841220418326, -0.0, -3.047751464416618]],\n",
       "   'coords': [[-2.33792, 7.0137599999999996, -1.5723208565995197],\n",
       "    [0.0, 4.675840000000002, -0.048445856599518555],\n",
       "    [-2.33792, 2.3379200000000013, -1.512673729262534],\n",
       "    [0.0, 4.675839999999998, -3.0365487292625337],\n",
       "    [-3.7849532151889584, 3.7849485393489375, -4.502287487392626],\n",
       "    [-3.785650311391633, 3.7856503113916333, -1.574593267426362],\n",
       "    [-3.2288067848110416, 6.12287321518896, -2.9784094396426126],\n",
       "    [-3.228109688608367, 1.4477303113916336, -3.0984682674263624],\n",
       "    [-1.4470332151889584, 3.2288114606510625, 0.06933751260737472],\n",
       "    [-1.447730311391634, 3.228109688608367, -3.098468267426363],\n",
       "    [-0.8908867848110413, 5.566726784811041, -1.454534439642612],\n",
       "    [-0.8901896886083664, 5.566029688608365, 1.473156732573638]],\n",
       "   'elements': ['Fe',\n",
       "    'Fe',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.581421, 5.581421, 5.581421],\n",
       "   'angles': [72.6521, 107.3479, 66.1933],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 5.77,\n",
       "  'spillage': 0.268,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 0.3177,\n",
       "  'maxdiff_bz': 0.3678,\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -4.70627,\n",
       "  'epsx': 43.5557,\n",
       "  'epsy': 43.5557,\n",
       "  'epsz': 30.2662,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 5.582000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 1.92721,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 433.88925147,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 233.0998324,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 200.78941907,\n",
       "  'max_ir_mode': 10.3,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 37.13333333333333,\n",
       "  'p-Seebeck': 41.82,\n",
       "  'n-powerfact': 237.88333333333333,\n",
       "  'p-powerfact': 295.2,\n",
       "  'ncond': 117774.14666666667,\n",
       "  'pcond': 120009.01666666668,\n",
       "  'nkappa': 275062550000000.0,\n",
       "  'pkappa': 277931979999999.9,\n",
       "  'ehull': 0.012,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-46861.xml target='_blank' >JVASP-46861</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '109',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.021,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-46861.zip,https://ndownloader.figshare.com/files/22955438',\n",
       "   'OPT-LOPTICS,JVASP-46861.zip,https://ndownloader.figshare.com/files/24822905',\n",
       "   'OPT-Bandst,JVASP-46861.zip,https://ndownloader.figshare.com/files/23940122',\n",
       "   'DFT-SCF,JVASP-46861.zip,https://ndownloader.figshare.com/files/23426573'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-765436',\n",
       "  'search': '-Fe-O-Sb'},\n",
       " {'jid': 'JVASP-88546',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'Ba3In2P4',\n",
       "  'formation_energy_peratom': -0.87915,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.083,\n",
       "  'atoms': {'lattice_mat': [[7.124778730435235,\n",
       "     -0.0178720471331288,\n",
       "     0.0035241624865561],\n",
       "    [-0.0037306939218898, 8.664303918240714, 2.19613314007445],\n",
       "    [-0.0288094792540953, -0.0038316033966924, 8.938251110295825]],\n",
       "   'coords': [[3.2149186677460713, 2.1658484444911044, 9.439651799684905],\n",
       "    [3.87732133225393, 6.476751555508899, 1.698248200315096],\n",
       "    [6.795938266088636, 8.595660664316124, 4.433318196367314],\n",
       "    [5.324833057895352, 3.459025609539349, 6.237036997623698],\n",
       "    [1.7674069421046483, 5.183574390460649, 4.900863002376299],\n",
       "    [0.2963017339113641, 0.04693933568387502, 6.704581803632686],\n",
       "    [4.1485959402933945, 7.14488400681459, 7.009275105603502],\n",
       "    [6.5121814870841, 3.6134400861338243, 2.477804232149824],\n",
       "    [2.9436440885166064, 1.4977159970154106, 4.128615956146519],\n",
       "    [0.5800585166459001, 5.029151249566199, 8.660093571720182],\n",
       "    [6.9028007615202505, 2.482021426849071, 9.052378085219013],\n",
       "    [0.18943923847974947, 6.16057857315093, 2.0855219147809843],\n",
       "    [3.356775906595484, 8.147065077761944, 4.651265138563718],\n",
       "    [4.025107266676631, 3.710047419912438, 3.2342229337209956],\n",
       "    [6.633871253626609, 6.426549768228781, 6.736448003550528],\n",
       "    [3.0671327333233678, 4.932552580087562, 7.903677066279004],\n",
       "    [3.735464093404517, 0.49553492223805423, 6.48663486143628],\n",
       "    [0.45836874637339287, 2.2160502317712214, 4.401451996449473]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'In',\n",
       "    'In',\n",
       "    'In',\n",
       "    'In',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P'],\n",
       "   'abc': [7.124803, 8.938294, 8.938297],\n",
       "   'angles': [75.8014, 90.1563, 90.1563],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -2.38609,\n",
       "  'epsx': 10.5372,\n",
       "  'epsy': 11.5563,\n",
       "  'epsz': 11.2399,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '402812',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88546.xml target='_blank' >JVASP-88546</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.607,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19913',\n",
       "  'search': '-Ba-In-P'},\n",
       " {'jid': 'JVASP-3117',\n",
       "  'spg_number': '122',\n",
       "  'spg_symbol': 'I-42d',\n",
       "  'formula': 'NaPN2',\n",
       "  'formation_energy_peratom': -0.73127,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.866,\n",
       "  'atoms': {'lattice_mat': [[4.315190572920005,\n",
       "     -0.0108832941562114,\n",
       "     -2.473933073317294],\n",
       "    [-2.8641080616471624, 4.066637216869335, -0.0261826240151404],\n",
       "    [-0.0076657263239774, 0.0108832957788702, 4.974048772042212]],\n",
       "   'coords': [[-1.43589, 2.03876, 2.473935],\n",
       "    [1.435815, 1.0193799999999997, 2.4870275],\n",
       "    [0.007595000000000035, 3.0472599999999996, -0.01308750000000014],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.18454507927088615, 3.551509999999915, -1.572800747184934],\n",
       "    [3.7731374484323363, 0.003261143186197596, 0.9404055175626237],\n",
       "    [0.5485899207291142, 1.5236300000000853, 0.3096582471849333],\n",
       "    [-1.6117824484323366, 3.0439988568138023, 0.2965669824373759]],\n",
       "   'elements': ['Na', 'Na', 'P', 'P', 'N', 'N', 'N', 'N'],\n",
       "   'abc': [4.974064, 4.97407, 4.974068],\n",
       "   'angles': [90.1482, 119.9145, 119.9144],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[296.7, 42.8, 102.1, -0.0, -0.0, -0.0],\n",
       "   [42.8, 296.7, 102.1, -0.0, -0.0, -0.1],\n",
       "   [102.1, 102.1, 167.3, -0.0, -0.0, -0.1],\n",
       "   [-0.0, -0.0, -0.0, 67.3, -0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 119.6, 0.0],\n",
       "   [-0.0, -0.1, -0.1, -0.0, 0.0, 120.3]],\n",
       "  'effective_masses_300K': {'p': [2.08, 2.01, 1.95], 'n': [1.15, 1.02, 0.92]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.91726,\n",
       "  'epsx': 4.0825,\n",
       "  'epsy': 4.0601,\n",
       "  'epsz': 4.039,\n",
       "  'mepsx': 3.1776,\n",
       "  'mepsy': 3.161,\n",
       "  'mepsz': 3.1487,\n",
       "  'modes': [-0.16,\n",
       "   -0.13,\n",
       "   -0.08,\n",
       "   91.83,\n",
       "   91.96,\n",
       "   147.45,\n",
       "   147.46,\n",
       "   154.72,\n",
       "   182.19,\n",
       "   233.74,\n",
       "   233.75,\n",
       "   244.22,\n",
       "   244.22,\n",
       "   248.58,\n",
       "   248.62,\n",
       "   266.84,\n",
       "   266.85,\n",
       "   312.19,\n",
       "   312.2,\n",
       "   367.4,\n",
       "   367.43,\n",
       "   421.3,\n",
       "   421.45,\n",
       "   445.01,\n",
       "   452.81,\n",
       "   452.82,\n",
       "   484.17,\n",
       "   510.54,\n",
       "   510.61,\n",
       "   515.08,\n",
       "   552.67,\n",
       "   552.71,\n",
       "   599.66,\n",
       "   641.45,\n",
       "   641.49,\n",
       "   693.09,\n",
       "   737.02,\n",
       "   737.02,\n",
       "   805.25,\n",
       "   805.25,\n",
       "   969.43,\n",
       "   984.32,\n",
       "   984.36,\n",
       "   998.08,\n",
       "   998.12,\n",
       "   1069.77,\n",
       "   1105.93,\n",
       "   1105.97],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 30.767,\n",
       "  'avg_elec_mass': 1.03,\n",
       "  'avg_hole_mass': 2.013333333333333,\n",
       "  'icsd': '411818',\n",
       "  'dfpt_piezo_max_eij': 0.44767,\n",
       "  'dfpt_piezo_max_dij': 6.6518573551263005,\n",
       "  'dfpt_piezo_max_dielectric': 12.456823140000001,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.98455739,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 8.53130271,\n",
       "  'max_ir_mode': 3.91,\n",
       "  'min_ir_mode': 0.01,\n",
       "  'n-Seebeck': -192.04,\n",
       "  'p-Seebeck': 454.3066666666667,\n",
       "  'n-powerfact': 1033.4833333333333,\n",
       "  'p-powerfact': 1815.3833333333332,\n",
       "  'ncond': 27723.146666666667,\n",
       "  'pcond': 8811.943333333335,\n",
       "  'nkappa': 94122056333333.33,\n",
       "  'pkappa': 114196253333333.33,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['N',\n",
       "    'd',\n",
       "    '-7.734',\n",
       "    '16.33',\n",
       "    '-30.767',\n",
       "    '16.33',\n",
       "    '-19.684',\n",
       "    '-28.136',\n",
       "    '-30.767',\n",
       "    '-28.136',\n",
       "    '27.418'],\n",
       "   ['Na',\n",
       "    'b',\n",
       "    '-4.226',\n",
       "    '-6.034',\n",
       "    '-7.321',\n",
       "    '-6.034',\n",
       "    '0.089',\n",
       "    '10.396',\n",
       "    '-7.321',\n",
       "    '10.396',\n",
       "    '4.137'],\n",
       "   ['P',\n",
       "    'a',\n",
       "    '-0.868',\n",
       "    '-1.24',\n",
       "    '-1.504',\n",
       "    '-1.24',\n",
       "    '0.018',\n",
       "    '2.136',\n",
       "    '-1.504',\n",
       "    '2.136',\n",
       "    '0.85']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-3117.xml target='_blank' >JVASP-3117</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '122',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 3.125,\n",
       "  'poisson': 0.24,\n",
       "  'raw_files': ['FD-ELAST,JVASP-3117.zip,https://ndownloader.figshare.com/files/22977260',\n",
       "   'DFPT,JVASP-3117.zip,https://ndownloader.figshare.com/files/22943441',\n",
       "   'OPT-LOPTICS,JVASP-3117.zip,https://ndownloader.figshare.com/files/24039956',\n",
       "   'OPT-Bandst,JVASP-3117.zip,https://ndownloader.figshare.com/files/23713955',\n",
       "   'TBMBJ,JVASP-3117.zip,https://ndownloader.figshare.com/files/23571176',\n",
       "   'DFT-SCF,JVASP-3117.zip,https://ndownloader.figshare.com/files/23153750'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 139.41,\n",
       "  'shear_modulus_gv': 95.69,\n",
       "  'mbj_bandgap': 6.471,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-10572',\n",
       "  'search': '-N-Na-P'},\n",
       " {'jid': 'JVASP-65030',\n",
       "  'spg_number': '99',\n",
       "  'spg_symbol': 'P4mm',\n",
       "  'formula': 'Be2CuIr',\n",
       "  'formation_energy_peratom': -0.21441,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.8558365485714723, 0.0, 0.0],\n",
       "    [0.0, 2.8558365485714723, 0.0],\n",
       "    [0.0, 0.0, 5.280693837407389]],\n",
       "   'coords': [[0.0, 0.0, 0.03664743177479771],\n",
       "    [1.42792, 1.42792, 1.261260118471651],\n",
       "    [0.0, 0.0, 2.429688459191669],\n",
       "    [1.42792, 1.42792, 4.193438990561883]],\n",
       "   'elements': ['Be', 'Be', 'Cu', 'Ir'],\n",
       "   'abc': [2.85584, 2.85584, 5.28069],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[250.9, 118.0, 139.2, 0.0, 0.0, -0.0],\n",
       "   [118.0, 250.9, 139.2, 0.0, 0.0, -0.0],\n",
       "   [139.2, 139.2, 251.8, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 109.1, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 109.1, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 0.0, 109.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -2.83625,\n",
       "  'epsx': 45.7075,\n",
       "  'epsy': 45.7075,\n",
       "  'epsz': 42.6235,\n",
       "  'mepsx': 59.9013,\n",
       "  'mepsy': 59.9013,\n",
       "  'mepsz': 45.1122,\n",
       "  'modes': [-0.38, -0.22, 146.87, 212.5, 355.16, 428.37, 498.47, 506.29],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 146.219,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1804,\n",
       "  'Tc_supercon': 2.9120938427895933,\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Be',\n",
       "    'a',\n",
       "    '-0.481',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.481',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.963'],\n",
       "   ['Be',\n",
       "    'b',\n",
       "    '1.98',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '1.98',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-3.961'],\n",
       "   ['Cu',\n",
       "    'a',\n",
       "    '2.922',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '2.922',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-5.844'],\n",
       "   ['Ir',\n",
       "    'b',\n",
       "    '-73.109',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-73.109',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '146.219']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65030.xml target='_blank' >JVASP-65030</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '99',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 10.556,\n",
       "  'poisson': 0.29,\n",
       "  'raw_files': ['FD-ELAST,JVASP-65030.zip,https://ndownloader.figshare.com/files/23079350',\n",
       "   'OPT-LOPTICS,JVASP-65030.zip,https://ndownloader.figshare.com/files/24890606',\n",
       "   'OPT-Bandst,JVASP-65030.zip,https://ndownloader.figshare.com/files/23976491',\n",
       "   'TBMBJ,JVASP-65030.zip,https://ndownloader.figshare.com/files/23686931',\n",
       "   'DFT-SCF,JVASP-65030.zip,https://ndownloader.figshare.com/files/23489729'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 171.82,\n",
       "  'shear_modulus_gv': 89.27,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-0f5e30a5732fd5e8',\n",
       "  'search': '-Be-Cu-Ir'},\n",
       " {'jid': 'JVASP-90118',\n",
       "  'spg_number': '215',\n",
       "  'spg_symbol': 'P-43m',\n",
       "  'formula': 'Ni5O4',\n",
       "  'formation_energy_peratom': -0.24324,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.539502290738557, -0.0, -0.0],\n",
       "    [0.0, 4.539502290738557, 0.0],\n",
       "    [-0.0, -0.0, 4.539502290738557]],\n",
       "   'coords': [[4.341577040347007, 4.341577040347007, 4.341577040347007],\n",
       "    [2.4676729596529943, 2.4676729596529943, 4.341577040347007],\n",
       "    [2.4676729596529943, 4.341577040347007, 2.4676729596529943],\n",
       "    [4.341577040347007, 2.4676729596529943, 2.4676729596529943],\n",
       "    [1.134875, 1.134875, 1.134875],\n",
       "    [2.3243278770621862, 2.3243233375621974, 2.3243278770621862],\n",
       "    [4.484922122937815, 4.484922122937815, 2.3243278770621862],\n",
       "    [4.484922122937815, 2.3243278770621862, 4.484922122937815],\n",
       "    [2.324332416562207, 4.484922122937815, 4.484922122937815]],\n",
       "   'elements': ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [4.5395, 4.5395, 4.5395],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.745,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -2.43567,\n",
       "  'epsx': 301.269,\n",
       "  'epsy': 301.269,\n",
       "  'epsz': 301.269,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.563000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.4344,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90118.xml target='_blank' >JVASP-90118</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '215',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.345,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1094094',\n",
       "  'search': '-Ni-O'},\n",
       " {'jid': 'JVASP-36852',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'MnAgO2',\n",
       "  'formation_energy_peratom': -1.21128,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.522252628709537, -2.636618521695749, -0.0],\n",
       "    [1.522252628709537, 2.636618521695749, -0.0],\n",
       "    [0.0, 0.0, 12.458741303898288]],\n",
       "   'coords': [[0.0, 0.0, 6.22937],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.52225, -0.8788750910799831, 9.344055],\n",
       "    [1.52225, 0.8788750910799832, 3.114685],\n",
       "    [1.52225, -0.8788750910799831, 11.457720386070127],\n",
       "    [1.52225, 0.8788750910799832, 1.0010196139298717],\n",
       "    [1.52225, 0.8788750910799832, 5.228350386070129],\n",
       "    [1.52225, -0.8788750910799831, 7.230389613929873]],\n",
       "   'elements': ['Mn', 'Mn', 'Ag', 'Ag', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [3.044505, 3.044505, 12.45874],\n",
       "   'angles': [90.0, 90.0, 120.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.927,\n",
       "  'spillage': 0.015,\n",
       "  'elastic_tensor': [[132.8, 77.7, 104.8, -0.0, -0.0, 0.0],\n",
       "   [77.7, 132.8, 104.8, 0.0, -0.0, -0.0],\n",
       "   [104.8, 104.8, 294.1, 0.0, -0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 27.5, -0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, -0.0, 22.5, -0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -0.0, 22.5]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 0.3896,\n",
       "  'maxdiff_bz': 0.5483,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.13515,\n",
       "  'epsx': 90.5713,\n",
       "  'epsy': 90.5712,\n",
       "  'epsz': 45.6647,\n",
       "  'mepsx': 123.7698,\n",
       "  'mepsy': 114.0471,\n",
       "  'mepsz': 125.3255,\n",
       "  'modes': [-0.07,\n",
       "   -0.06,\n",
       "   -0.06,\n",
       "   39.7,\n",
       "   39.7,\n",
       "   58.31,\n",
       "   58.31,\n",
       "   86.14,\n",
       "   86.14,\n",
       "   157.3,\n",
       "   190.83,\n",
       "   263.4,\n",
       "   300.19,\n",
       "   300.19,\n",
       "   312.9,\n",
       "   312.9,\n",
       "   343.56,\n",
       "   343.56,\n",
       "   351.67,\n",
       "   351.67,\n",
       "   437.03,\n",
       "   500.7,\n",
       "   501.52,\n",
       "   524.91],\n",
       "  'magmom_outcar': 7.558,\n",
       "  'max_efg': 127.294,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -2.8166666666666664,\n",
       "  'p-Seebeck': -1.6466666666666672,\n",
       "  'n-powerfact': 106.05,\n",
       "  'p-powerfact': 109.08,\n",
       "  'ncond': 705862.2899999999,\n",
       "  'pcond': 705056.6900000001,\n",
       "  'nkappa': 1219933450000000.0,\n",
       "  'pkappa': 1228464816666666.5,\n",
       "  'ehull': 0.1424,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Mn',\n",
       "    'a',\n",
       "    '-12.806',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-12.798',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '25.603'],\n",
       "   ['Ag',\n",
       "    'c',\n",
       "    '63.647',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '63.648',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-127.294'],\n",
       "   ['O',\n",
       "    'f',\n",
       "    '-9.296',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-9.294',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '18.591']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-36852.xml target='_blank' >JVASP-36852</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 6.469,\n",
       "  'poisson': 0.38,\n",
       "  'raw_files': ['FD-ELAST,JVASP-36852.zip,https://ndownloader.figshare.com/files/23037545',\n",
       "   'OPT-LOPTICS,JVASP-36852.zip,https://ndownloader.figshare.com/files/24288401',\n",
       "   'OPT-Bandst,JVASP-36852.zip,https://ndownloader.figshare.com/files/23883500',\n",
       "   'TBMBJ,JVASP-36852.zip,https://ndownloader.figshare.com/files/23640149',\n",
       "   'DFT-SCF,JVASP-36852.zip,https://ndownloader.figshare.com/files/23351966'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 126.03,\n",
       "  'shear_modulus_gv': 32.66,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-997162',\n",
       "  'search': '-Ag-Mn-O'},\n",
       " {'jid': 'JVASP-86375',\n",
       "  'spg_number': '191',\n",
       "  'spg_symbol': 'P6/mmm',\n",
       "  'formula': 'LaCu5',\n",
       "  'formation_energy_peratom': -0.18224,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.212219797833991, -4.608032e-09, -0.0],\n",
       "    [-2.606110406881741, 4.513915351212528, 0.0],\n",
       "    [-0.0, -0.0, 4.10777701427014]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [-1.303055, 2.25696, 2.05389],\n",
       "    [-2.6061099748496493e-06, 3.0092815046399854, 0.0],\n",
       "    [2.606112606109975, 1.5046384953600145, 0.0],\n",
       "    [2.60611, 0.0, 2.05389],\n",
       "    [1.303055, 2.25696, 2.05389]],\n",
       "   'elements': ['La', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'],\n",
       "   'abc': [5.21222, 5.212224, 4.10778],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -0.13174,\n",
       "  'epsx': 173.2921,\n",
       "  'epsy': 173.2921,\n",
       "  'epsz': 148.9585,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 100.002,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '628226,601957,108386,628208,628212,103031,158265,628218,628222,628223',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['La',\n",
       "    'a',\n",
       "    '-50.001',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-50.001',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '100.002'],\n",
       "   ['Cu',\n",
       "    'g',\n",
       "    '46.121',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-29.92',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-16.201'],\n",
       "   ['Cu',\n",
       "    'c',\n",
       "    '15.326',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '15.324',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-30.65']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86375.xml target='_blank' >JVASP-86375</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '191',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 7.846,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86375.zip,https://ndownloader.figshare.com/files/25259678',\n",
       "   'OPT-Bandst,JVASP-86375.zip,https://ndownloader.figshare.com/files/24008078',\n",
       "   'DFT-SCF,JVASP-86375.zip,https://ndownloader.figshare.com/files/23567351'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-2613',\n",
       "  'search': '-Cu-La'},\n",
       " {'jid': 'JVASP-64014',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ZnPd',\n",
       "  'formation_energy_peratom': 0.54109,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.910052114393519, 4.910052114393519],\n",
       "    [4.910052114393519, 0.0, 4.910052114393519],\n",
       "    [4.910052114393519, 4.910052114393519, -0.0]],\n",
       "   'coords': [[6.132802723589258, 3.687297276410775, 3.687297276410775],\n",
       "    [6.132802723589258, 6.132802723589258, 6.132802723589258],\n",
       "    [3.687297276410775, 6.132802723589258, 3.687297276410775],\n",
       "    [3.687297276410775, 3.687297276410775, 6.132802723589258],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.455025, 2.455025, 2.455025]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Zn', 'Pd'],\n",
       "   'abc': [6.943859, 6.943859, 6.943859],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.73855,\n",
       "  'epsx': 181.0055,\n",
       "  'epsy': 181.0055,\n",
       "  'epsz': 181.0055,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8781,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64014.xml target='_blank' >JVASP-64014</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.058,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64014.zip,https://ndownloader.figshare.com/files/24865586',\n",
       "   'OPT-Bandst,JVASP-64014.zip,https://ndownloader.figshare.com/files/23976773',\n",
       "   'DFT-SCF,JVASP-64014.zip,https://ndownloader.figshare.com/files/23471960'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-844ecf4f30764eff',\n",
       "  'search': '-Ba-Pd-Zn'},\n",
       " {'jid': 'JVASP-97389',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'AlFePO5',\n",
       "  'formation_energy_peratom': -2.3258,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.002,\n",
       "  'atoms': {'lattice_mat': [[5.4806740361592965,\n",
       "     0.0062168222117618,\n",
       "     7.3057945811e-06],\n",
       "    [-1.0557064920243613, 7.10045081754324, -1.44965165777e-05],\n",
       "    [1.6617462179e-05, -1.75902203179e-05, 10.477459553290807]],\n",
       "   'coords': [[2.614084278265907, 2.5601560820610096, 1.8293227849121219],\n",
       "    [4.551233320614817, 4.549612374611466, 7.06805796672107],\n",
       "    [-0.12625332063481917, 2.557037625408535, 3.4093915558189485],\n",
       "    [1.810906683074104, 4.546493930378988, 8.648137215107957],\n",
       "    [0.5430094064022588, 0.12018201152334768, 1.4879991407559774],\n",
       "    [3.881969537887737, 6.986475088926685, 8.989460859234018],\n",
       "    [3.2833416834906517, 0.12328693465189847, 3.750739428434125],\n",
       "    [1.1416383165093482, 6.983363065348103, 6.726720571565872],\n",
       "    [2.1862628574258274, 1.5775666695920845, 9.449118368374124],\n",
       "    [2.2387116619041887, 5.529083324187914, 1.0283416316158758],\n",
       "    [4.9266079072157485, 1.5806737359860357, 6.267078088800369],\n",
       "    [-0.5016279072157499, 5.525976264013962, 4.210381911199634],\n",
       "    [2.6666103760826108, 4.318772794635482, 1.877870066795806],\n",
       "    [1.7583641432473673, 2.7878771991445146, 8.599589933194197],\n",
       "    [4.4987039088276175, 2.7909834047842046, 7.116598790589368],\n",
       "    [-0.07372938949764164, 4.315666588995796, 3.360861209400633],\n",
       "    [3.6651703231059396, 0.8404069325251032, 5.742867703484819],\n",
       "    [0.6558716842925295, 5.168000858633625, 7.491515683699266],\n",
       "    [1.0287723331100649, 1.9355427055287482, 2.252801247995992],\n",
       "    [0.2892217700211901, 2.0469212824948375, 5.058424505196022],\n",
       "    [1.3954307358600624, 5.0566029545077225, 10.297151750269098],\n",
       "    [4.135758229978807, 5.059728717505161, 5.419035494803976],\n",
       "    [3.0295492641399355, 2.0500470454922763, 0.18030824973089046],\n",
       "    [1.3887138839867177, 6.4922734854826745, 1.894983508908472],\n",
       "    [0.2959361902515026, 0.6112724029862738, 7.133702478063192],\n",
       "    [3.0362661160132816, 0.6143765145173224, 8.58247649109153],\n",
       "    [4.129049290418482, 6.4953776032337265, 3.3437575219468],\n",
       "    [0.9248279750157778, 0.8372952424601728, 9.973327436992111],\n",
       "    [0.7598096768940636, 6.266243067474901, 4.734592296515184],\n",
       "    [3.5001465443142328, 6.269354751319825, 0.5041325629978937],\n",
       "    [3.396218628229944, 5.171107306911253, 8.224658752024007],\n",
       "    [3.769102835037484, 1.9386491351463748, 2.985944316290732]],\n",
       "   'elements': ['Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.480674, 7.178504, 10.47746],\n",
       "   'angles': [90.0002, 89.9998, 98.3919],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.67805,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 15.279,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '74760',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0605,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97389.xml target='_blank' >JVASP-97389</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.157,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 32,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-505180',\n",
       "  'search': '-Al-Fe-O-P'},\n",
       " {'jid': 'JVASP-91567',\n",
       "  'spg_number': '122',\n",
       "  'spg_symbol': 'I-42d',\n",
       "  'formula': 'SiHgP2',\n",
       "  'formation_energy_peratom': 0.02326,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.934,\n",
       "  'atoms': {'lattice_mat': [[5.708803978494967, 0.0, 0.0],\n",
       "    [-0.0, 5.708803978494967, -0.0],\n",
       "    [-2.8544019892474837, -2.8544019892474837, 5.3415140163270864]],\n",
       "   'coords': [[2.8544, 0.0, 2.670755],\n",
       "    [2.8544, 2.8544, 0.0],\n",
       "    [0.0, 2.8544, 2.670755],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-1.4272, 1.1749778104817223, 4.0061325000000005],\n",
       "    [1.4272, -1.1749778104817228, 4.0061325000000005],\n",
       "    [1.6794221895182773, 1.4272, 1.3353775],\n",
       "    [4.029377810481723, 4.281600000000001, 1.3353775]],\n",
       "   'elements': ['Si', 'Si', 'Hg', 'Hg', 'P', 'P', 'P', 'P'],\n",
       "   'abc': [5.7088, 5.7088, 6.695291],\n",
       "   'angles': [115.2348, 115.2348, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 28.55,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[112.9, 54.5, 59.8, 0.0, -0.0, -0.0],\n",
       "   [54.5, 112.9, 59.8, 0.0, -0.0, 0.0],\n",
       "   [59.8, 59.8, 104.9, -0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, 52.0, -0.0, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 53.3, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 0.0, 53.3]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.43818,\n",
       "  'epsx': 14.8455,\n",
       "  'epsy': 14.8455,\n",
       "  'epsz': 14.2995,\n",
       "  'mepsx': 10.9297,\n",
       "  'mepsy': 10.9297,\n",
       "  'mepsz': 10.2872,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1224,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91567.xml target='_blank' >JVASP-91567</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '122',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.544,\n",
       "  'poisson': 0.28,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 75.43,\n",
       "  'shear_modulus_gv': 42.16,\n",
       "  'mbj_bandgap': 1.74,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079714',\n",
       "  'search': '-Hg-P-Si'},\n",
       " {'jid': 'JVASP-64331',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MgTe',\n",
       "  'formation_energy_peratom': 0.03707,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.124075609566347, 5.124075609566347],\n",
       "    [5.124075609566347, -0.0, 5.124075609566347],\n",
       "    [5.124075609566347, 5.124075609566347, 0.0]],\n",
       "   'coords': [[6.417894762722138, 3.830270361357812, 3.830270361357812],\n",
       "    [6.417894762722138, 6.417894762722138, 6.417894762722138],\n",
       "    [3.830270361357812, 6.417894762722138, 3.830270361357812],\n",
       "    [3.830270361357812, 3.830270361357812, 6.417894762722138],\n",
       "    [2.56204, 2.56204, 2.56204],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'Te'],\n",
       "   'abc': [7.246543, 7.246543, 7.246543],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[12.0, 13.0, 13.0, 0.0, -0.0, -0.0],\n",
       "   [13.0, 12.0, 13.0, -0.0, 0.0, 0.0],\n",
       "   [13.0, 13.0, 12.0, -0.0, -0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, 1.6, -0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 1.6, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 0.0, 1.6]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.24018,\n",
       "  'epsx': 126.0331,\n",
       "  'epsy': 126.0331,\n",
       "  'epsz': 126.0331,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-64.33,\n",
       "   -53.14,\n",
       "   -43.26,\n",
       "   -40.81,\n",
       "   -34.91,\n",
       "   -33.53,\n",
       "   -31.81,\n",
       "   -0.38,\n",
       "   7.24,\n",
       "   38.04,\n",
       "   42.68,\n",
       "   46.56,\n",
       "   55.89,\n",
       "   62.25,\n",
       "   66.99,\n",
       "   72.52,\n",
       "   84.89,\n",
       "   106.01,\n",
       "   106.13,\n",
       "   139.42],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7234,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64331.xml target='_blank' >JVASP-64331</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.327,\n",
       "  'poisson': 0.53,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64331.zip,https://ndownloader.figshare.com/files/23078315',\n",
       "   'OPT-LOPTICS,JVASP-64331.zip,https://ndownloader.figshare.com/files/24861845',\n",
       "   'OPT-Bandst,JVASP-64331.zip,https://ndownloader.figshare.com/files/23978165',\n",
       "   'TBMBJ,JVASP-64331.zip,https://ndownloader.figshare.com/files/23686355',\n",
       "   'DFT-SCF,JVASP-64331.zip,https://ndownloader.figshare.com/files/23473316'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 12.67,\n",
       "  'shear_modulus_gv': 0.76,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-39e9adae8d0ac6e9',\n",
       "  'search': '-Ba-Mg-Te'},\n",
       " {'jid': 'JVASP-92200',\n",
       "  'spg_number': '38',\n",
       "  'spg_symbol': 'Amm2',\n",
       "  'formula': 'CeMg6Cu',\n",
       "  'formation_energy_peratom': 0.07039,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.8900460388165685, -0.4052145192505283, 0.0],\n",
       "    [-3.795948931758629, 5.764347033018948, 0.0],\n",
       "    [0.0, 0.0, 4.819580833960649]],\n",
       "   'coords': [[1.2848474678758401, 1.044573073586257, 3.614685],\n",
       "    [-1.788099399761361, 4.633700286168338, 1.204895],\n",
       "    [3.5301474854325705, 1.5060466208960581, 1.204895],\n",
       "    [1.7565257799493692, 4.345008706427518, 1.204895],\n",
       "    [-0.35110468092179575, 3.7909972129055474, 3.614685],\n",
       "    [4.978447693469217, 0.6829252351037339, 3.614685],\n",
       "    [3.42182654969034, 3.383547634243101, 3.614685],\n",
       "    [-0.4561908957341092, 2.0497612306694033, 1.204895]],\n",
       "   'elements': ['Ce', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Cu'],\n",
       "   'abc': [6.901955, 6.901954, 4.81958],\n",
       "   'angles': [90.0, 90.0, 126.7315],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.921,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': 0.62768,\n",
       "  'epsx': 221.6315,\n",
       "  'epsy': 214.2939,\n",
       "  'epsz': 176.2517,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.768,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1284,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-92200.xml target='_blank' >JVASP-92200</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '38',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.154,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1099304',\n",
       "  'search': '-Ce-Cu-Mg'},\n",
       " {'jid': 'JVASP-90772',\n",
       "  'spg_number': '59',\n",
       "  'spg_symbol': 'Pmmn',\n",
       "  'formula': 'ZrSn',\n",
       "  'formation_energy_peratom': -0.12248,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.1143037258313035, 0.0, 0.0],\n",
       "    [0.0, 5.124717592850105, 0.0],\n",
       "    [0.0, 0.0, 12.42924651795589]],\n",
       "   'coords': [[0.0, 0.0, 6.672355063845851],\n",
       "    [1.55715, 0.0, 3.6725620484210775],\n",
       "    [0.0, 2.56236, 8.756687951578918],\n",
       "    [1.55715, 2.56236, 5.756882506904182],\n",
       "    [0.0, 0.0, 0.8292077866088593],\n",
       "    [1.55715, 0.0, 9.41813531976119],\n",
       "    [0.0, 2.56236, 3.011114680238807],\n",
       "    [1.55715, 2.56236, 11.60004221339114]],\n",
       "   'elements': ['Zr', 'Zr', 'Zr', 'Zr', 'Sn', 'Sn', 'Sn', 'Sn'],\n",
       "   'abc': [3.1143, 5.12472, 12.42925],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -3.27049,\n",
       "  'epsx': 214.4752,\n",
       "  'epsy': 188.2811,\n",
       "  'epsz': 158.1278,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.3747,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90772.xml target='_blank' >JVASP-90772</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '59',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 7.029,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1094261',\n",
       "  'search': '-Sn-Zr'},\n",
       " {'jid': 'JVASP-97928',\n",
       "  'spg_number': '33',\n",
       "  'spg_symbol': 'Pna2_1',\n",
       "  'formula': 'Sr3Pr2B4O12',\n",
       "  'formation_energy_peratom': -3.17643,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.577,\n",
       "  'atoms': {'lattice_mat': [[7.325293859532942, 0.0, 0.0],\n",
       "    [0.0, 8.852616971754617, 0.0],\n",
       "    [0.0, 0.0, 16.71257493993575]],\n",
       "   'coords': [[5.094812790247771, 5.743396105142196, 11.287496959865235],\n",
       "    [4.984269423773151, 5.768802401926027, 7.144308211379659],\n",
       "    [1.3216244237731511, 7.510127598073973, 7.144308211379659],\n",
       "    [6.003665576226849, 1.3424924019260278, 15.500593211379659],\n",
       "    [0.2812896320446559, 2.8991536269817852, 12.063648937234658],\n",
       "    [7.044000367955341, 5.953466373018214, 3.707363937234656],\n",
       "    [3.381355367955342, 7.325463626981786, 3.707363937234656],\n",
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       "    [5.893122209752228, 1.3170861051421956, 2.9312119598652417],\n",
       "    [2.3410205762268483, 3.0838175980739706, 15.500593211379659],\n",
       "    [2.230477209752227, 3.1092238948578053, 2.9312119598652417],\n",
       "    [3.943934632044659, 1.5271563730182154, 12.063648937234658],\n",
       "    [6.000279724911737, 0.3110986992222377, 9.270854370237078],\n",
       "    [7.092821667522482, 5.944384565639559, 14.771602053425692],\n",
       "    [3.4301766675224843, 7.334545434360441, 14.771602053425692],\n",
       "    [3.8951133324775173, 1.518074565639564, 6.415317053425692],\n",
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       "    [4.9876552750882635, 4.737408699222235, 0.9145693702370813],\n",
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       "    [0.7473272851245281, 1.7104886843014773, 14.172686684741135],\n",
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       "    [2.9153177148754734, 6.136798684301478, 5.816401684741133],\n",
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       "    [5.064925605471093, 8.771563146300997, 4.888348658318238],\n",
       "    [2.2603643945289082, 0.08105685369900235, 13.244633658318236],\n",
       "    [5.552929563467624, 2.4956756494421817, 8.03099620305567],\n",
       "    [1.4022806054710946, 4.507366853699002, 4.888348658318238],\n",
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       "    [6.577962714875472, 7.1421313156985216, 5.816401684741133]],\n",
       "   'elements': ['Sr',\n",
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       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.32529, 8.85262, 16.71257],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
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       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.25184,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '23028,6174',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97928.xml target='_blank' >JVASP-97928</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '33',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.78,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 84,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-6803',\n",
       "  'search': '-B-O-Pr-Sr'},\n",
       " {'jid': 'JVASP-88842',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'EuAgP',\n",
       "  'formation_energy_peratom': -0.7646,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.265787915594538, -1.77550513e-08, -0.0],\n",
       "    [-2.132893488474209, 3.6942808108009713, 0.0],\n",
       "    [0.0, -0.0, 7.824665821055283]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 3.912335],\n",
       "    [2.1328987995599795, 1.2314254352400118, 1.9561675],\n",
       "    [1.2004400204458912e-06, 2.462854564759988, 5.8685025],\n",
       "    [2.1328987995599795, 1.2314254352400118, 5.8685025],\n",
       "    [1.2004400204458912e-06, 2.462854564759988, 1.9561675]],\n",
       "   'elements': ['Eu', 'Eu', 'Ag', 'Ag', 'P', 'P'],\n",
       "   'abc': [4.26579, 4.265785, 7.82467],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.63755,\n",
       "  'epsx': 43.937,\n",
       "  'epsy': 43.937,\n",
       "  'epsz': 26.4622,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '52567',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88842.xml target='_blank' >JVASP-88842</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 7.832,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-20482',\n",
       "  'search': '-Ag-Eu-P'},\n",
       " {'jid': 'JVASP-98811',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'Mg5Si6',\n",
       "  'formation_energy_peratom': 0.04904,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[14.24015720121227, 0.0, -5.3114496220609055],\n",
       "    [0.0, 4.070806939065143, 0.0],\n",
       "    [-0.0018534577458289, 0.0, 6.938148931354189]],\n",
       "   'coords': [[2.6207619721026948e-06, 0.0, -5.18022768021694e-06],\n",
       "    [7.12007733049869, 2.035405, -2.655718618393033],\n",
       "    [4.909981861281188, 0.0, -1.383139634498677],\n",
       "    [9.32833745364268, 0.0, 3.0098521675166037],\n",
       "    [12.030052304907933, 2.035405, -4.038875601880726],\n",
       "    [2.2082478248149324, 2.035405, 5.665567077239542],\n",
       "    [6.043277907569766, 0.0, 2.1293952375753116],\n",
       "    [8.195037811446879, 0.0, -0.5026767170406055],\n",
       "    [13.16335128670988, 2.035405, -0.5263464430660064],\n",
       "    [1.0749519148835256, 2.035405, 2.1530304561445877],\n",
       "    [11.283727088991224, 0.0, -1.6520882752755703],\n",
       "    [2.9545837702105255, 0.0, 3.278780206261248],\n",
       "    [4.387535760830222, 2.035405, 3.5157680003305067],\n",
       "    [9.850772039160981, 2.035405, -1.889061029715901],\n",
       "    [11.507615130253521, 0.0, 0.860039615349324],\n",
       "    [0.8214574101537186, 0.0, 4.350200284203351],\n",
       "    [6.296774959815995, 2.035405, -0.06777554697922944],\n",
       "    [7.941531602781104, 2.035405, 1.6944906298649203],\n",
       "    [13.416856792869543, 0.0, -2.7235129174567794],\n",
       "    [10.074661179354992, 2.035405, 0.6230670543774669],\n",
       "    [2.730697588523442, 0.0, 0.7666553613104339],\n",
       "    [4.163648356837398, 2.035405, 1.003642750660938]],\n",
       "   'elements': ['Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si'],\n",
       "   'abc': [15.198476, 4.07081, 6.93815],\n",
       "   'angles': [90.0, 110.4703, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.71002,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '85529,54779',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1961,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98811.xml target='_blank' >JVASP-98811</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.395,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 11,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568306',\n",
       "  'search': '-Mg-Si'},\n",
       " {'jid': 'JVASP-90815',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'SmCoSb2',\n",
       "  'formation_energy_peratom': -0.61789,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.366354084814095, -0.0, 0.0],\n",
       "    [0.0, 4.366354084814095, -0.0],\n",
       "    [-0.0, -0.0, 9.64643815557457]],\n",
       "   'coords': [[3.2747624999999996, 3.2747624999999996, 7.135126488996664],\n",
       "    [1.0915875, 1.0915875, 2.5113135110033364],\n",
       "    [1.0915875, 3.2747624999999996, 4.82322],\n",
       "    [3.2747624999999996, 1.0915875, 4.82322],\n",
       "    [1.0915875, 3.2747624999999996, 0.0],\n",
       "    [3.2747624999999996, 1.0915875, 0.0],\n",
       "    [3.2747624999999996, 3.2747624999999996, 3.493835920927186],\n",
       "    [1.0915875, 1.0915875, 6.152604079072815]],\n",
       "   'elements': ['Sm', 'Sm', 'Co', 'Co', 'Sb', 'Sb', 'Sb', 'Sb'],\n",
       "   'abc': [4.36635, 4.36635, 9.64644],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.615,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 95,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.29178,\n",
       "  'epsx': 234.9916,\n",
       "  'epsy': 234.9916,\n",
       "  'epsz': 108.0911,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.622,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0572,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90815.xml target='_blank' >JVASP-90815</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 8.177,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079833',\n",
       "  'search': '-Co-Sb-Sm'},\n",
       " {'jid': 'JVASP-86905',\n",
       "  'spg_number': '11',\n",
       "  'spg_symbol': 'P2_1/m',\n",
       "  'formula': 'BaSb2Au2',\n",
       "  'formation_energy_peratom': -0.6219,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.902297324986617, 0.0, 0.0],\n",
       "    [0.0, 5.01705897120524, -0.0934551920776031],\n",
       "    [0.0, 0.0125806458386615, 11.107789560029055]],\n",
       "   'coords': [[1.225575, 1.3209259217493428, 8.379036715500535],\n",
       "    [3.6767250000000002, 3.708714078250657, 2.6352932844994665],\n",
       "    [3.6767250000000002, 1.2446139064790767, 5.543849276127507],\n",
       "    [1.225575, 3.7850260935209223, 5.470480723872495],\n",
       "    [1.225575, 0.9954794162682361, 1.3484309111233828],\n",
       "    [3.6767250000000002, 4.034160583731764, 9.665899088876614],\n",
       "    [3.6767250000000002, 1.5259724217501554, -0.022266082008685906],\n",
       "    [3.6767250000000002, 3.7535131485909368, 6.944885952793888],\n",
       "    [1.225575, 1.2761268514090613, 4.069444047206113],\n",
       "    [1.225575, 3.5036675782498423, 11.036596082008684]],\n",
       "   'elements': ['Ba', 'Ba', 'Sb', 'Sb', 'Sb', 'Sb', 'Au', 'Au', 'Au', 'Au'],\n",
       "   'abc': [4.9023, 5.01793, 11.107797],\n",
       "   'angles': [91.0023, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 90,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -1.64245,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '416298',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Ba',\n",
       "    'e',\n",
       "    '-1.724',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '1.528',\n",
       "    '13.373',\n",
       "    '-0.0',\n",
       "    '13.373',\n",
       "    '0.195'],\n",
       "   ['Sb',\n",
       "    'e',\n",
       "    '92.257',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '127.074',\n",
       "    '-1.431',\n",
       "    '0.0',\n",
       "    '-1.431',\n",
       "    '-219.33'],\n",
       "   ['Au',\n",
       "    'e',\n",
       "    '-8.822',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-15.212',\n",
       "    '-7.015',\n",
       "    '-0.0',\n",
       "    '-7.015',\n",
       "    '24.033']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86905.xml target='_blank' >JVASP-86905</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '11',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 9.418,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86905.zip,https://ndownloader.figshare.com/files/24010991',\n",
       "   'DFT-SCF,JVASP-86905.zip,https://ndownloader.figshare.com/files/23568617'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570298',\n",
       "  'search': '-Au-Ba-Sb'},\n",
       " {'jid': 'JVASP-42229',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'Y6N2O5',\n",
       "  'formation_energy_peratom': -3.0033,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-4.764208207234495,\n",
       "     -0.0005613006003701,\n",
       "     0.0017625643533806],\n",
       "    [2.381428889193683, 5.404913077120402, 0.0071782370683457],\n",
       "    [-0.0026059655007619, -1.1176507399860316, -7.501284421335392]],\n",
       "   'coords': [[-0.0009354885765545097, 2.1849532324835375, -6.441261734116399],\n",
       "    [-2.3823396523261464, -0.09310891247207756, -5.360796314325492],\n",
       "    [0.0003978800065363667, 1.09876346220493, -3.1493344055485104],\n",
       "    [-2.382374768684839, 3.1919107202591275, -4.314248673596959],\n",
       "    [-2.381079616615322, 2.1057157059131373, -1.022321891448449],\n",
       "    [0.0004016763277235846, 4.383767722643137, -2.1027870199909273],\n",
       "    [-0.0002665772825332366, 3.2233713563741713, -4.288572010382669],\n",
       "    [-2.381699734399315, 1.0672915876572802, -3.1750102475655773],\n",
       "    [-0.0001673040206169307, 0.07267406629670484, -5.249314330276604],\n",
       "    [-2.3829092000637533, -1.1159433342395908, -7.486026472912789],\n",
       "    [-2.3830376062281964, 1.9885924082724176, -6.388339053666736],\n",
       "    [-2.3817681958340686, 4.218000303480444, -2.2142832256882765],\n",
       "    [0.0009686657270579164, 2.3020769621767423, -1.0752239874204996]],\n",
       "   'elements': ['Y',\n",
       "    'Y',\n",
       "    'Y',\n",
       "    'Y',\n",
       "    'Y',\n",
       "    'Y',\n",
       "    'N',\n",
       "    'N',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.76421, 5.906294, 7.584085],\n",
       "   'angles': [97.828, 90.0002, 113.7852],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1150,\n",
       "  'optb88vdw_total_energy': -7.08067,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -9.549999999999999,\n",
       "  'p-Seebeck': -9.99,\n",
       "  'n-powerfact': 317.93666666666667,\n",
       "  'p-powerfact': 334.9633333333333,\n",
       "  'ncond': 2691941.0366666666,\n",
       "  'pcond': 2666427.0666666664,\n",
       "  'nkappa': 3872133266666668.0,\n",
       "  'pkappa': 3834594533333333.5,\n",
       "  'ehull': 0.0775,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42229.xml target='_blank' >JVASP-42229</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.516,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-42229.zip,https://ndownloader.figshare.com/files/23937821',\n",
       "   'DFT-SCF,JVASP-42229.zip,https://ndownloader.figshare.com/files/23375633'],\n",
       "  'nat': 13,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-780722',\n",
       "  'search': '-N-O-Y'},\n",
       " {'jid': 'JVASP-64606',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4NbIn',\n",
       "  'formation_energy_peratom': 0.80456,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.972326068837269, 4.972326068837269],\n",
       "    [4.972326068837269, 0.0, 4.972326068837269],\n",
       "    [4.972326068837269, 4.972326068837269, -0.0]],\n",
       "   'coords': [[6.214406473496908, 3.730248554173071, 3.730248554173071],\n",
       "    [6.214406473496908, 6.214406473496908, 6.214406473496908],\n",
       "    [3.730248554173071, 6.214406473496908, 3.7302485541730706],\n",
       "    [3.7302485541730706, 3.7302485541730706, 6.214406473496908],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.486165, 2.486165, 2.486165]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Nb', 'In'],\n",
       "   'abc': [7.031937, 7.031937, 7.031937],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.598,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.08879,\n",
       "  'epsx': 221.7061,\n",
       "  'epsy': 221.7061,\n",
       "  'epsz': 221.7061,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.529,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0081,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64606.xml target='_blank' >JVASP-64606</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.113,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64606.zip,https://ndownloader.figshare.com/files/24862745',\n",
       "   'OPT-Bandst,JVASP-64606.zip,https://ndownloader.figshare.com/files/23974388',\n",
       "   'DFT-SCF,JVASP-64606.zip,https://ndownloader.figshare.com/files/23474210'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-a73aca30cc76a816',\n",
       "  'search': '-Ba-In-Nb'},\n",
       " {'jid': 'JVASP-86851',\n",
       "  'spg_number': '193',\n",
       "  'spg_symbol': 'P6_3/mcm',\n",
       "  'formula': 'Nd3MnBi5',\n",
       "  'formation_energy_peratom': -0.5453,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[9.652815304492327, -1.5276113e-09, 0.0],\n",
       "    [-4.826407154887608, 8.359582569723162, 0.0],\n",
       "    [0.0, 0.0, 6.501816566056036]],\n",
       "   'coords': [[-1.8375953287309368, 3.182805679201104, 4.876365],\n",
       "    [5.977629342538232, 6.186089199999999e-14, 1.625455],\n",
       "    [2.9888146712691688, 5.176774320798958, 4.876365],\n",
       "    [-2.988814671269063, 5.176774320798896, 1.625455],\n",
       "    [1.8375953287308315, 3.182805679201042, 1.625455],\n",
       "    [3.6751906574617665, -6.186089199999999e-14, 4.876365],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 3.25091],\n",
       "    [-1.2204830730917893, 2.1139368367288616, 1.625455],\n",
       "    [3.605926926908182, 6.245643163271121, 1.625455],\n",
       "    [-3.605926926908211, 6.245643163271137, 4.876365],\n",
       "    [7.211853853816394, -1.671916e-14, 4.876365],\n",
       "    [4.826414826409954, 2.7865238801400265, 0.0],\n",
       "    [-4.8264099536372145e-06, 5.573056119859973, 3.25091],\n",
       "    [2.440966146183605, 1.671916e-14, 1.625455],\n",
       "    [-4.8264099536372145e-06, 5.573056119859973, 0.0],\n",
       "    [1.2204830730918177, 2.1139368367288776, 4.876365],\n",
       "    [4.826414826409954, 2.7865238801400265, 3.25091]],\n",
       "   'elements': ['Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi'],\n",
       "   'abc': [9.65282, 9.652814, 6.50182],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.21,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 110,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.56537,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 6.798999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '173360,169017',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1213,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86851.xml target='_blank' >JVASP-86851</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '193',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 9.701,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86851.zip,https://ndownloader.figshare.com/files/24010748',\n",
       "   'DFT-SCF,JVASP-86851.zip,https://ndownloader.figshare.com/files/23568497'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-569606',\n",
       "  'search': '-Bi-Mn-Nd'},\n",
       " {'jid': 'JVASP-97505',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'V3H4O8',\n",
       "  'formation_energy_peratom': -1.68952,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[8.598914142755358,\n",
       "     1.721418357481584,\n",
       "     -1.5895244687356762],\n",
       "    [-8.598914142755358, 1.721418357481584, 1.5895244687356762],\n",
       "    [0.4087459856780589, 0.0, 5.94892142149149]],\n",
       "   'coords': [[0.204375, 0.0, 2.97446],\n",
       "    [5.543944288959045, 1.7214199999999993, 2.940161070724016],\n",
       "    [-5.135194288959045, 1.7214199999999995, 3.008758929275988],\n",
       "    [7.221593144839674, 1.7214199999999995, -0.7447501358608445],\n",
       "    [-6.812843144839674, 1.7214199999999995, 6.693670135860845],\n",
       "    [5.042004365034923, 1.7214200000000002, -0.4275346115676831],\n",
       "    [-4.633254365034922, 1.7214200000000002, 6.376454611567686],\n",
       "    [8.061167521612713, 1.7214199999999986, -0.2058091698653101],\n",
       "    [-7.652417521612714, 1.7214199999999988, 6.154729169865312],\n",
       "    [7.022417455487377, 1.7214200000000008, 2.1730704433822643],\n",
       "    [-6.613667455487377, 1.7214200000000008, 3.7758495566177364],\n",
       "    [6.02309756193033, 1.7214200000000006, 4.721954784931782],\n",
       "    [-5.614347561930329, 1.7214200000000004, 1.2269652150682189],\n",
       "    [4.268124820732799, 1.7214200000000002, 1.3586403428081495],\n",
       "    [-3.8593748207327994, 1.7214200000000002, 4.590279657191854]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [8.912413, 8.912413, 5.962946],\n",
       "   'angles': [83.5813, 96.4187, 157.7268],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.206,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.47293,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.0100000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '16726',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2446,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97505.xml target='_blank' >JVASP-97505</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.652,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 15,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-625855',\n",
       "  'search': '-H-O-V'},\n",
       " {'jid': 'JVASP-49779',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'ZnSeO4',\n",
       "  'formation_energy_peratom': -0.95343,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.094,\n",
       "  'atoms': {'lattice_mat': [[2.7742217680271413, 4.091990874037701, 0.0],\n",
       "    [-2.7742217680271413, 4.091990874037701, 0.0],\n",
       "    [0.0, 0.0, 6.570056620464362]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 3.28503],\n",
       "    [3.9090321612744204e-17, 2.8899099567328403, 1.642515],\n",
       "    [-8.206816511900865e-17, 5.29407004326716, 4.927545],\n",
       "    [-1.368602727542801, 4.2857001019839025, 4.927545],\n",
       "    [-1.368602727542802, 3.898279898016098, 1.642515],\n",
       "    [5.1982980783484746e-17, 2.0175051208436767, 0.23454429106753166],\n",
       "    [5.1982980783484746e-17, 2.0175051208436767, 3.0504857089324684],\n",
       "    [-4.9523249081467984e-20, 6.166474879156322, 3.5195742910675305],\n",
       "    [-4.9523249081467984e-20, 6.166474879156322, 6.335515708932469],\n",
       "    [1.368602727542802, 3.898279898016098, 1.642515],\n",
       "    [1.368602727542801, 4.2857001019839025, 4.927545]],\n",
       "   'elements': ['Zn',\n",
       "    'Zn',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.943751, 4.943751, 6.57006],\n",
       "   'angles': [90.0, 90.0, 68.2717],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [2.0, 3.39, 2.32], 'n': [0.35, 0.38, 0.65]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -3.05037,\n",
       "  'epsx': 4.0628,\n",
       "  'epsy': 4.0218,\n",
       "  'epsz': 4.1345,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.45999999999999996,\n",
       "  'avg_hole_mass': 2.5700000000000003,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -111.76333333333332,\n",
       "  'p-Seebeck': 342.48333333333335,\n",
       "  'n-powerfact': 751.9933333333333,\n",
       "  'p-powerfact': 1302.4433333333334,\n",
       "  'ncond': 60798.69999999999,\n",
       "  'pcond': 11128.833333333334,\n",
       "  'nkappa': 121111993333333.36,\n",
       "  'pkappa': 89469207666666.67,\n",
       "  'ehull': 0.0217,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-49779.xml target='_blank' >JVASP-49779</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.639,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-49779.zip,https://ndownloader.figshare.com/files/24825686',\n",
       "   'OPT-Bandst,JVASP-49779.zip,https://ndownloader.figshare.com/files/23947187',\n",
       "   'DFT-SCF,JVASP-49779.zip,https://ndownloader.figshare.com/files/23422199'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-754358',\n",
       "  'search': '-O-Se-Zn'},\n",
       " {'jid': 'JVASP-48579',\n",
       "  'spg_number': '19',\n",
       "  'spg_symbol': 'P2_12_12_1',\n",
       "  'formula': 'VOF3',\n",
       "  'formation_energy_peratom': -2.72413,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.962,\n",
       "  'atoms': {'lattice_mat': [[5.558521476909106, 0.0, 0.0],\n",
       "    [0.0, 4.840958086600328, 0.0],\n",
       "    [0.0, 0.0, 9.106095710283485]],\n",
       "   'coords': [[0.9980785928426039, 0.5046258803494248, 0.995517854603582],\n",
       "    [1.7811814071573953, 4.336334119650574, 5.548567854603581],\n",
       "    [3.7773385928426078, 1.9158541196505743, 8.11058214539642],\n",
       "    [4.560441407157391, 2.9251058803494256, 3.5575321453964195],\n",
       "    [0.7659849342306163, 3.576624475308411, 4.517681244062603],\n",
       "    [2.0132750657693848, 1.264335524691586, -0.0353687559373904],\n",
       "    [3.5452449342306145, 3.684815524691589, 4.588418755937384],\n",
       "    [4.7925350657693855, 1.156144475308413, 0.035368755937394955],\n",
       "    [3.3935464064380843, 3.386847592526642, -0.11154879483896472],\n",
       "    [4.944233593561915, 1.4541124074733656, 4.441501205161032],\n",
       "    [3.442224785154102, 2.1970358463107234, 2.437146195141272],\n",
       "    [3.306809660818902, 0.5632816860853584, 6.978506628336394],\n",
       "    [2.2517103391811033, 2.9837616860853617, 6.680643371663606],\n",
       "    [0.6629647851540997, 0.22344415368927448, 6.668953804858729],\n",
       "    [0.614286406438082, 3.874592407473358, 0.11154879483896653],\n",
       "    [2.1649735935619168, 0.9663675925266348, 4.664598794838963],\n",
       "    [4.895555214845897, 2.6439241536892686, 6.99019619514127],\n",
       "    [0.527549660818897, 1.8571983139146397, 2.1275933716636004],\n",
       "    [2.1162952148458984, -0.223444153689273, 2.115903804858729],\n",
       "    [5.030970339181097, 4.277678313914638, 2.425456628336401]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.55852, 4.84096, 9.1061],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 2.18,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[47.1, 16.4, -1.5, 0.0, 0.0, -0.0],\n",
       "   [16.4, 63.4, 9.7, -0.0, -0.0, 0.0],\n",
       "   [-1.5, 9.7, 53.3, -0.0, 0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, 27.8, 0.0, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 26.8, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, -0.0, 24.4]],\n",
       "  'effective_masses_300K': {'p': [5.83, 36.75, 14.04],\n",
       "   'n': [18.32, 41.36, 44.24]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -4.40751,\n",
       "  'epsx': 4.4668,\n",
       "  'epsy': 4.6353,\n",
       "  'epsz': 4.8713,\n",
       "  'mepsx': 3.7641,\n",
       "  'mepsy': 4.0055,\n",
       "  'mepsz': 4.1865,\n",
       "  'modes': [-0.53,\n",
       "   -0.35,\n",
       "   -0.22,\n",
       "   58.33,\n",
       "   71.11,\n",
       "   80.6,\n",
       "   92.42,\n",
       "   95.12,\n",
       "   99.63,\n",
       "   107.83,\n",
       "   110.39,\n",
       "   117.92,\n",
       "   142.4,\n",
       "   146.05,\n",
       "   149.13,\n",
       "   149.72,\n",
       "   159.17,\n",
       "   189.76,\n",
       "   194.4,\n",
       "   202.51,\n",
       "   204.95,\n",
       "   220.0,\n",
       "   228.19,\n",
       "   235.33,\n",
       "   241.43,\n",
       "   243.98,\n",
       "   249.91,\n",
       "   257.8,\n",
       "   270.86,\n",
       "   271.53,\n",
       "   272.87,\n",
       "   273.69,\n",
       "   290.18,\n",
       "   299.18,\n",
       "   302.22,\n",
       "   309.57,\n",
       "   314.87,\n",
       "   321.06,\n",
       "   354.15,\n",
       "   359.26,\n",
       "   360.48,\n",
       "   360.66,\n",
       "   385.28,\n",
       "   387.53,\n",
       "   563.17,\n",
       "   579.04,\n",
       "   580.73,\n",
       "   596.11,\n",
       "   691.07,\n",
       "   700.98,\n",
       "   704.58,\n",
       "   711.42,\n",
       "   722.77,\n",
       "   733.8,\n",
       "   749.75,\n",
       "   757.74,\n",
       "   950.79,\n",
       "   957.27,\n",
       "   991.88,\n",
       "   1030.81],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.06051,\n",
       "  'dfpt_piezo_max_dij': 2.4799180327868853,\n",
       "  'dfpt_piezo_max_dielectric': 10.04944536,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.49928326,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 6.58204151,\n",
       "  'max_ir_mode': 1.86,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -491.11666666666673,\n",
       "  'p-Seebeck': 470.57666666666665,\n",
       "  'n-powerfact': 128.04666666666665,\n",
       "  'p-powerfact': 256.1066666666666,\n",
       "  'ncond': 522.47,\n",
       "  'pcond': 1119.04,\n",
       "  'nkappa': 8053862500000.0,\n",
       "  'pkappa': 16359845566666.666,\n",
       "  'ehull': 0.0164,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48579.xml target='_blank' >JVASP-48579</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '19',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.36,\n",
       "  'poisson': 0.1,\n",
       "  'raw_files': ['FD-ELAST,JVASP-48579.zip,https://ndownloader.figshare.com/files/23068229',\n",
       "   'DFPT,JVASP-48579.zip,https://ndownloader.figshare.com/files/22955723',\n",
       "   'OPT-LOPTICS,JVASP-48579.zip,https://ndownloader.figshare.com/files/24828074',\n",
       "   'OPT-Bandst,JVASP-48579.zip,https://ndownloader.figshare.com/files/23944391',\n",
       "   'TBMBJ,JVASP-48579.zip,https://ndownloader.figshare.com/files/23668919',\n",
       "   'DFT-SCF,JVASP-48579.zip,https://ndownloader.figshare.com/files/23419781'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 23.67,\n",
       "  'shear_modulus_gv': 25.08,\n",
       "  'mbj_bandgap': 3.317,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764287',\n",
       "  'search': '-F-O-V'},\n",
       " {'jid': 'JVASP-90341',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'Dy3Co2Ge4',\n",
       "  'formation_energy_peratom': -0.73376,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[8.993575e-10, -4.146382962814833, -7.392513e-10],\n",
       "    [-5.072929467838674, 2.073191978699845, 1.6174100776286473],\n",
       "    [0.0255260588094129, -1.4304453e-09, -8.015070830162502]],\n",
       "   'coords': [[-3.8087738897813, 1.085616194688132e-12, -1.2457150138219044],\n",
       "    [-1.2386261102187004, -2.073190000001085, -5.151944986178095],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-3.0987745482311255, -2.0731912395851706e-06, -4.030923443724208],\n",
       "    [-1.948625451768876, -2.073187926808758, -2.366736556275792],\n",
       "    [-0.9712877581016655, -2.3265505811154254e-12, -2.8701101197754615],\n",
       "    [-4.076112241898334, -2.0731899999976746, -3.5275498802245377],\n",
       "    [-2.095621129825406, -2.0731879268147044, 0.02039304537030217],\n",
       "    [-2.9517788701745946, -2.0731852953736995e-06, -6.418053045370303]],\n",
       "   'elements': ['Dy', 'Dy', 'Dy', 'Co', 'Co', 'Ge', 'Ge', 'Ge', 'Ge'],\n",
       "   'abc': [4.14638, 5.713909, 8.015111],\n",
       "   'angles': [106.6122, 90.0, 111.2742],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -2.80483,\n",
       "  'epsx': 84.7486,\n",
       "  'epsy': 99.196,\n",
       "  'epsz': 122.45,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0006,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90341.xml target='_blank' >JVASP-90341</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 8.833,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079307',\n",
       "  'search': '-Co-Dy-Ge'},\n",
       " {'jid': 'JVASP-98619',\n",
       "  'spg_number': '128',\n",
       "  'spg_symbol': 'P4/mnc',\n",
       "  'formula': 'Sb2RuC6O6F12',\n",
       "  'formation_energy_peratom': -1.60264,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.156,\n",
       "  'atoms': {'lattice_mat': [[8.058036444905524, -0.0, -0.0],\n",
       "    [-0.0, 8.058036444905524, 0.0],\n",
       "    [-0.0, -0.0, 12.13516790522521]],\n",
       "   'coords': [[0.0, 4.02902, 3.0337925],\n",
       "    [0.0, 4.02902, 9.1013775],\n",
       "    [4.02902, 0.0, 9.1013775],\n",
       "    [4.02902, 0.0, 3.0337925],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.02902, 4.02902, 6.067585],\n",
       "    [6.33187986296874, 7.004497983882906, 0.0],\n",
       "    [2.302859862968746, 5.082562016117095, 6.067585],\n",
       "    [5.75518013703126, 2.9754779838829033, 6.067585],\n",
       "    [5.082562016117095, 5.75518013703126, 6.067585],\n",
       "    [7.004497983882906, 1.7261601370312567, 0.0],\n",
       "    [1.0535420161170959, 6.33187986296874, 0.0],\n",
       "    [0.0, 0.0, 10.119746976434353],\n",
       "    [4.02902, 4.02902, 4.052161976434355],\n",
       "    [4.02902, 4.02902, 8.083008023565647],\n",
       "    [0.0, 0.0, 2.015423023565645],\n",
       "    [2.9754779838829033, 2.302859862968746, 6.067585],\n",
       "    [1.7261601370312567, 1.0535420161170959, 0.0],\n",
       "    [4.02902, 4.02902, 9.217871359395424],\n",
       "    [5.669003521812392, 6.72556079271727, 6.067585],\n",
       "    [0.0, 0.0, 8.984883640604577],\n",
       "    [0.0, 0.0, 3.1502863593954236],\n",
       "    [4.02902, 4.02902, 2.9172986406045767],\n",
       "    [2.389036478187614, 1.3324792072827296, 6.067585],\n",
       "    [1.3324792072827296, 5.669003521812392, 6.067585],\n",
       "    [6.72556079271727, 2.389036478187614, 6.067585],\n",
       "    [1.639983521812388, 5.36149920728273, 0.0],\n",
       "    [6.418056478187608, 2.6965407927172746, 0.0],\n",
       "    [2.6965407927172746, 1.639983521812388, 0.0],\n",
       "    [5.36149920728273, 6.418056478187608, 0.0],\n",
       "    [7.156961124746511, 5.0290265592740395, 10.474265510643098],\n",
       "    [5.38202507279846, 6.70503492720154, 3.0337925],\n",
       "    [2.676014927201541, 1.3530050727984606, 3.0337925],\n",
       "    [4.930098875253489, 1.000006559274038, 7.728489489356902],\n",
       "    [3.1279411247465125, 7.058033440725961, 7.728489489356902],\n",
       "    [5.0290265592740395, 0.9010788752534907, 10.474265510643098],\n",
       "    [1.000006559274038, 3.1279411247465125, 7.728489489356902],\n",
       "    [7.058033440725961, 4.930098875253489, 7.728489489356902],\n",
       "    [0.9010788752534907, 3.0290134407259592, 10.474265510643098],\n",
       "    [7.156961124746511, 5.0290265592740395, 1.6609044893569014],\n",
       "    [6.70503492720154, 2.676014927201541, 3.0337925],\n",
       "    [4.930098875253489, 1.000006559274038, 4.406680510643098],\n",
       "    [3.0290134407259592, 7.156961124746511, 1.6609044893569014],\n",
       "    [7.058033440725961, 4.930098875253489, 4.406680510643098],\n",
       "    [1.000006559274038, 3.1279411247465125, 4.406680510643098],\n",
       "    [0.9010788752534907, 3.0290134407259592, 1.6609044893569014],\n",
       "    [5.0290265592740395, 0.9010788752534907, 1.6609044893569014],\n",
       "    [5.38202507279846, 6.70503492720154, 9.1013775],\n",
       "    [1.3530050727984606, 5.38202507279846, 9.1013775],\n",
       "    [3.1279411247465125, 7.058033440725961, 4.406680510643098],\n",
       "    [1.3530050727984606, 5.38202507279846, 3.0337925],\n",
       "    [2.676014927201541, 1.3530050727984606, 9.1013775],\n",
       "    [3.0290134407259592, 7.156961124746511, 10.474265510643098],\n",
       "    [6.70503492720154, 2.676014927201541, 9.1013775]],\n",
       "   'elements': ['Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Ru',\n",
       "    'Ru',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [8.05804, 8.05804, 12.13517],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.39271,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '152385,152386,152387',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0672,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98619.xml target='_blank' >JVASP-98619</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '128',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 3.122,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 54,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-6891',\n",
       "  'search': '-C-F-O-Ru-Sb'},\n",
       " {'jid': 'JVASP-86586',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'Sr2CoWO6',\n",
       "  'formation_energy_peratom': -2.58919,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.8869755582694,\n",
       "     0.0185041487593369,\n",
       "     2.782277641639028],\n",
       "    [1.645977797174947, 4.572167313831837, 2.7923966708463253],\n",
       "    [-0.0120522346917802, -0.0033074417470473, 5.591343257110806]],\n",
       "   'coords': [[1.6241160659842624, 1.146657910148053, 2.8030065847096224],\n",
       "    [4.896793934015733, 3.440702089851946, 8.363013415290379],\n",
       "    [3.260455, 2.29368, 5.58301],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.2965667013438726, 3.605007999312247, 6.833700348581403],\n",
       "    [4.224343298656124, 0.9823520006877504, 4.3323196514185955],\n",
       "    [3.8737851135397405, 1.1994487168417265, 7.205568112607788],\n",
       "    [2.647126532440263, 3.3879158553282935, 3.9604546797922193],\n",
       "    [1.5212273524149162, 1.1871950869593384, 5.481033747848997],\n",
       "    [4.999677760605099, 3.4001648945406635, 5.684983469871011]],\n",
       "   'elements': ['Sr', 'Sr', 'Co', 'W', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [5.623522, 5.604595, 5.591354],\n",
       "   'angles': [60.1906, 60.4698, 59.708],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.79539,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.9730000000000008,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '28598',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.001,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86586.xml target='_blank' >JVASP-86586</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 6.831,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86586.zip,https://ndownloader.figshare.com/files/24009269',\n",
       "   'DFT-SCF,JVASP-86586.zip,https://ndownloader.figshare.com/files/23567996'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-561559',\n",
       "  'search': '-Co-O-Sr-W'},\n",
       " {'jid': 'JVASP-97684',\n",
       "  'spg_number': '33',\n",
       "  'spg_symbol': 'Pna2_1',\n",
       "  'formula': 'KCrPO4F',\n",
       "  'formation_energy_peratom': -2.47525,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.247,\n",
       "  'atoms': {'lattice_mat': [[6.343661034436039, 0.0, 0.0],\n",
       "    [0.0, 10.56004383672722, 0.0],\n",
       "    [0.0, 0.0, 12.748798539942413]],\n",
       "   'coords': [[5.101280762328709, 2.0285569286650373, 7.7095115063640405],\n",
       "    [1.2423792376712917, 7.308576928665039, 5.039288493635964],\n",
       "    [1.92945076232871, 7.308576928665039, 11.41368849363596],\n",
       "    [4.414209237671291, 2.0285569286650373, 1.3351115063640329],\n",
       "    [4.916691028671173, 9.989501509998293, 4.871891571104247],\n",
       "    [1.4269689713288258, 4.7094815099982945, 7.876908428895756],\n",
       "    [1.7448610286711728, 4.7094815099982945, 1.5025084288957535],\n",
       "    [4.598798971328827, 9.989501509998293, 11.246291571104244],\n",
       "    [4.7406851685193745, 5.2773259453273775, 9.595986491005071],\n",
       "    [1.602974831480629, -0.0026940546726232375, 3.1528135089949294],\n",
       "    [0.0009496851341318233, 2.6188755808509643, 11.296493166964346],\n",
       "    [3.17277968513413, 7.898895580850962, 7.826706833035653],\n",
       "    [3.1708803148658693, 2.6188755808509643, 4.922093166964349],\n",
       "    [1.5688551685193735, -0.0026940546726232375, 9.527213508994928],\n",
       "    [4.774804831480625, 5.2773259453273775, 3.221586491005067],\n",
       "    [6.34271031486587, 7.898895580850962, 1.4523068330356546],\n",
       "    [4.282638674724984, 5.26598212038577, 6.374444116065023],\n",
       "    [2.0610213252750134, 10.546002120385776, 6.374355883934971],\n",
       "    [5.232851325275016, 5.26598212038577, 4.4116065028239354e-05],\n",
       "    [3.1933457949777333, 7.89922683632685, 2.322117029585748],\n",
       "    [3.1503142050222652, 2.619206836326845, 10.426682970414252],\n",
       "    [6.3221442050222665, 7.89922683632685, 8.696517029585747],\n",
       "    [0.021515794977734606, 2.619206836326845, 4.052282970414256],\n",
       "    [1.110808674724985, 10.546002120385776, 12.748755883934976],\n",
       "    [0.2753798471171306, 9.093459995248317, 9.646659713772927],\n",
       "    [3.447209847117135, 3.813439995248321, 9.476540286227072],\n",
       "    [6.068280152882865, 3.813439995248321, 3.1021402862270673],\n",
       "    [0.2275157743792305, 9.2712208586961, 0.1294974804582766],\n",
       "    [2.9054841035028685, 1.4172765772518154, 9.46609046376089],\n",
       "    [6.116144225620771, 3.9912008586961067, 12.619302519541723],\n",
       "    [2.9443142256207686, 9.2712208586961, 6.503897480458275],\n",
       "    [3.3993457743792286, 3.9912008586961067, 6.244902519541724],\n",
       "    [0.1074444102359829, 1.1619995297237609, 12.582451814685648],\n",
       "    [6.236215589763973, 6.442019529723767, 0.16634818531435863],\n",
       "    [3.064385589763973, 1.1619995297237609, 6.208051814685642],\n",
       "    [4.399230485467515, 8.187937639859001, 1.4028123078283952],\n",
       "    [3.279274410236027, 6.442019529723767, 6.540748185314352],\n",
       "    [1.2038320540490552, 7.580790529201092, 7.796726597591989],\n",
       "    [4.375662054049055, 2.3007705292010923, 11.326473402408011],\n",
       "    [1.967997945950948, 7.580790529201092, 1.4223265975919916],\n",
       "    [1.2274004854675182, 2.9079176398590034, 4.971587692171603],\n",
       "    [5.1162595145324845, 8.187937639859001, 7.777212307828387],\n",
       "    [1.9444295145324815, 2.9079176398590034, 11.345987692171612],\n",
       "    [5.139827945950945, 2.3007705292010923, 4.952073402408014],\n",
       "    [5.201390771330711, 5.476928720322493, 5.153806662819735],\n",
       "    [1.1422692286692857, 0.196908720322491, 7.59499333718027],\n",
       "    [4.3140992286692885, 5.476928720322493, 11.528206662819729],\n",
       "    [6.07731410350287, 6.69729657725182, 9.657109536239108],\n",
       "    [0.26634589649713164, 1.4172765772518154, 3.0916904637608904],\n",
       "    [1.9850319567465202, 10.372979498412858, 11.481614610877124],\n",
       "    [3.4381758964971296, 6.69729657725182, 3.282709536239116],\n",
       "    [2.0295607713307136, 0.196908720322491, 1.2205933371802622],\n",
       "    [4.3586280432534785, 5.0929594984128626, 1.2671853891228744],\n",
       "    [1.186798043253477, 10.372979498412858, 5.107214610877127],\n",
       "    [5.156861956746521, 5.0929594984128626, 7.641585389122875],\n",
       "    [2.8964501528828692, 9.093459995248317, 3.2722597137729297],\n",
       "    [0.12177916111671831, 1.2640298054937147, 9.855824915235631],\n",
       "    [3.2936091611167213, 6.544049805493719, 9.267375084764367],\n",
       "    [3.3489736824219762, 3.947212064236364, 3.473333850388294],\n",
       "    [2.994686317578021, 9.227232064236366, 9.275466149611717],\n",
       "    [6.166516317578024, 3.947212064236364, 9.847733850388282],\n",
       "    [0.17714368242197903, 9.227232064236366, 2.901066149611712],\n",
       "    [6.221880838883278, 6.544049805493719, 2.8929750847643656],\n",
       "    [3.0500508388832808, 1.2640298054937147, 3.4814249152356367]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [6.34366, 10.56004, 12.7488],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.19245,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 22.786,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '39440',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97684.xml target='_blank' >JVASP-97684</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '33',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.19,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 64,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19498',\n",
       "  'search': '-Cr-F-K-O-P'},\n",
       " {'jid': 'JVASP-64873',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4LiSe',\n",
       "  'formation_energy_peratom': 0.13891,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.106189116342123, 5.106189116342123],\n",
       "    [5.106189116342123, -0.0, 5.106189116342123],\n",
       "    [5.106189116342123, 5.106189116342123, -0.0]],\n",
       "   'coords': [[6.399597003503465, 3.812777890306549, 3.812777890306549],\n",
       "    [6.399597003503465, 6.399597003503465, 6.399597003503465],\n",
       "    [3.812777890306549, 6.399597003503465, 3.812777890306549],\n",
       "    [3.812777890306549, 3.812777890306549, 6.399597003503465],\n",
       "    [2.553095, 2.553095, 2.553095],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Li', 'Se'],\n",
       "   'abc': [7.221243, 7.221243, 7.221243],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[3.6, 14.4, 14.4, 0.0, -0.0, 0.0],\n",
       "   [14.4, 3.6, 14.4, 0.0, 0.0, -0.0],\n",
       "   [14.4, 14.4, 3.6, -0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, -1.4, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, -1.4, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, -0.0, -1.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.10708,\n",
       "  'epsx': 104.4975,\n",
       "  'epsy': 104.4975,\n",
       "  'epsz': 104.4975,\n",
       "  'mepsx': 136.9474,\n",
       "  'mepsy': 136.5736,\n",
       "  'mepsz': 138.4405,\n",
       "  'modes': [-68.04,\n",
       "   -63.49,\n",
       "   -63.18,\n",
       "   -59.97,\n",
       "   -55.22,\n",
       "   -48.97,\n",
       "   -33.04,\n",
       "   -11.91,\n",
       "   -0.02,\n",
       "   -0.02,\n",
       "   36.69,\n",
       "   40.9,\n",
       "   45.89,\n",
       "   71.96,\n",
       "   83.34,\n",
       "   104.75,\n",
       "   104.84,\n",
       "   121.34,\n",
       "   124.43,\n",
       "   129.82,\n",
       "   142.49],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8796,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64873.xml target='_blank' >JVASP-64873</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.961,\n",
       "  'poisson': 0.63,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64873.zip,https://ndownloader.figshare.com/files/23078711',\n",
       "   'OPT-LOPTICS,JVASP-64873.zip,https://ndownloader.figshare.com/files/24863696',\n",
       "   'OPT-Bandst,JVASP-64873.zip,https://ndownloader.figshare.com/files/23975402',\n",
       "   'TBMBJ,JVASP-64873.zip,https://ndownloader.figshare.com/files/23686772',\n",
       "   'DFT-SCF,JVASP-64873.zip,https://ndownloader.figshare.com/files/23489066'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 10.8,\n",
       "  'shear_modulus_gv': -3.0,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ff24b43d03428e12',\n",
       "  'search': '-Ba-Li-Se'},\n",
       " {'jid': 'JVASP-63968',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4SnPd',\n",
       "  'formation_energy_peratom': 0.28764,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.873898695110117, 4.873898695110117],\n",
       "    [4.873898695110117, -0.0, 4.873898695110117],\n",
       "    [4.873898695110117, 4.873898695110117, 0.0]],\n",
       "   'coords': [[6.093094463793242, 3.654700662306807, 3.654700662306807],\n",
       "    [6.093094463793242, 6.093094463793242, 6.093094463793242],\n",
       "    [3.654700662306807, 6.093094463793242, 3.654700662306807],\n",
       "    [3.654700662306807, 3.654700662306807, 6.093094463793242],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.43695, 2.43695, 2.43695]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sn', 'Pd'],\n",
       "   'abc': [6.892735, 6.892735, 6.892735],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.04243,\n",
       "  'epsx': 115.0396,\n",
       "  'epsy': 115.0396,\n",
       "  'epsz': 115.0396,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8652,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63968.xml target='_blank' >JVASP-63968</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.554,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63968.zip,https://ndownloader.figshare.com/files/24865490',\n",
       "   'OPT-Bandst,JVASP-63968.zip,https://ndownloader.figshare.com/files/23976488',\n",
       "   'DFT-SCF,JVASP-63968.zip,https://ndownloader.figshare.com/files/23471735'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-5780b92127724f5f',\n",
       "  'search': '-Ba-Pd-Sn'},\n",
       " {'jid': 'JVASP-98568',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'Rb2AgAu3I8',\n",
       "  'formation_energy_peratom': -0.56698,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.688,\n",
       "  'atoms': {'lattice_mat': [[7.58961911949718, -0.0, 0.0],\n",
       "    [-3.79480955974859, 6.512497791515295, -1.3385927719389659],\n",
       "    [0.0, -0.1987776195464823, 20.98586401050911]],\n",
       "   'coords': [[4.005341937527507, 2.580702527662785, 11.897319401020106],\n",
       "    [3.5842780624724906, 2.680092527662785, 1.4043894010200997],\n",
       "    [-0.2105319375275047, 3.7330174723372145, 7.749950598979906],\n",
       "    [0.21053193752750882, 3.633627472337215, 18.24288059897989],\n",
       "    [7.395408729460697, -0.049695, 5.246465],\n",
       "    [0.19421127053930318, -0.14908500000000002, 15.739394999999998],\n",
       "    [0.0, -0.09939, 10.49293],\n",
       "    [3.7714152641792547, 1.2041086709885525, 6.077927510200538],\n",
       "    [0.023394735820743244, 5.109611329011447, 13.569342489799453],\n",
       "    [-0.023394735820742592, 5.209001329011447, 3.0764124897994645],\n",
       "    [3.8182047358207454, 1.1047186709885524, 16.570857510200543],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.977459621780545, 4.147095334253251, 4.41731745568797],\n",
       "    [2.1555922808627206, 0.45630854987635844, 19.489526411168697],\n",
       "    [-2.093871589547663, 6.1123717534218684, 1.7406576471201893],\n",
       "    [5.434027643241127, 0.5556985498763585, 8.996596411168696],\n",
       "    [0.2533300201017246, 2.460481738075641, 11.345461601254089],\n",
       "    [1.6392177191372768, 5.857411450123641, 0.1577435888312995],\n",
       "    [4.048140095997879, 3.753848261924359, 18.79473839874591],\n",
       "    [3.541479979898275, 3.8532382619243593, 8.301808398745923],\n",
       "    [2.093871589547665, 6.012981753421868, 12.23358764712019],\n",
       "    [-0.25333009599787765, 2.5598717380756413, 0.8525316012540756],\n",
       "    [1.7009384104523106, 0.3007382465781775, 7.413682352879796],\n",
       "    [1.8173503782194536, 2.1666246657467507, 15.22995254431204],\n",
       "    [-1.977459621780548, 4.047705334253251, 14.910247455687959],\n",
       "    [5.772269621780547, 2.266014665746751, 4.73702254431203],\n",
       "    [-1.6392176432411278, 5.758021450123642, 10.650673588831301],\n",
       "    [5.888681589547639, 0.20134824657817746, 17.906612352879797]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Au',\n",
       "    'Au',\n",
       "    'Au',\n",
       "    'Au',\n",
       "    'Au',\n",
       "    'Au',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I'],\n",
       "   'abc': [7.58962, 7.655394, 20.986801],\n",
       "   'angles': [100.539, 90.0, 119.7162],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.24175,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '32031',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98568.xml target='_blank' >JVASP-98568</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 6.047,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570536',\n",
       "  'search': '-Ag-Au-I-Rb'},\n",
       " {'jid': 'JVASP-86447',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'VCr2C2',\n",
       "  'formation_energy_peratom': -0.22823,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.84762890489589, -1.576279e-10, 0.0],\n",
       "    [-1.423814952973373, 4.592533354794995, -0.0],\n",
       "    [0.0, -0.0, 7.10116099932024]],\n",
       "   'coords': [[4.043629830474238e-06, 3.7140983125120517, 5.32587],\n",
       "    [1.4238159563701698, 0.8784316874879488, 1.77529],\n",
       "    [-1.8352351913362328e-08, 1.2909258010416094, 4.072606511346218],\n",
       "    [1.4238200183523524, 3.30160419895839, 3.028553488653781],\n",
       "    [1.4238200183523524, 3.30160419895839, 0.5220265113462189],\n",
       "    [-1.8352351913362328e-08, 1.2909258010416094, 6.579133488653782],\n",
       "    [2.4955216506067314e-06, 2.2921517434314382, 1.77529],\n",
       "    [1.423817504478349, 2.300378256568563, 5.32587],\n",
       "    [1.423815, 0.0, 3.55058],\n",
       "    [1.423815, 0.0, 0.0]],\n",
       "   'elements': ['V', 'V', 'Cr', 'Cr', 'Cr', 'Cr', 'C', 'C', 'C', 'C'],\n",
       "   'abc': [2.84763, 4.808177, 7.10116],\n",
       "   'angles': [90.0, 90.0, 107.2249],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 950,\n",
       "  'optb88vdw_total_energy': -7.14977,\n",
       "  'epsx': 169.2986,\n",
       "  'epsy': 215.7173,\n",
       "  'epsz': 215.9374,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '20297,43191',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0821,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86447.xml target='_blank' >JVASP-86447</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 6.4,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86447.zip,https://ndownloader.figshare.com/files/25254053',\n",
       "   'OPT-Bandst,JVASP-86447.zip,https://ndownloader.figshare.com/files/24008507',\n",
       "   'DFT-SCF,JVASP-86447.zip,https://ndownloader.figshare.com/files/23567477'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-4253',\n",
       "  'search': '-C-Cr-V'},\n",
       " {'jid': 'JVASP-63924',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MoPd',\n",
       "  'formation_energy_peratom': 1.12931,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.841724602120933, 4.841724602120933],\n",
       "    [4.841724602120933, 0.0, 4.841724602120933],\n",
       "    [4.841724602120933, 4.841724602120933, 0.0]],\n",
       "   'coords': [[6.056135936652002, 3.627308905068021, 3.627308905068021],\n",
       "    [6.056135936652002, 6.056135936652002, 6.056135936652002],\n",
       "    [3.627308905068021, 6.056135936652002, 3.627308905068021],\n",
       "    [3.627308905068021, 3.627308905068021, 6.056135936652002],\n",
       "    [2.42086, 2.42086, 2.42086],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mo', 'Pd'],\n",
       "   'abc': [6.847226, 6.847226, 6.847226],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.487,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.3519,\n",
       "  'epsx': 184.9325,\n",
       "  'epsy': 184.9325,\n",
       "  'epsz': 184.9325,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.0250000000000004,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.3641,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63924.xml target='_blank' >JVASP-63924</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.499,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63924.zip,https://ndownloader.figshare.com/files/24865394',\n",
       "   'OPT-Bandst,JVASP-63924.zip,https://ndownloader.figshare.com/files/23976203',\n",
       "   'DFT-SCF,JVASP-63924.zip,https://ndownloader.figshare.com/files/23471531'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-2a707b83714f6ad6',\n",
       "  'search': '-Ba-Mo-Pd'},\n",
       " {'jid': 'JVASP-97997',\n",
       "  'spg_number': '182',\n",
       "  'spg_symbol': 'P6_322',\n",
       "  'formula': 'AgF3',\n",
       "  'formation_energy_peratom': -1.10348,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.07,\n",
       "  'atoms': {'lattice_mat': [[5.02904577133196, 0.0, -0.0],\n",
       "    [-2.51452288566598, 4.355281392254784, -0.0],\n",
       "    [-0.0, -0.0, 14.989734270505117]],\n",
       "   'coords': [[3.333618592864631e-06, 2.9037684774602184, 3.7474325],\n",
       "    [2.514741854853811, 1.451884238730109, 1.2491441167009316],\n",
       "    [-0.00021185485381132414, 2.9033957612698904, 8.744009116700932],\n",
       "    [0.00021852123521985727, 2.9033957612698904, 13.740585883299069],\n",
       "    [2.5145266663814065, 1.451511522539781, 11.2422975],\n",
       "    [2.514311478764782, 1.451884238730109, 6.245720883299069],\n",
       "    [1.6522152472325842, 2.8605343762035997, -0.00036639812524186244],\n",
       "    [1.7256457031293746, -0.000588683141637078, 9.99351978142431],\n",
       "    [1.6511956176069786, 2.861123059345235, 4.996943014826167],\n",
       "    [0.8633343823930205, 1.4941569406547623, 12.491808014826173],\n",
       "    [3.3034042968706254, 0.0005886831416362069, 2.4986547814243103],\n",
       "    [-0.8623113207363539, 1.4947456237963999, 0.00036639812524186244],\n",
       "    [-1.651189048286385, 2.861123059345235, 2.497921985173827],\n",
       "    [-0.863133010520303, 1.494991464794048, 4.996576616700931],\n",
       "    [-1.6513869894796953, 2.8602885352059486, 12.49144161670093],\n",
       "    [0.8631364431158295, 1.494991464794048, 2.4982883832990685],\n",
       "    [1.7262694536361343, 0.0, 0.0],\n",
       "    [-0.8633309517136132, 1.4941569406547628, 9.992786985173828],\n",
       "    [-1.6522086792636466, 2.8605343762036, 7.495231398125242],\n",
       "    [1.7256457044810294, 0.0005886831416362069, 4.996210218575696],\n",
       "    [3.3034042955189737, -0.000588683141637078, 12.49107521857569],\n",
       "    [0.862314752767415, 1.4947456237963999, 7.494498601874764],\n",
       "    [1.6513935568841704, 2.8602885352059486, 9.993153383299068],\n",
       "    [3.3027805463638624, 0.0, 7.494865]],\n",
       "   'elements': ['Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.02905, 5.029043, 14.98973],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.86541,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '80477',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97997.xml target='_blank' >JVASP-97997</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '182',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 5.003,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-18536',\n",
       "  'search': '-Ag-F'},\n",
       " {'jid': 'JVASP-86505',\n",
       "  'spg_number': '191',\n",
       "  'spg_symbol': 'P6/mmm',\n",
       "  'formula': 'HoCo3B2',\n",
       "  'formation_energy_peratom': -0.53129,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.980658736963934, -2.668121e-10, 0.0],\n",
       "    [-2.4903303689441274, 4.313377567974918, -0.0],\n",
       "    [-0.0, -0.0, 3.0226290094472503]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.49033, 0.0, 1.511315],\n",
       "    [-1.245165, 2.15669, 1.511315],\n",
       "    [1.245165, 2.15669, 1.511315],\n",
       "    [2.490332490329976, 1.437791895540014, 0.0],\n",
       "    [-2.490329976014299e-06, 2.8755881044599865, 0.0]],\n",
       "   'elements': ['Ho', 'Co', 'Co', 'Co', 'B', 'B'],\n",
       "   'abc': [4.98066, 4.980662, 3.02263],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -5.01504,\n",
       "  'epsx': 103.8283,\n",
       "  'epsy': 103.8284,\n",
       "  'epsz': 122.1258,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '153962,613120,44170,87165',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Ho',\n",
       "    'a',\n",
       "    '-117.196',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-117.203',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '234.399'],\n",
       "   ['Co',\n",
       "    'g',\n",
       "    '-13.628',\n",
       "    '0.954',\n",
       "    '-0.0',\n",
       "    '0.954',\n",
       "    '-14.731',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '28.359'],\n",
       "   ['B',\n",
       "    'c',\n",
       "    '3.701',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '3.701',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-7.402']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86505.xml target='_blank' >JVASP-86505</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '191',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 9.292,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86505.zip,https://ndownloader.figshare.com/files/25254395',\n",
       "   'OPT-Bandst,JVASP-86505.zip,https://ndownloader.figshare.com/files/24008897',\n",
       "   'DFT-SCF,JVASP-86505.zip,https://ndownloader.figshare.com/files/23567606'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-5313',\n",
       "  'search': '-B-Co-Ho'},\n",
       " {'jid': 'JVASP-64389',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ZnPb',\n",
       "  'formation_energy_peratom': 0.26196,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.051475273126141, 5.051475273126141],\n",
       "    [5.051475273126141, 0.0, 5.051475273126141],\n",
       "    [5.051475273126141, 5.051475273126141, 0.0]],\n",
       "   'coords': [[6.3050960989547615, 3.797858849565254, 3.797858849565254],\n",
       "    [6.3050960989547615, 6.3050960989547615, 6.3050960989547615],\n",
       "    [3.7978588495652534, 6.3050960989547615, 3.797858849565253],\n",
       "    [3.7978588495652534, 3.7978588495652534, 6.3050960989547615],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.52574, 2.52574, 2.52574]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Zn', 'Pb'],\n",
       "   'abc': [7.143872, 7.143872, 7.143872],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.77355,\n",
       "  'epsx': 145.1491,\n",
       "  'epsy': 145.1491,\n",
       "  'epsz': 145.1491,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6689,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64389.xml target='_blank' >JVASP-64389</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.294,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64389.zip,https://ndownloader.figshare.com/files/24862076',\n",
       "   'OPT-Bandst,JVASP-64389.zip,https://ndownloader.figshare.com/files/23978261',\n",
       "   'DFT-SCF,JVASP-64389.zip,https://ndownloader.figshare.com/files/23473637'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-4df1d4b0c6666833',\n",
       "  'search': '-Ba-Pb-Zn'},\n",
       " {'jid': 'JVASP-64680',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BaLiCa',\n",
       "  'formation_energy_peratom': 0.53975,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.240526606894598, 4.240526606894598],\n",
       "    [4.240526606894598, 0.0, 4.240526606894598],\n",
       "    [4.240526606894598, 4.240526606894598, -0.0]],\n",
       "   'coords': [[6.3607949999999995, 6.3607949999999995, 6.3607949999999995],\n",
       "    [4.24053, 4.24053, 4.24053],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Li', 'Ca'],\n",
       "   'abc': [5.997015, 5.997015, 5.997015],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[0.4, 9.3, 9.3, 0.0, -0.0, 0.0],\n",
       "   [9.3, 0.4, 9.3, 0.0, -0.0, 0.0],\n",
       "   [9.3, 9.3, 0.4, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, -11.2, -0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, -11.2, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, -11.2]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': 0.53302,\n",
       "  'epsx': 62.8767,\n",
       "  'epsy': 62.8767,\n",
       "  'epsz': 62.8767,\n",
       "  'mepsx': 104.0582,\n",
       "  'mepsy': 104.0586,\n",
       "  'mepsz': 104.0581,\n",
       "  'modes': [-53.33,\n",
       "   -0.13,\n",
       "   41.98,\n",
       "   51.86,\n",
       "   87.86,\n",
       "   102.27,\n",
       "   161.87,\n",
       "   162.72,\n",
       "   164.83],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.5671,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64680.xml target='_blank' >JVASP-64680</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.007,\n",
       "  'poisson': 1.53,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64680.zip,https://ndownloader.figshare.com/files/23078567',\n",
       "   'OPT-LOPTICS,JVASP-64680.zip,https://ndownloader.figshare.com/files/24862940',\n",
       "   'OPT-Bandst,JVASP-64680.zip,https://ndownloader.figshare.com/files/23974655',\n",
       "   'TBMBJ,JVASP-64680.zip,https://ndownloader.figshare.com/files/23686628',\n",
       "   'DFT-SCF,JVASP-64680.zip,https://ndownloader.figshare.com/files/23488436'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 6.33,\n",
       "  'shear_modulus_gv': -8.5,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-bc321ac79045193f',\n",
       "  'search': '-Ba-Ca-Li'},\n",
       " {'jid': 'JVASP-64262',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TlCu',\n",
       "  'formation_energy_peratom': 0.4884,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.095940591673138, 5.095940591673138],\n",
       "    [5.095940591673138, 0.0, 5.095940591673138],\n",
       "    [5.095940591673138, 5.095940591673138, -0.0]],\n",
       "   'coords': [[6.371878408398301, 3.8199964956616776, 3.8199964956616776],\n",
       "    [6.371878408398301, 6.371878408398301, 6.371878408398301],\n",
       "    [3.8199964956616776, 6.371878408398301, 3.8199964956616776],\n",
       "    [3.8199964956616776, 3.8199964956616776, 6.371878408398301],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.54797, 2.54797, 2.54797]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Tl', 'Cu'],\n",
       "   'abc': [7.206747, 7.206747, 7.206747],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.018,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': 0.9412,\n",
       "  'epsx': 168.6711,\n",
       "  'epsy': 168.6711,\n",
       "  'epsz': 168.6711,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.008,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.696,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64262.xml target='_blank' >JVASP-64262</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.127,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64262.zip,https://ndownloader.figshare.com/files/24861647',\n",
       "   'OPT-Bandst,JVASP-64262.zip,https://ndownloader.figshare.com/files/23978066',\n",
       "   'DFT-SCF,JVASP-64262.zip,https://ndownloader.figshare.com/files/23473115'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-25f1488f780e262c',\n",
       "  'search': '-Ba-Cu-Tl'},\n",
       " {'jid': 'JVASP-97812',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'Sb2S3O12',\n",
       "  'formation_energy_peratom': -1.35712,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.165,\n",
       "  'atoms': {'lattice_mat': [[4.748635048167815, 0.0, 0.0],\n",
       "    [0.0, 12.82298159823035, -2.4656426977694728],\n",
       "    [0.0, 0.0354619951878063, 14.465742656701318]],\n",
       "   'coords': [[1.9583938664811937, 11.868919109781356, 1.822587156729071],\n",
       "    [1.4722458851902285, 10.633566092742152, 11.459687200115702],\n",
       "    [3.84656588519023, 8.654093907257845, 6.540462799884299],\n",
       "    [3.27639411480977, 2.2248739072578667, 0.5404127998842827],\n",
       "    [4.332713866481196, 7.383280890218643, 1.7118228432709368],\n",
       "    [0.41592613351880436, 5.475159109781356, 10.288277156729064],\n",
       "    [2.7902461335188042, 0.9895208902186444, 10.177512843270936],\n",
       "    [0.9020741148097706, 4.204346092742136, 5.459637200115712],\n",
       "    [4.100262563916066, 12.085201128828249, -0.7504297363867425],\n",
       "    [1.72594256391607, 7.16699887117175, 4.284839736386738],\n",
       "    [3.022697436083934, 5.691441128828271, 7.715260263613247],\n",
       "    [3.918332259984842, 8.380058038106839, 10.284479012301457],\n",
       "    [1.544012259984842, 10.90760196189316, 7.715670987698543],\n",
       "    [0.6483774360839293, 0.7732388711717341, 12.750529736386753],\n",
       "    [3.204627740015158, 1.9508380381068413, 4.284429012301457],\n",
       "    [2.6515045469871406, 4.339027793237064, 12.123223991430784],\n",
       "    [0.277184546987142, 2.1256522067629415, 8.342566008569216],\n",
       "    [2.0971354530128576, 8.519412206762949, -0.12312399143079081],\n",
       "    [4.471455453012859, 10.73278779323705, 3.6575339914307907],\n",
       "    [0.8303077400151588, 4.478381961893156, 1.7156209876985435],\n",
       "    [1.900129565837409, 5.630606020394979, 11.94287336882034],\n",
       "    [2.5985796872121103, 1.7571278152158811, 2.9599756267874833],\n",
       "    [0.22425968721211442, 4.672092184784125, 3.0400743732125113],\n",
       "    [2.150060312787885, 11.101312184784113, 9.04012437321252],\n",
       "    [4.52438031278789, 8.186347815215886, 8.96002562678748],\n",
       "    [2.7048038497441866, 0.8249408851483002, 5.1893883364842885],\n",
       "    [4.418156150255813, 7.2541608851482975, 11.189438336484272],\n",
       "    [2.0438361502558164, 12.033499114851702, 6.810711663515728],\n",
       "    [2.709130847383088, 3.2342275203453927, 4.93794698873158],\n",
       "    [0.3348108473830908, 3.1949924796546134, 1.0621030112684124],\n",
       "    [2.03950915261691, 9.624212479654613, 7.062153011268413],\n",
       "    [4.274449565837405, 0.8340739796050206, 8.522916631179662],\n",
       "    [0.33048384974418626, 5.604279114851696, 0.8106616635157208],\n",
       "    [0.08850435218064, 10.82452905959399, 7.723957531371717],\n",
       "    [4.101724860128729, 12.006330815929408, 0.7490624834795779],\n",
       "    [2.580153213825062, 3.921596695708187, 13.528026788699927],\n",
       "    [1.727404860128733, 7.2458691840705916, 2.785347516520421],\n",
       "    [0.6469151398712683, 0.8521091840706797, 11.25103751652041],\n",
       "    [3.021235139871271, 5.612570815929414, 9.214752483479572],\n",
       "    [0.21109394527807748, 10.952607383155453, -1.225976953092915],\n",
       "    [2.5854139452780793, 8.299592616844546, 4.760386953092917],\n",
       "    [4.53754605472192, 1.905832616844543, 13.226076953092914],\n",
       "    [2.1632260547219238, 4.558847383155454, 7.2397130469070845],\n",
       "    [2.71869987009599, 11.988167900871165, -1.2457004449937268],\n",
       "    [0.3443798700959889, 7.264032099128833, 4.780110444993725],\n",
       "    [2.029940129904008, 0.8702720991288381, 13.245800444993728],\n",
       "    [4.40426012990401, 5.594407900871164, 7.219989555006272],\n",
       "    [4.70260169230838, 0.5657360205951157, 1.2927615785474034],\n",
       "    [2.328281692308381, 5.863483979404884, 4.707288421452596],\n",
       "    [0.04603830769162015, 12.292703979404884, 10.707338421452594],\n",
       "    [0.47419043416258977, 12.024366020394979, 3.477183368820352],\n",
       "    [2.4203583076916195, 6.994956020595115, 7.292811578547407],\n",
       "    [2.462824352180636, 8.463130940406009, 10.276192468628285],\n",
       "    [2.28581564781936, 4.3953090595939885, 1.7239075313717238],\n",
       "    [4.660135647819364, 2.0339109404060145, 4.276142468628274],\n",
       "    [0.27430639999433903, 9.758254775129009, 2.700612915638466],\n",
       "    [2.6486263999943382, 9.49394522487099, 0.8337970843615347],\n",
       "    [4.474333600005662, 3.1001852248709896, 9.299487084361536],\n",
       "    [2.1000136000056604, 3.36449477512901, 11.166302915638465],\n",
       "    [2.9906351989539575, 10.973051163421315, 3.3834814341374218],\n",
       "    [0.6163151989539528, 8.279148836578683, 0.15092856586257272],\n",
       "    [1.7580048010460467, 1.885388836578684, 8.616618565862574],\n",
       "    [4.1323248010460425, 4.579291163421311, 11.849171434137428],\n",
       "    [4.542806786174938, 10.315356695708182, 5.0623367886999375],\n",
       "    [2.1684867861749395, 8.936843304291816, -1.5279267886999401],\n",
       "    [0.20583321382506078, 2.5430833042918133, 6.937763211300073],\n",
       "    [4.413829152616912, 9.663447520345388, 10.937996988731587],\n",
       "    [2.8485104341625944, 7.227833979605021, 0.057226631179648026]],\n",
       "   'elements': ['Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.74864, 13.057879, 14.465783],\n",
       "   'angles': [100.7437, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.31835,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '618',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97812.xml target='_blank' >JVASP-97812</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.008,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 68,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-27339',\n",
       "  'search': '-O-S-Sb'},\n",
       " {'jid': 'JVASP-98361',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'Tm2ZnS4',\n",
       "  'formation_energy_peratom': -1.8416,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.329,\n",
       "  'atoms': {'lattice_mat': [[6.287939357613249, -0.0, 0.0],\n",
       "    [-0.0, 7.756050514630162, 0.0],\n",
       "    [0.0, 0.0, 13.327122408742333]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 3.878025, 0.0],\n",
       "    [3.14397, 3.878025, 6.66356],\n",
       "    [6.262398368810681, 5.8170375, 9.786607551053406],\n",
       "    [3.118428368810682, 1.9390125, 10.204072448946595],\n",
       "    [0.02554163118931828, 1.9390125, 3.5405124489465947],\n",
       "    [3.169511631189319, 5.8170375, 3.1230475510534044],\n",
       "    [3.14397, 0.0, 6.66356],\n",
       "    [2.5891262492752296, 5.8170375, 12.098388973432082],\n",
       "    [5.733096249275229, 1.9390125, 7.892291026567919],\n",
       "    [3.698813750724771, 1.9390125, 1.228731026567919],\n",
       "    [0.5548437507247708, 5.8170375, 5.434828973432082],\n",
       "    [4.549755729725037, 5.8170375, 5.46314379106024],\n",
       "    [1.4057857297250385, 1.9390125, 1.2004162089397608],\n",
       "    [1.5169150696860159, 3.9564364583462237, 11.076177045524354],\n",
       "    [1.5433910021161545, 5.8170375, 7.6187837486129855],\n",
       "    [4.6873610021161545, 1.9390125, 12.371896251387016],\n",
       "    [4.744548997883846, 1.9390125, 5.708336251387013],\n",
       "    [1.600578997883844, 5.8170375, 0.9552237486129868],\n",
       "    [4.660885069686015, 0.07841145834622204, 8.914502954475648],\n",
       "    [1.5169150696860159, 7.677638541653776, 11.076177045524354],\n",
       "    [1.627054930313983, 3.9564364583462237, 4.412617045524355],\n",
       "    [4.771024930313986, 3.799613541653779, 2.250942954475647],\n",
       "    [1.627054930313983, 7.677638541653776, 4.412617045524355],\n",
       "    [4.771024930313986, 0.07841145834622204, 2.250942954475647],\n",
       "    [4.660885069686015, 3.799613541653779, 8.914502954475648],\n",
       "    [4.882154270274963, 5.8170375, 12.12670379106024],\n",
       "    [1.7381842702749621, 1.9390125, 7.86397620893976]],\n",
       "   'elements': ['Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Zn',\n",
       "    'Zn',\n",
       "    'Zn',\n",
       "    'Zn',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [6.28794, 7.75605, 13.32712],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.48491,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '67111',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0061,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98361.xml target='_blank' >JVASP-98361</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.432,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-17043',\n",
       "  'search': '-S-Tm-Zn'},\n",
       " {'jid': 'JVASP-98504',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'Mn3Se3O10',\n",
       "  'formation_energy_peratom': -1.18451,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.465603682913184,\n",
       "     4.31016165e-08,\n",
       "     2.3810188538273853],\n",
       "    [2.351568333126839, 6.920461062946396, 3.5834778002885606],\n",
       "    [0.1657299635273315, -0.1353132685550304, 9.519074798465653]],\n",
       "   'coords': [[1.1757891140299899, 3.4602230795400177, 1.7917387975400032],\n",
       "    [4.40858911402999, 3.4602230795400177, 2.982248797540003],\n",
       "    [6.147126018095824, 5.688958204457526, 13.21494318326785],\n",
       "    [2.8357738161741795, 1.0961919308524735, 2.2686172976621775],\n",
       "    [0.08286735156999411, -0.06764807954001731, 4.759538583479991],\n",
       "    [3.3156673515699944, -0.06764807954001731, 5.95004858347999],\n",
       "    [5.901668801346974, 0.471509825073582, 3.9123532781681325],\n",
       "    [7.128092163846031, 3.9613146203849494, 10.551139128055686],\n",
       "    [1.8548076704239709, 2.8238355149250483, 4.9324213528743375],\n",
       "    [4.166378142062711, 1.9651367449875758, 8.624518472467983],\n",
       "    [4.816521857937287, 4.820013255012425, 6.859051527532018],\n",
       "    [3.0812311986530245, 6.3136401749264195, 11.571216721831798],\n",
       "    [7.279088046770292, 3.443900995705185, 6.08041388353527],\n",
       "    [1.7038117874997094, 3.3412491396048134, 9.403146597394755],\n",
       "    [5.535777356009801, 3.341249139853322, 10.814305137703888],\n",
       "    [3.4471226439902036, 3.443900860146677, 4.669264862296114],\n",
       "    [5.910851887128029, 3.9751900524678265, 3.8874215671434564],\n",
       "    [3.1725944530929517, 1.4055685698183267, 7.319585959043762],\n",
       "    [3.21376856621323, 5.379581430334536, 7.207784077830107],\n",
       "    [8.123134412949602, 5.301710282480842, 13.872650614574338],\n",
       "    [4.766398281460903, 1.4834397175631109, 3.0495748200557613],\n",
       "    [0.8597655870503966, 1.4834397175191547, 1.6109193854256612],\n",
       "    [4.216495087209114, 5.301710417746891, 12.43398327985427],\n",
       "    [5.266058863075214, 6.067866890995574, 5.638375650352101],\n",
       "    [3.7168539023947513, 0.7172832443144258, 9.84518959261791],\n",
       "    [6.901743660122516, 5.652907983005391, 11.165775716776997],\n",
       "    [2.0811498742774477, 1.1322420169946088, 4.317791902202989],\n",
       "    [3.681677678084512, 6.214505090340677, 9.940707590827056],\n",
       "    [5.301222487645488, 0.570644774349321, 5.542871928242919],\n",
       "    [3.0720481128719705, 2.809959947532176, 11.596148432856545],\n",
       "    [5.769131433786767, 1.405568569665464, 8.275785922169886],\n",
       "    [5.8103057126370485, 5.379581294871674, 8.163993560026285]],\n",
       "   'elements': ['Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.890083, 8.140269, 9.521474],\n",
       "   'angles': [64.3386, 68.7881, 64.9626],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.59406,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 17.298000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '75509',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1366,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98504.xml target='_blank' >JVASP-98504</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.383,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 32,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-505203',\n",
       "  'search': '-Mn-O-Se'},\n",
       " {'jid': 'JVASP-64103',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Ba2TiSe',\n",
       "  'formation_energy_peratom': -0.18398,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.094435914392095, 4.094435914392095],\n",
       "    [4.094435914392095, -0.0, 4.094435914392095],\n",
       "    [4.094435914392095, 4.094435914392095, -0.0]],\n",
       "   'coords': [[6.14166, 6.14166, 6.14166],\n",
       "    [2.04722, 2.04722, 2.04722],\n",
       "    [4.09444, 4.09444, 4.09444],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ti', 'Se'],\n",
       "   'abc': [5.790413, 5.790413, 5.790413],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.62,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -1.75844,\n",
       "  'epsx': 155.8767,\n",
       "  'epsy': 155.8767,\n",
       "  'epsz': 155.8767,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.444,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.912,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64103.xml target='_blank' >JVASP-64103</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.856,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64103.zip,https://ndownloader.figshare.com/files/24861089',\n",
       "   'OPT-Bandst,JVASP-64103.zip,https://ndownloader.figshare.com/files/23977340',\n",
       "   'DFT-SCF,JVASP-64103.zip,https://ndownloader.figshare.com/files/23472416'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-e751377e399e581f',\n",
       "  'search': '-Ba-Se-Ti'},\n",
       " {'jid': 'JVASP-42809',\n",
       "  'spg_number': '5',\n",
       "  'spg_symbol': 'C2',\n",
       "  'formula': 'CoOF',\n",
       "  'formation_energy_peratom': -1.46129,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.452327579413091,\n",
       "     -0.0076149566125452,\n",
       "     -0.0003037927587754],\n",
       "    [-0.0076149566125452, 4.452327579413091, -0.0003037927587754],\n",
       "    [-0.0009353828681426, -0.0009353828681426, 11.855671828983278]],\n",
       "   'coords': [[4.33748022345511, 4.270143246578742, -0.014804089246060213],\n",
       "    [0.17434175342125816, 0.10700477654489221, 2.9781215892460597],\n",
       "    [4.3706328893562745, 4.285711856158103, 5.944159539519852],\n",
       "    [0.1578331438418982, 0.07291211064372537, 8.874827960480149],\n",
       "    [2.3971152845245927, 2.0473697154754062, 1.48165875],\n",
       "    [2.1036023779365323, 2.339942622063467, 7.40949375],\n",
       "    [2.1310407339858517, 2.35366086462902, 4.466219947073488],\n",
       "    [2.0898841353709807, 2.31250426601415, 10.352767552926514],\n",
       "    [3.6849812130935344, 0.7595037869064657, 1.48165875],\n",
       "    [3.004095522442691, 3.0711386112738674, 5.948934456863411],\n",
       "    [3.060539427211121, 2.980412669408197, -0.021933587485145133],\n",
       "    [1.3724063887261329, 1.4394494775573092, 8.870053043136588],\n",
       "    [1.4640723305918038, 1.3839455727888783, 2.9852510874851452],\n",
       "    [0.8200868866206796, 3.6072739435685635, 10.337347375079718],\n",
       "    [0.8362710564314373, 3.623458113379323, 4.4816401249202835],\n",
       "    [0.8261179864393828, 3.6174270135606186, 7.40949375],\n",
       "    [1.0226061392607653, 3.4218788607392354, 1.48165875],\n",
       "    [1.284514058934988, 1.1890133269744454, 11.834291354130645],\n",
       "    [1.2115106482379276, 1.2882810394242186, 5.946705079673084],\n",
       "    [3.2545316730255567, 3.1590309410650113, 2.984696145869355],\n",
       "    [3.1552639605757804, 3.23203435176207, 8.872282420326917],\n",
       "    [3.5337818236185408, 0.9097631763814599, 7.40949375],\n",
       "    [3.4965608709337808, 0.9069810680966606, 4.526431979860727],\n",
       "    [3.5365639319033395, 0.9469841290662195, 10.29255552013927]],\n",
       "   'elements': ['Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.452337, 4.452337, 11.85567],\n",
       "   'angles': [90.0084, 90.0084, 90.1959],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -3.92247,\n",
       "  'epsx': 166.0457,\n",
       "  'epsy': 166.0457,\n",
       "  'epsz': 197.1626,\n",
       "  'mepsx': 298.8941,\n",
       "  'mepsy': 298.8942,\n",
       "  'mepsz': 373.971,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 12.712,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -26.91333333333333,\n",
       "  'p-Seebeck': -28.656666666666666,\n",
       "  'n-powerfact': 88.07000000000001,\n",
       "  'p-powerfact': 96.19333333333333,\n",
       "  'ncond': 116050.49666666666,\n",
       "  'pcond': 115233.26666666666,\n",
       "  'nkappa': 125984483666666.7,\n",
       "  'pkappa': 126176842666666.62,\n",
       "  'ehull': 0.0143,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42809.xml target='_blank' >JVASP-42809</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '5',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.309,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-42809.zip,https://ndownloader.figshare.com/files/24810992',\n",
       "   'OPT-Bandst,JVASP-42809.zip,https://ndownloader.figshare.com/files/23939972',\n",
       "   'TBMBJ,JVASP-42809.zip,https://ndownloader.figshare.com/files/23672060',\n",
       "   'DFT-SCF,JVASP-42809.zip,https://ndownloader.figshare.com/files/23368358'],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-853161',\n",
       "  'search': '-Co-F-O'},\n",
       " {'jid': 'JVASP-64055',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TaSn',\n",
       "  'formation_energy_peratom': 0.86183,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.919946364064823, 4.919946364064823],\n",
       "    [4.919946364064823, 0.0, 4.919946364064823],\n",
       "    [4.919946364064823, 4.919946364064823, 0.0]],\n",
       "   'coords': [[6.148456442009518, 3.691448477940504, 3.691448477940504],\n",
       "    [6.148456442009518, 6.148456442009518, 6.148456442009518],\n",
       "    [3.691448477940504, 6.148456442009518, 3.691448477940504],\n",
       "    [3.691448477940504, 3.691448477940504, 6.148456442009518],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.459975, 2.459975, 2.459975]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ta', 'Sn'],\n",
       "   'abc': [6.95786, 6.95786, 6.95786],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.794,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.50425,\n",
       "  'epsx': 222.7017,\n",
       "  'epsy': 222.7017,\n",
       "  'epsz': 222.7017,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.08,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.2046,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64055.xml target='_blank' >JVASP-64055</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.919,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64055.zip,https://ndownloader.figshare.com/files/24860906',\n",
       "   'OPT-Bandst,JVASP-64055.zip,https://ndownloader.figshare.com/files/23977049',\n",
       "   'DFT-SCF,JVASP-64055.zip,https://ndownloader.figshare.com/files/23472170'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-b476964ae1d5c483',\n",
       "  'search': '-Ba-Sn-Ta'},\n",
       " {'jid': 'JVASP-64459',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CrTe',\n",
       "  'formation_energy_peratom': 0.39954,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.1400471109746695, 5.1400471109746695],\n",
       "    [5.1400471109746695, -0.0, 5.1400471109746695],\n",
       "    [5.1400471109746695, 5.1400471109746695, 0.0]],\n",
       "   'coords': [[6.424693028954213, 3.855406971045823, 3.855406971045823],\n",
       "    [6.424693028954213, 6.424693028954213, 6.424693028954213],\n",
       "    [3.855406971045823, 6.424693028954213, 3.855406971045823],\n",
       "    [3.855406971045823, 3.855406971045823, 6.424693028954213],\n",
       "    [2.570025, 2.570025, 2.570025],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Cr', 'Te'],\n",
       "   'abc': [7.269128, 7.269128, 7.269128],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.62,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.64868,\n",
       "  'epsx': 131.1857,\n",
       "  'epsy': 131.1857,\n",
       "  'epsz': 131.1857,\n",
       "  'mepsx': 43.6972,\n",
       "  'mepsy': 51.6771,\n",
       "  'mepsz': 54.0202,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.965,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0354,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64459.xml target='_blank' >JVASP-64459</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.456,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64459.zip,https://ndownloader.figshare.com/files/24862343',\n",
       "   'OPT-Bandst,JVASP-64459.zip,https://ndownloader.figshare.com/files/23973917',\n",
       "   'TBMBJ,JVASP-64459.zip,https://ndownloader.figshare.com/files/23686478',\n",
       "   'DFT-SCF,JVASP-64459.zip,https://ndownloader.figshare.com/files/23473922'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-67f4fd087f108e46',\n",
       "  'search': '-Ba-Cr-Te'},\n",
       " {'jid': 'JVASP-42415',\n",
       "  'spg_number': '1',\n",
       "  'spg_symbol': 'P1',\n",
       "  'formula': 'V6O7F5',\n",
       "  'formation_energy_peratom': -2.69032,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.647949191135775,\n",
       "     -0.0095771446860084,\n",
       "     -0.0020962271405783],\n",
       "    [0.2268430810298913, 5.537004681587802, 0.0356746873473576],\n",
       "    [0.2181160921770472, 0.5698256027237731, 7.58261521378191]],\n",
       "   'coords': [[2.8141560086078528, 5.080502694195179, 4.987170195793359],\n",
       "    [2.5937461217300344, 2.739501144471134, 0.09962453706463949],\n",
       "    [2.3916561330548665, 1.1053072912834705, 2.5843378381290085],\n",
       "    [4.816386308639375, 2.1847817264425142, 5.135368882862135],\n",
       "    [4.852920128894606, 3.8378258804980985, 2.4540164598558136],\n",
       "    [4.872063552790577, 6.043539362579263, 7.580813020767288],\n",
       "    [1.5619225806966142, 2.693526019809647, 1.7992106500512557],\n",
       "    [1.5212655306067335, 1.0857924665752554, 4.309463708924491],\n",
       "    [3.5905849826358813, 5.028748505081705, 3.2865209159492954],\n",
       "    [3.3218457591073705, 1.1439992733007451, 0.802404498834284],\n",
       "    [3.8853255136724183, 0.6415822497410475, 5.819877708282393],\n",
       "    [3.919993604771415, 3.9111498904780513, 0.7660273584078788],\n",
       "    [3.511016538786029, 3.4476043146308797, 5.830800818176666],\n",
       "    [1.194513844140331, 2.157454497721933, 6.88137943766921],\n",
       "    [3.884091986353625, 2.2705541162654415, 3.320567804970142],\n",
       "    [1.7777528262788402, 4.958806640647246, 6.84246724940197],\n",
       "    [1.2178813560739052, 5.450878563893809, 1.748567352689866],\n",
       "    [1.1944106701594872, 3.847806472064498, 4.311746124680276]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.64796, 5.541759, 7.607129],\n",
       "   'angles': [85.2716, 88.3916, 87.7723],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -5.81667,\n",
       "  'epsx': 129.2461,\n",
       "  'epsy': 164.9103,\n",
       "  'epsz': 196.4621,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 10.204999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 15.406666666666666,\n",
       "  'p-Seebeck': 15.583333333333334,\n",
       "  'n-powerfact': 477.81,\n",
       "  'p-powerfact': 486.1733333333334,\n",
       "  'ncond': 153063.57666666666,\n",
       "  'pcond': 152860.52333333335,\n",
       "  'nkappa': 178667065000000.1,\n",
       "  'pkappa': 179177906333333.28,\n",
       "  'ehull': 0.0251,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42415.xml target='_blank' >JVASP-42415</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '1',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 4.364,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-42415.zip,https://ndownloader.figshare.com/files/24809489',\n",
       "   'OPT-Bandst,JVASP-42415.zip,https://ndownloader.figshare.com/files/23938364',\n",
       "   'DFT-SCF,JVASP-42415.zip,https://ndownloader.figshare.com/files/23376275'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-782677',\n",
       "  'search': '-F-O-V'},\n",
       " {'jid': 'JVASP-85467',\n",
       "  'spg_number': '186',\n",
       "  'spg_symbol': 'P6_3mc',\n",
       "  'formula': 'FeS',\n",
       "  'formation_energy_peratom': -0.38059,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.596915774534723, 0.0, -0.0],\n",
       "    [-3.2984578872673613, 5.713097096506381, 0.0],\n",
       "    [-0.0, 0.0, 5.19451786400431]],\n",
       "   'coords': [[1.8802863358452997, 2.723149569463656, 0.07581630680519066],\n",
       "    [4.716633664154747, 2.723149569463656, 0.07581630680519066],\n",
       "    [0.0, 0.0, 2.3356585467881894],\n",
       "    [1.4181736641547005, 2.9899504305363434, 2.673076306805191],\n",
       "    [3.298460000000023, 0.26680086107264667, 0.07581630680519066],\n",
       "    [0.0, 0.0, 4.93291854678819],\n",
       "    [-1.418173664154747, 2.9899504305363434, 2.673076306805191],\n",
       "    [-2.3822257196754582e-14, 5.446299138927354, 2.673076306805191],\n",
       "    [2.3005852682302284e-14, 1.9089526137693462, 1.1957147376291084],\n",
       "    [-1.6452584530951242, 4.7586236931153065, 1.1957147376291084],\n",
       "    [3.298459999999975, 3.8041473862306554, 3.792974737629108],\n",
       "    [1.6452584530951715, 4.7586236931153065, 1.1957147376291084],\n",
       "    [3.298463298459968, 1.9043647623000184, 1.5116653199089585],\n",
       "    [1.6532015469048285, 0.9544763068846931, 3.792974737629108],\n",
       "    [4.9437184530951255, 0.9544763068846931, 3.792974737629108],\n",
       "    [-3.2984599682588112e-06, 3.8087352376999815, 4.108925319908958]],\n",
       "   'elements': ['Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [6.59692, 6.59692, 5.19452],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -3.91731,\n",
       "  'epsx': 141.2612,\n",
       "  'epsy': 141.2613,\n",
       "  'epsz': 118.2996,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '68848,87503,87502,68847',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2007,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85467.xml target='_blank' >JVASP-85467</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '186',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 5.965,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85467.zip,https://ndownloader.figshare.com/files/25254881',\n",
       "   'OPT-Bandst,JVASP-85467.zip,https://ndownloader.figshare.com/files/24008024',\n",
       "   'DFT-SCF,JVASP-85467.zip,https://ndownloader.figshare.com/files/23546078'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-616476',\n",
       "  'search': '-Fe-S'},\n",
       " {'jid': 'JVASP-89269',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'EuSbO4',\n",
       "  'formation_energy_peratom': -2.55245,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.37,\n",
       "  'atoms': {'lattice_mat': [[5.454590982353622, 0.0, 0.0],\n",
       "    [0.0, 7.516034427566557, -1.236631199694933],\n",
       "    [0.0, 0.0524330896806542, 7.658334575974516]],\n",
       "   'coords': [[4.220830506691764, 2.968760065648542, 0.6265962212967098],\n",
       "    [1.4935355066917642, 0.8416849343514581, 6.41341877870329],\n",
       "    [1.2337594933082356, 4.599699934351458, 5.79510377870329],\n",
       "    [3.961054493308235, 6.726775065648542, 0.008281221296709915],\n",
       "    [1.4727384192743613, 1.474365355299308, 2.341833724662108],\n",
       "    [4.200033419274361, 2.3360796447006926, 4.698181275337896],\n",
       "    [3.981851580725638, 6.094094644700691, 4.0798662753378965],\n",
       "    [1.254556580725639, 5.232380355299307, 1.723518724662108],\n",
       "    [5.348456902505224, 2.5091759018709707, 6.363885607451928],\n",
       "    [2.621161902505223, 1.3012690981290291, 0.6761293925480726],\n",
       "    [2.0519856924494553, 7.079228174982979, 1.37743224371958],\n",
       "    [4.779280692449456, 4.24724682501702, 4.425952756280418],\n",
       "    [3.402604307550543, 0.48923182501702234, 5.044267756280418],\n",
       "    [0.6753093075505429, 3.3212131749829776, 1.9957472437195802],\n",
       "    [2.209893951803037, 5.238939422465268, 3.485130181818874],\n",
       "    [2.7351689298956194, 4.691440635580349, 0.5506372958329857],\n",
       "    [3.2446960481969636, 2.3295205775347303, 2.9365698181811264],\n",
       "    [0.517401048196963, 1.4809244224652705, 4.1034451818188735],\n",
       "    [2.833428097494776, 6.26719090187097, 5.745570607451928],\n",
       "    [0.00787392989561858, 6.63503436441965, 5.252747704167015],\n",
       "    [2.719421070104382, 2.8770193644196493, 5.871062704167015],\n",
       "    [5.4467160701043795, 0.9334256355803512, 1.1689522958329854],\n",
       "    [4.937188951803036, 6.087535577534732, 2.3182548181811264],\n",
       "    [0.10613309749477619, 5.05928409812903, 0.057814392548072406]],\n",
       "   'elements': ['Eu',\n",
       "    'Eu',\n",
       "    'Eu',\n",
       "    'Eu',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.45459, 7.617083, 7.658509],\n",
       "   'angles': [98.9511, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 1.72,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[291.9, 100.6, 100.2, -0.0, -17.3, 0.0],\n",
       "   [100.6, 282.4, 84.2, -0.0, -11.3, 0.0],\n",
       "   [100.2, 84.2, 228.8, 0.0, -10.1, 0.0],\n",
       "   [0.0, -0.0, 0.0, 98.3, -0.0, -16.7],\n",
       "   [-17.3, -11.3, -10.1, -0.0, 58.9, 0.0],\n",
       "   [0.0, 0.0, 0.0, -16.7, 0.0, 1.5]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.38461,\n",
       "  'epsx': 4.6435,\n",
       "  'epsy': 4.6002,\n",
       "  'epsz': 4.4838,\n",
       "  'mepsx': 3.8135,\n",
       "  'mepsy': 3.721,\n",
       "  'mepsz': 3.671,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '245019',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89269.xml target='_blank' >JVASP-89269</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 7.137,\n",
       "  'poisson': 0.41,\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 152.57,\n",
       "  'shear_modulus_gv': 66.28,\n",
       "  'mbj_bandgap': 3.398,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-510637',\n",
       "  'search': '-Eu-O-Sb'},\n",
       " {'jid': 'JVASP-48782',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Li6MnF8',\n",
       "  'formation_energy_peratom': -2.83098,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-4.079757242307174, 4.079757242307174, -0.0],\n",
       "    [4.079757242307174, 0.0, 4.079757242307174],\n",
       "    [4.079757242307174, 4.079757242307174, -0.0]],\n",
       "   'coords': [[-2.03988, 2.03988, 0.0],\n",
       "    [0.0, 2.03988, 2.03988],\n",
       "    [2.03988, 2.03988, 0.0],\n",
       "    [2.03988, 4.07976, 2.03988],\n",
       "    [2.03988, 0.0, 2.03988],\n",
       "    [4.07976, 2.03988, 2.03988],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-2.1002360193630585, 4.079759999999999, 0.0],\n",
       "    [-8.159519978357441e-06, 4.079759999999999, 2.10022785984308],\n",
       "    [-1.169846141311657e-17, 1.9795239806369407, 0.0],\n",
       "    [1.0501048618681167e-16, 6.179996019363058, 0.0],\n",
       "    [2.03988, 2.03988, 2.03988],\n",
       "    [2.03988, 6.11964, 2.03988],\n",
       "    [2.1002360193630585, 4.079759999999999, 0.0],\n",
       "    [4.079768159519979, 4.079759999999999, 1.9795321401569204]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.769652, 5.769652, 5.769652],\n",
       "   'angles': [60.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -3.47151,\n",
       "  'epsx': 2.6181,\n",
       "  'epsy': 2.6181,\n",
       "  'epsz': 2.6181,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.9570000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 59.03,\n",
       "  'p-Seebeck': 55.59666666666667,\n",
       "  'n-powerfact': 51.49,\n",
       "  'p-powerfact': 46.28,\n",
       "  'ncond': 14776.833333333334,\n",
       "  'pcond': 14973.013333333334,\n",
       "  'nkappa': 4004870400000.0,\n",
       "  'pkappa': 3702701466666.67,\n",
       "  'ehull': 0.2018,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48782.xml target='_blank' >JVASP-48782</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.039,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48782.zip,https://ndownloader.figshare.com/files/24828839',\n",
       "   'OPT-Bandst,JVASP-48782.zip,https://ndownloader.figshare.com/files/23945114',\n",
       "   'DFT-SCF,JVASP-48782.zip,https://ndownloader.figshare.com/files/23420309'],\n",
       "  'nat': 15,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764758',\n",
       "  'search': '-F-Li-Mn'},\n",
       " {'jid': 'JVASP-107742',\n",
       "  'spg_number': '187',\n",
       "  'spg_symbol': 'P-6m2',\n",
       "  'formula': 'Sm2Ge3',\n",
       "  'formation_energy_peratom': -0.56672,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.3865226395000105, -6.3684645e-09, 3e-16],\n",
       "    [-2.1932608226940578, 3.7988403270579205, 3e-16],\n",
       "    [-0.0, -0.0, 7.435391070788508]],\n",
       "   'coords': [[2.1932599999999844, 1.2662800000000092, 5.4231315731686],\n",
       "    [2.1932599999999844, 1.2662800000000092, 2.0122584268314005],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.563077963358713e-14, 2.5325599999999913, 3.717695],\n",
       "    [1.563077963358713e-14, 2.5325599999999913, 0.0]],\n",
       "   'elements': ['Sm', 'Sm', 'Ge', 'Ge', 'Ge'],\n",
       "   'abc': [4.38652, 4.386522, 7.43539],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.02057,\n",
       "  'epsx': 47.8611,\n",
       "  'epsy': 47.8611,\n",
       "  'epsz': 46.7729,\n",
       "  'mepsx': 64.4903,\n",
       "  'mepsy': 68.7776,\n",
       "  'mepsz': 53.2879,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.218,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107742.xml target='_blank' >JVASP-107742</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '187',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 6.951,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1219196',\n",
       "  'search': '-Ge-Sm'},\n",
       " {'jid': 'JVASP-98097',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'Zr3Al3C5',\n",
       "  'formation_energy_peratom': -0.68678,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.353611467963237, -1.48421e-11, 0.0],\n",
       "    [-1.6768057290073184, 2.9043127244054343, -0.0],\n",
       "    [0.0, -0.0, 27.7283063245144]],\n",
       "   'coords': [[-5.0101399836593664e-06,\n",
       "     1.9362076347699908,\n",
       "     25.080481716715525],\n",
       "    [1.6768050101399838, 0.9681023652300094, 2.635912756589478],\n",
       "    [0.0, 0.0, 27.722324442229432],\n",
       "    [-5.0101399836593664e-06, 1.9362076347699908, 16.500067756589477],\n",
       "    [0.0, 0.0, 13.858169442229434],\n",
       "    [1.6768050101399838, 0.9681023652300094, 11.216326716715521],\n",
       "    [0.0, 0.0, 20.790318039136306],\n",
       "    [-5.0101399836593664e-06, 1.9362076347699908, 8.951317082229462],\n",
       "    [1.6768050101399838, 0.9681023652300094, 18.76523257417681],\n",
       "    [1.6768050101399838, 0.9681023652300094, 22.815472082229462],\n",
       "    [0.0, 0.0, 6.926163039136297],\n",
       "    [-5.0101399836593664e-06, 1.9362076347699908, 4.901077574176807],\n",
       "    [-5.0101399836593664e-06, 1.9362076347699908, 6.926210709072104],\n",
       "    [1.6768050101399838, 0.9681023652300094, 26.33693604124208],\n",
       "    [1.6768050101399838, 0.9681023652300094, 15.243566023283636],\n",
       "    [0.0, 0.0, 9.64064754437085],\n",
       "    [0.0, 0.0, 18.075906265170826],\n",
       "    [1.6768050101399838, 0.9681023652300094, 20.79036570907211],\n",
       "    [-5.0101399836593664e-06, 1.9362076347699908, 1.3794110232836363],\n",
       "    [-5.0101399836593664e-06, 1.9362076347699908, 12.472781041242072],\n",
       "    [0.0, 0.0, 4.211751265170816],\n",
       "    [0.0, 0.0, 23.504802544370854]],\n",
       "   'elements': ['Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C'],\n",
       "   'abc': [3.35361, 3.353611, 27.72831],\n",
       "   'angles': [90.0, 90.0, 120.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.51469,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '43476',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98097.xml target='_blank' >JVASP-98097</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 5.099,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570419',\n",
       "  'search': '-Al-C-Zr'},\n",
       " {'jid': 'JVASP-64800',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4LaPd',\n",
       "  'formation_energy_peratom': 0.57776,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.078163998691241, 5.078163998691241],\n",
       "    [5.078163998691241, 0.0, 5.078163998691241],\n",
       "    [5.078163998691241, 5.078163998691241, 0.0]],\n",
       "   'coords': [[6.358165542295201, 3.7981493795447756, 3.7981493795447756],\n",
       "    [6.358165542295201, 6.358165542295201, 6.358165542295201],\n",
       "    [3.7981493795447756, 6.358165542295201, 3.798149379544776],\n",
       "    [3.798149379544776, 3.798149379544776, 6.358165542295201],\n",
       "    [2.53908, 2.53908, 2.53908],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'La', 'Pd'],\n",
       "   'abc': [7.181603, 7.181603, 7.181603],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.996,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': 0.0065,\n",
       "  'epsx': 193.8804,\n",
       "  'epsy': 193.8804,\n",
       "  'epsz': 193.8804,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.2110000000000003,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8606,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64800.xml target='_blank' >JVASP-64800</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.038,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64800.zip,https://ndownloader.figshare.com/files/24863393',\n",
       "   'OPT-Bandst,JVASP-64800.zip,https://ndownloader.figshare.com/files/23975153',\n",
       "   'DFT-SCF,JVASP-64800.zip,https://ndownloader.figshare.com/files/23488829'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-e53604abe2a3df26',\n",
       "  'search': '-Ba-La-Pd'},\n",
       " {'jid': 'JVASP-64542',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TiIn',\n",
       "  'formation_energy_peratom': 0.71591,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.009218219408045, 5.009218219408045],\n",
       "    [5.009218219408045, -0.0, 5.009218219408045],\n",
       "    [5.009218219408045, 5.009218219408045, -0.0]],\n",
       "   'coords': [[6.258863376795127, 3.7595816324249296, 3.7595816324249296],\n",
       "    [6.258863376795127, 6.258863376795127, 6.258863376795127],\n",
       "    [3.7595816324249296, 6.258863376795127, 3.7595816324249296],\n",
       "    [3.7595816324249296, 3.7595816324249296, 6.258863376795127],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.50461, 2.50461, 2.50461]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ti', 'In'],\n",
       "   'abc': [7.084107, 7.084107, 7.084107],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.318,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.19212,\n",
       "  'epsx': 194.3467,\n",
       "  'epsy': 194.3467,\n",
       "  'epsz': 194.3467,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.135,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9194,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64542.xml target='_blank' >JVASP-64542</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.703,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64542.zip,https://ndownloader.figshare.com/files/24862529',\n",
       "   'OPT-Bandst,JVASP-64542.zip,https://ndownloader.figshare.com/files/23974163',\n",
       "   'DFT-SCF,JVASP-64542.zip,https://ndownloader.figshare.com/files/23474072'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-90bb44f4f372f69e',\n",
       "  'search': '-Ba-In-Ti'},\n",
       " {'jid': 'JVASP-16084',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Tc',\n",
       "  'formation_energy_peratom': 0.07232,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.3726449455469507,\n",
       "     5.529809e-10,\n",
       "     1.3698469463179992],\n",
       "    [0.7908816490370055, 2.2369515406501606, 1.3698469463179994],\n",
       "    [1.5640665e-09, 1.1059623e-09, 2.7396948872179134]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['Tc'],\n",
       "   'abc': [2.739692, 2.739694, 2.73969],\n",
       "   'angles': [59.9999, 59.9999, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[428.6, 234.5, 234.5, 0.0, 0.0, -0.0],\n",
       "   [234.5, 428.6, 234.5, -0.0, -0.0, 0.0],\n",
       "   [234.5, 234.5, 428.6, 0.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 167.8, -0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, -0.0, 167.8, 0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, 0.0, 167.8]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -7.19385,\n",
       "  'epsx': 102.2479,\n",
       "  'epsy': 102.248,\n",
       "  'epsz': 102.2479,\n",
       "  'mepsx': 129.6465,\n",
       "  'mepsy': 129.6469,\n",
       "  'mepsz': 129.6468,\n",
       "  'modes': [0.05, 0.05, 117.85, 158.39],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.007,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '41514',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -0.42,\n",
       "  'p-Seebeck': -0.42,\n",
       "  'n-powerfact': 4.0,\n",
       "  'p-powerfact': 3.97,\n",
       "  'ncond': 22274998.333333332,\n",
       "  'pcond': 22274636.336666666,\n",
       "  'nkappa': 3.2654559666666656e+16,\n",
       "  'pkappa': 3.2644819333333332e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Tc',\n",
       "    'a',\n",
       "    '0.007',\n",
       "    '-0.003',\n",
       "    '0.004',\n",
       "    '-0.003',\n",
       "    '-0.006',\n",
       "    '0.003',\n",
       "    '0.004',\n",
       "    '0.003',\n",
       "    '-0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-16084.xml target='_blank' >JVASP-16084</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 11.191,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['FD-ELAST,JVASP-16084.zip,https://ndownloader.figshare.com/files/23002703',\n",
       "   'OPT-LOPTICS,JVASP-16084.zip,https://ndownloader.figshare.com/files/24250175',\n",
       "   'OPT-Bandst,JVASP-16084.zip,https://ndownloader.figshare.com/files/23812361',\n",
       "   'TBMBJ,JVASP-16084.zip,https://ndownloader.figshare.com/files/23610626',\n",
       "   'DFT-SCF,JVASP-16084.zip,https://ndownloader.figshare.com/files/23242184'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 299.2,\n",
       "  'shear_modulus_gv': 139.5,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8638',\n",
       "  'search': '-Tc'},\n",
       " {'jid': 'JVASP-97754',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'HfCl4O16',\n",
       "  'formation_energy_peratom': -0.30008,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.152,\n",
       "  'atoms': {'lattice_mat': [[7.075939347278194,\n",
       "     0.0171198078847425,\n",
       "     1.9354477187462649],\n",
       "    [2.9068658545756985, 6.451305496205137, 1.9354477185409666],\n",
       "    [0.0237644308541026, 0.0153983278320698, 12.946847590049401]],\n",
       "   'coords': [[3.8628829790618475, 2.3005890704788925, 9.087941469793256],\n",
       "    [3.6662746337654513, 2.57798317348566, 2.61451646979936],\n",
       "    [5.499120756337669, 1.0108806811853746, 7.127129237686416],\n",
       "    [5.660063044247131, 6.376922137797134, 5.063246305948457],\n",
       "    [6.460275281777945, 2.3271604180598437, 2.10168308149854],\n",
       "    [4.3720251724209165, 0.2798223225696519, 11.048246427723962],\n",
       "    [4.775589192584633, 4.953197017244698, 8.575108081504295],\n",
       "    [3.1814735839034167, 4.613775877688309, 13.600554237696352],\n",
       "    [8.144885182978744, 2.56809241306686, 11.536671305956595],\n",
       "    [2.029932919035328, 3.8683748149971393, 4.574821427710126],\n",
       "    [8.835941262165887, 5.272795653745603, 6.37821060208751],\n",
       "    [2.7975611542343, 3.1242308637787755, 13.62199655331646],\n",
       "    [6.322402788059386, 5.1609429570044805, 4.761833090894319],\n",
       "    [5.716306914412958, 2.8041851682210077, 3.354081330985858],\n",
       "    [4.113035509045073, 6.1689024753285455, 8.877161120889362],\n",
       "    [3.546257269614223, 3.6098693107096493, 4.553709107142049],\n",
       "    [3.5479392432570007, 0.24207014542978836, 9.737646447379419],\n",
       "    [8.676196925347414, 6.07491943783721, 9.194384569166072],\n",
       "    [7.12403847313224, 3.440690786284881, 14.41158092517343],\n",
       "    [4.011920565164992, 4.900964560824287, 12.486678765663736],\n",
       "    [1.8127617788420423, 2.074577894616845, 8.348451359107777],\n",
       "    [3.982727901209386, 1.2691101658351847, 7.148571553290279],\n",
       "    [8.43480643014203, 5.9179078108775816, 12.851635602099831],\n",
       "    [1.4281853576864627, 3.228035556972553, 5.6886939518562745],\n",
       "    [6.03937272572356, 5.088637567949921, 7.938155925179886],\n",
       "    [5.8703829604203, 1.7474526551350864, 8.43775985356867],\n",
       "    [3.863958958631427, 4.02038345809421, 7.743817668903371],\n",
       "    [7.2991430222532685, 1.2256990470062716, 2.4037361208817587],\n",
       "    [6.1005641279098715, 1.6514941653992683, 6.013253765678101],\n",
       "    [7.505254796723812, 1.4695598142491813, 12.173325221049605],\n",
       "    [9.101641504618458, 5.444358847388026, 15.667809569187515],\n",
       "    [4.9069877794119385, 4.079254452631275, 9.827506330987212],\n",
       "    [4.75565768449189, 1.7694175938814662, 11.02713410715004],\n",
       "    [3.541704188027576, -0.007756048044476018, 12.162118951882979],\n",
       "    [3.9816896945382863, 4.636267500714144, 1.9643348535763154],\n",
       "    [2.622307663327025, 0.7991586642572446, 1.8750263591139007],\n",
       "    [1.6587531167799492, 3.131645630348894, 3.2642214473717015],\n",
       "    [7.305680196087504, 3.669470362518443, 11.235258090898931],\n",
       "    [4.396064719556854, 6.241986203416089, 5.699900221017678],\n",
       "    [5.260151407625046, 1.891652715416703, 14.217242668900901],\n",
       "    [3.6648182643676863, 0.8585263874484172, 3.9589650559032754],\n",
       "    [2.292918909897981, 3.00183439708921, 10.43239005589758]],\n",
       "   'elements': ['Hf',\n",
       "    'Hf',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.335883, 7.335889, 12.946881],\n",
       "   'angles': [74.5971, 74.5971, 63.0076],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.11673,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '62485',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2521,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97754.xml target='_blank' >JVASP-97754</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.244,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 42,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-650960',\n",
       "  'search': '-Cl-Hf-O'},\n",
       " {'jid': 'JVASP-22559',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'MgVO3',\n",
       "  'formation_energy_peratom': -2.67984,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.7466791433972375, 0.0, -2.4527622108922724],\n",
       "    [0.0, 5.204861466201544, 0.0],\n",
       "    [-0.052065047639492, 0.0, 5.718601815935121]],\n",
       "   'coords': [[2.7259925430299803, 0.06654403139363241, -0.5439118653763737],\n",
       "    [1.9686174569700168, 2.66897403139363, 3.809751865376372],\n",
       "    [4.386988161498064, 0.06663277384542506, 2.6705113722378395],\n",
       "    [0.307621838501934, 2.669062773845425, 0.5953286277621642],\n",
       "    [1.143886022422046, 1.3678023106092652, -0.5909928799949938],\n",
       "    [3.5507239775779564, 3.9702323106092643, 3.8568328799949927],\n",
       "    [3.602866802802294, 1.3678023106092652, -1.8616261855423768],\n",
       "    [1.091743197197705, 3.9702323106092643, 5.127466185542377],\n",
       "    [3.6192799230658417, 0.06677002326238612, 1.1848098800006719],\n",
       "    [1.0753300769341574, 2.6692000232623836, 2.08103011999933]],\n",
       "   'elements': ['Mg', 'Mg', 'V', 'V', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [5.34294, 5.20486, 5.718837],\n",
       "   'angles': [90.0, 117.8485, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 21.72,\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[212.9, 87.9, 54.0, 0.0, -0.0, 0.0],\n",
       "   [87.9, 174.2, 79.9, 0.0, 0.0, 0.0],\n",
       "   [54.0, 79.9, 225.6, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 18.6, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 3.1, -0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -0.0, 25.6]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1150,\n",
       "  'optb88vdw_total_energy': -5.53812,\n",
       "  'epsx': 4.7652,\n",
       "  'epsy': 6.0813,\n",
       "  'epsz': 6.2277,\n",
       "  'mepsx': 3.4808,\n",
       "  'mepsy': 6.2301,\n",
       "  'mepsz': 4.0985,\n",
       "  'modes': [-237.61,\n",
       "   -236.57,\n",
       "   -0.18,\n",
       "   -0.06,\n",
       "   0.05,\n",
       "   54.0,\n",
       "   58.98,\n",
       "   83.76,\n",
       "   90.54,\n",
       "   134.69,\n",
       "   155.8,\n",
       "   181.05,\n",
       "   191.95,\n",
       "   196.05,\n",
       "   196.47,\n",
       "   197.77,\n",
       "   217.01,\n",
       "   240.97,\n",
       "   256.64,\n",
       "   269.67,\n",
       "   274.58,\n",
       "   275.47,\n",
       "   290.17,\n",
       "   292.11,\n",
       "   295.24,\n",
       "   299.61,\n",
       "   302.1,\n",
       "   342.61,\n",
       "   346.29,\n",
       "   350.02,\n",
       "   357.71,\n",
       "   378.59,\n",
       "   384.55,\n",
       "   398.57,\n",
       "   400.33,\n",
       "   402.92,\n",
       "   406.1,\n",
       "   425.88,\n",
       "   427.78,\n",
       "   429.38,\n",
       "   439.78,\n",
       "   442.72,\n",
       "   443.68,\n",
       "   487.96,\n",
       "   551.9,\n",
       "   552.74,\n",
       "   608.44,\n",
       "   608.63,\n",
       "   616.82,\n",
       "   620.05,\n",
       "   620.96,\n",
       "   621.57,\n",
       "   623.03,\n",
       "   626.31,\n",
       "   667.9,\n",
       "   675.85,\n",
       "   940.78,\n",
       "   968.21,\n",
       "   974.79,\n",
       "   977.75],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 45.531,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -31.36,\n",
       "  'p-Seebeck': -32.21666666666667,\n",
       "  'n-powerfact': 495.40000000000003,\n",
       "  'p-powerfact': 501.6233333333333,\n",
       "  'ncond': 235612.28333333333,\n",
       "  'pcond': 239130.61666666667,\n",
       "  'nkappa': 365255012333333.3,\n",
       "  'pkappa': 369277916000000.0,\n",
       "  'ehull': 0.0856,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Mg',\n",
       "    'c',\n",
       "    '-1.427',\n",
       "    '-0.004',\n",
       "    '0.481',\n",
       "    '-0.004',\n",
       "    '2.174',\n",
       "    '-0.007',\n",
       "    '0.481',\n",
       "    '-0.007',\n",
       "    '-0.746'],\n",
       "   ['V',\n",
       "    'c',\n",
       "    '-10.631',\n",
       "    '-0.003',\n",
       "    '39.595',\n",
       "    '-0.003',\n",
       "    '-34.9',\n",
       "    '-0.005',\n",
       "    '39.595',\n",
       "    '-0.005',\n",
       "    '45.531'],\n",
       "   ['O',\n",
       "    'e',\n",
       "    '3.819',\n",
       "    '7.296',\n",
       "    '-6.321',\n",
       "    '7.296',\n",
       "    '1.331',\n",
       "    '14.121',\n",
       "    '-6.321',\n",
       "    '14.121',\n",
       "    '-5.15'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '0.889',\n",
       "    '0.001',\n",
       "    '1.246',\n",
       "    '0.001',\n",
       "    '-3.545',\n",
       "    '0.002',\n",
       "    '1.246',\n",
       "    '0.002',\n",
       "    '2.657']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22559.xml target='_blank' >JVASP-22559</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.911,\n",
       "  'poisson': 0.41,\n",
       "  'raw_files': ['FD-ELAST,JVASP-22559.zip,https://ndownloader.figshare.com/files/23038214',\n",
       "   'OPT-LOPTICS,JVASP-22559.zip,https://ndownloader.figshare.com/files/24279335',\n",
       "   'OPT-Bandst,JVASP-22559.zip,https://ndownloader.figshare.com/files/23837003',\n",
       "   'TBMBJ,JVASP-22559.zip,https://ndownloader.figshare.com/files/23620418',\n",
       "   'DFT-SCF,JVASP-22559.zip,https://ndownloader.figshare.com/files/23286179'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 117.37,\n",
       "  'shear_modulus_gv': 35.52,\n",
       "  'mbj_bandgap': 0.651,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-540570',\n",
       "  'search': '-Mg-O-V'},\n",
       " {'jid': 'JVASP-98238',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'Rb2RuO4',\n",
       "  'formation_energy_peratom': -1.51429,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.489,\n",
       "  'atoms': {'lattice_mat': [[6.187961917750192, 0.0, 0.0],\n",
       "    [0.0, 8.096408798919505, 0.0],\n",
       "    [0.0, 0.0, 10.973313544903535]],\n",
       "   'coords': [[1.54699, 3.972506890484437, 8.750450783504126],\n",
       "    [1.54699, 8.020711890484437, 7.709514216495873],\n",
       "    [4.64097, 0.07569810951556469, 3.263795783504132],\n",
       "    [4.64097, 4.123903109515565, 2.222859216495868],\n",
       "    [4.64097, 2.785444478854561, 6.390680193238772],\n",
       "    [1.54699, 5.3109655211454445, 4.582629806761233],\n",
       "    [4.64097, 6.833649478854556, 10.069284806761228],\n",
       "    [1.54699, 1.2627605211454376, 0.904025193238768],\n",
       "    [4.64097, 6.317585588649602, 6.345584297542662],\n",
       "    [4.64097, 2.2693805886495992, 10.114380702457337],\n",
       "    [1.54699, 1.7788244113504008, 4.627725702457329],\n",
       "    [1.54699, 5.827029411350399, 0.858929297542671],\n",
       "    [3.187259063505327, 5.654246466029171, 7.156076100572772],\n",
       "    [6.094680936494673, 5.654246466029171, 7.156076100572772],\n",
       "    [3.000700936494677, 2.4421635339708323, 3.8172338994272392],\n",
       "    [3.000700936494677, 6.4903685339708295, 1.6694211005727662],\n",
       "    [6.094680936494673, 1.6060414660291666, 9.303888899427227],\n",
       "    [0.0932790635053225, 2.4421635339708323, 3.8172338994272392],\n",
       "    [1.54699, -0.00043399339626598886, 4.619851238887648],\n",
       "    [1.54699, 2.47016271750701, 6.290995635430912],\n",
       "    [1.54699, 4.047771006603735, 0.866803761112353],\n",
       "    [4.64097, 4.048638993396266, 10.106506238887636],\n",
       "    [1.54699, 6.518367717507009, 10.168969364569087],\n",
       "    [4.64097, 1.5780422824929916, 0.8043406354309142],\n",
       "    [0.0932790635053225, 6.4903685339708295, 1.6694211005727662],\n",
       "    [4.64097, 5.626247282492992, 4.682314364569086],\n",
       "    [4.64097, 0.00043399339626517923, 6.353458761112364],\n",
       "    [3.187259063505327, 1.6060414660291666, 9.303888899427227]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Ru',\n",
       "    'Ru',\n",
       "    'Ru',\n",
       "    'Ru',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.18796, 8.09641, 10.97331],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.949,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.8477,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.007999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '415748',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98238.xml target='_blank' >JVASP-98238</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.06,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-542697',\n",
       "  'search': '-O-Rb-Ru'},\n",
       " {'jid': 'JVASP-5503',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'TeAuCl7',\n",
       "  'formation_energy_peratom': -0.44498,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.466,\n",
       "  'atoms': {'lattice_mat': [[7.542839764249747,\n",
       "     0.1718970058040221,\n",
       "     0.2528684851319377],\n",
       "    [0.1443804829471865, 7.512657745720802, -0.0750415976567174],\n",
       "    [-0.5586777566047157, -1.7848640638340445, 8.868093177123983]],\n",
       "   'coords': [[2.0092985225602766, 0.36087418283895756, 6.938640890691491],\n",
       "    [5.119241477439728, 5.538825817161042, 2.107279109308514],\n",
       "    [0.3645693160622217, 4.899683923200193, 4.867903294512994],\n",
       "    [6.763970683937784, 1.0000160767998092, 4.1780167054870105],\n",
       "    [6.118181155642144, 5.246876354362186, -0.005940050473743329],\n",
       "    [1.569038844357862, 2.4376836456378053, 0.18377005047374181],\n",
       "    [0.44680166649666314, 5.388209251477986, 7.132167171033156],\n",
       "    [6.681738333503334, 0.5114907485220183, 1.9137528289668542],\n",
       "    [5.648637964051138, 4.608116713136132, 5.24985630879261],\n",
       "    [1.4799020359488615, 1.2915832868638664, 3.796063691207395],\n",
       "    [6.833973538064365, 1.4403861306948473, 6.453846060396655],\n",
       "    [4.308965916455689, 3.327943005496803, 2.161670345476653],\n",
       "    [2.6225737488094913, 5.4042144321446095, 4.761287893286915],\n",
       "    [4.505966251190508, 0.4954855678553902, 4.28463210671309],\n",
       "    [3.1350733075490615, 6.451951268344428, 1.2025489703075432],\n",
       "    [3.993466692450933, -0.5522512683444235, 7.843371029692453],\n",
       "    [0.29456646193563246, 4.459313869305152, 2.5920739396033383],\n",
       "    [2.819574083544317, 2.571756994503196, 6.884249654523357]],\n",
       "   'elements': ['Te',\n",
       "    'Te',\n",
       "    'Au',\n",
       "    'Au',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl'],\n",
       "   'abc': [7.549035, 7.514422, 9.06316],\n",
       "   'angles': [101.9961, 91.9083, 87.6141],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 20.29,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [2.1, 32.31, 766.15],\n",
       "   'n': [0.64, 23.99, 12.01]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -0.74571,\n",
       "  'epsx': 6.2922,\n",
       "  'epsy': 4.5072,\n",
       "  'epsz': 5.4755,\n",
       "  'mepsx': 4.7877,\n",
       "  'mepsy': 3.3568,\n",
       "  'mepsz': 4.1131,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '61350',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 8.23920558,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 5.05200773,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 3.18719785,\n",
       "  'max_ir_mode': 346.1,\n",
       "  'min_ir_mode': 50.1,\n",
       "  'n-Seebeck': -280.3333333333333,\n",
       "  'p-Seebeck': 331.24333333333334,\n",
       "  'n-powerfact': 859.3233333333334,\n",
       "  'p-powerfact': 1038.0866666666668,\n",
       "  'ncond': 14893.816666666668,\n",
       "  'pcond': 6626.223333333334,\n",
       "  'nkappa': 90170942299999.95,\n",
       "  'pkappa': 41354619893333.336,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [['Te',\n",
       "    'i',\n",
       "    '65.36',\n",
       "    '-56.536',\n",
       "    '-118.617',\n",
       "    '-56.536',\n",
       "    '40.952',\n",
       "    '-115.644',\n",
       "    '-118.617',\n",
       "    '-115.644',\n",
       "    '-106.312'],\n",
       "   ['Au',\n",
       "    'i',\n",
       "    '-121.869',\n",
       "    '-81.469',\n",
       "    '1.594',\n",
       "    '-81.469',\n",
       "    '210.187',\n",
       "    '-65.163',\n",
       "    '1.594',\n",
       "    '-65.163',\n",
       "    '-88.318'],\n",
       "   ['Cl',\n",
       "    'i',\n",
       "    '159.139',\n",
       "    '-133.119',\n",
       "    '129.565',\n",
       "    '-133.119',\n",
       "    '-76.205',\n",
       "    '-66.425',\n",
       "    '129.565',\n",
       "    '-66.425',\n",
       "    '-82.934']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-5503.xml target='_blank' >JVASP-5503</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 87.01,\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 3.787,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-5503.zip,https://ndownloader.figshare.com/files/22944518',\n",
       "   'OPT-LOPTICS,JVASP-5503.zip,https://ndownloader.figshare.com/files/24041303',\n",
       "   'OPT-Bandst,JVASP-5503.zip,https://ndownloader.figshare.com/files/23724110',\n",
       "   'TBMBJ,JVASP-5503.zip,https://ndownloader.figshare.com/files/23572181',\n",
       "   'DFT-SCF,JVASP-5503.zip,https://ndownloader.figshare.com/files/23132690'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 2.126,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-28330',\n",
       "  'search': '-Au-Cl-Te'},\n",
       " {'jid': 'JVASP-43432',\n",
       "  'spg_number': '132',\n",
       "  'spg_symbol': 'P4_2/mcm',\n",
       "  'formula': 'K2O',\n",
       "  'formation_energy_peratom': -1.19001,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.105,\n",
       "  'atoms': {'lattice_mat': [[9.262172335171602, 0.0, 0.0],\n",
       "    [0.0, 9.262172335171602, -0.0],\n",
       "    [0.0, -0.0, 6.496996269310761]],\n",
       "   'coords': [[6.946754440057107, 6.946754440057107, 3.2485],\n",
       "    [6.946500559942892, 6.946500559942892, 0.0],\n",
       "    [2.315669440057105, 6.946500559942892, 0.0],\n",
       "    [0.0, 4.631085, 3.2500135003693424],\n",
       "    [0.0, 4.631085, 0.0015135003693418306],\n",
       "    [4.631085, 4.631085, 1.6245561926780465],\n",
       "    [6.946500559942892, 2.315669440057105, 0.0],\n",
       "    [2.315669440057105, 2.315669440057105, 0.0],\n",
       "    [4.631085, 4.631085, 4.872443807321954],\n",
       "    [6.946754440057107, 2.3154155599428945, 3.2485],\n",
       "    [0.0, 0.0, 4.873056192678046],\n",
       "    [4.631085, 0.0, 3.2469864996306588],\n",
       "    [0.0, 0.0, 1.6239438073219534],\n",
       "    [4.631085, 0.0, -0.0015135003693424805],\n",
       "    [2.3154155599428945, 6.946754440057107, 3.2485],\n",
       "    [2.3154155599428945, 2.3154155599428945, 3.2485],\n",
       "    [2.1524042443803713, 4.631085, 1.625412914553],\n",
       "    [4.631085, 7.109765755619625, 4.871587085446998],\n",
       "    [2.4786807556196275, 0.0, 1.6230870854469999],\n",
       "    [6.783489244380374, 0.0, 1.6230870854469999],\n",
       "    [4.631085, 2.1524042443803713, 4.871587085446998],\n",
       "    [0.0, 2.4786807556196275, 4.873912914553002],\n",
       "    [7.109765755619625, 4.631085, 1.625412914553],\n",
       "    [0.0, 6.783489244380374, 4.873912914553002]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [9.26217, 9.26217, 6.497],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [2.8, 2.8, 5.22], 'n': [0.36, 0.36, 0.42]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -1.4377,\n",
       "  'epsx': 3.3724,\n",
       "  'epsy': 3.3724,\n",
       "  'epsz': 3.665,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -100.25333333333333,\n",
       "  'p-Seebeck': 359.99333333333334,\n",
       "  'n-powerfact': 607.5400000000001,\n",
       "  'p-powerfact': 465.3533333333333,\n",
       "  'ncond': 60122.113333333335,\n",
       "  'pcond': 3558.486666666666,\n",
       "  'nkappa': 112050627333333.33,\n",
       "  'pkappa': 30221890333333.332,\n",
       "  'ehull': 0.0675,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43432.xml target='_blank' >JVASP-43432</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '132',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 2.245,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-43432.zip,https://ndownloader.figshare.com/files/24812333',\n",
       "   'OPT-Bandst,JVASP-43432.zip,https://ndownloader.figshare.com/files/23945252',\n",
       "   'DFT-SCF,JVASP-43432.zip,https://ndownloader.figshare.com/files/23371532'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-776104',\n",
       "  'search': '-K-O'},\n",
       " {'jid': 'JVASP-64955',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'ZrBeCd',\n",
       "  'formation_energy_peratom': 0.71499,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 3.201813069238269, 3.201813069238269],\n",
       "    [3.201813069238269, 0.0, 3.201813069238269],\n",
       "    [3.201813069238269, 3.201813069238269, 0.0]],\n",
       "   'coords': [[4.802715, 4.802715, 4.802715],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [3.20181, 3.20181, 3.20181]],\n",
       "   'elements': ['Zr', 'Be', 'Cd'],\n",
       "   'abc': [4.528043, 4.528043, 4.528043],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[61.6, 68.7, 68.7, 0.0, 0.0, -0.0],\n",
       "   [68.7, 61.6, 68.7, 0.0, 0.0, -0.0],\n",
       "   [68.7, 68.7, 61.6, 0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, -37.9, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -37.9, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 0.0, -37.9]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -1.17118,\n",
       "  'epsx': 153.078,\n",
       "  'epsy': 153.078,\n",
       "  'epsz': 153.078,\n",
       "  'mepsx': 240.7537,\n",
       "  'mepsy': 240.7359,\n",
       "  'mepsz': 240.8065,\n",
       "  'modes': [-73.59,\n",
       "   -0.01,\n",
       "   -0.01,\n",
       "   -0.01,\n",
       "   121.77,\n",
       "   144.62,\n",
       "   161.94,\n",
       "   189.59,\n",
       "   251.73,\n",
       "   290.93,\n",
       "   306.44],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 14.69,\n",
       "  'p-Seebeck': 16.4,\n",
       "  'n-powerfact': 555.97,\n",
       "  'p-powerfact': 699.21,\n",
       "  'ncond': 2577223.5,\n",
       "  'pcond': 2600458.1,\n",
       "  'nkappa': 4543780300000000.0,\n",
       "  'pkappa': 4557938900000000.0,\n",
       "  'ehull': 0.8875,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64955.xml target='_blank' >JVASP-64955</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.379,\n",
       "  'poisson': 0.63,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64955.zip,https://ndownloader.figshare.com/files/23078906',\n",
       "   'OPT-LOPTICS,JVASP-64955.zip,https://ndownloader.figshare.com/files/24864338',\n",
       "   'OPT-Bandst,JVASP-64955.zip,https://ndownloader.figshare.com/files/23975927',\n",
       "   'TBMBJ,JVASP-64955.zip,https://ndownloader.figshare.com/files/23686859',\n",
       "   'DFT-SCF,JVASP-64955.zip,https://ndownloader.figshare.com/files/23489444'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 66.33,\n",
       "  'shear_modulus_gv': -24.16,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-a373ff1f27ae5a6f',\n",
       "  'search': '-Be-Cd-Zr'},\n",
       " {'jid': 'JVASP-65071',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'NaBeBr4',\n",
       "  'formation_energy_peratom': 0.3482,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.541970567448056, 4.541970567448056],\n",
       "    [4.541970567448056, 0.0, 4.541970567448056],\n",
       "    [4.541970567448056, 4.541970567448056, -0.0]],\n",
       "   'coords': [[2.270985, 2.270985, 2.270985],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [5.6819184733448775, 3.402026068625175, 3.402026068625175],\n",
       "    [5.6819184733448775, 5.6819184733448775, 5.6819184733448775],\n",
       "    [3.402026068625175, 5.6819184733448775, 3.402026068625175],\n",
       "    [3.402026068625175, 3.402026068625175, 5.6819184733448775]],\n",
       "   'elements': ['Na', 'Be', 'Br', 'Br', 'Br', 'Br'],\n",
       "   'abc': [6.423316, 6.423316, 6.423316],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.391,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[-11.3, 31.5, 31.5, -0.0, 0.0, -0.0],\n",
       "   [31.5, -11.3, 31.5, -0.0, 0.0, 0.0],\n",
       "   [31.5, 31.5, -11.3, 0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, -21.7, 0.0, -0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -21.7, -0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, -0.0, -21.7]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.17243,\n",
       "  'epsx': 101.3524,\n",
       "  'epsy': 101.3524,\n",
       "  'epsz': 101.3524,\n",
       "  'mepsx': 268.0136,\n",
       "  'mepsy': 269.0426,\n",
       "  'mepsz': 263.8923,\n",
       "  'modes': [-159.38,\n",
       "   -151.86,\n",
       "   -149.21,\n",
       "   -96.82,\n",
       "   -93.26,\n",
       "   -92.14,\n",
       "   -87.02,\n",
       "   -67.75,\n",
       "   -61.32,\n",
       "   -57.28,\n",
       "   -54.08,\n",
       "   -40.26,\n",
       "   -38.46,\n",
       "   2.54,\n",
       "   32.97,\n",
       "   33.4,\n",
       "   105.9,\n",
       "   134.35,\n",
       "   135.22,\n",
       "   183.52],\n",
       "  'magmom_outcar': 0.9349999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.451,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65071.xml target='_blank' >JVASP-65071</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.116,\n",
       "  'poisson': 1.57,\n",
       "  'raw_files': ['FD-ELAST,JVASP-65071.zip,https://ndownloader.figshare.com/files/23079662',\n",
       "   'OPT-LOPTICS,JVASP-65071.zip,https://ndownloader.figshare.com/files/24890918',\n",
       "   'OPT-Bandst,JVASP-65071.zip,https://ndownloader.figshare.com/files/23976791',\n",
       "   'TBMBJ,JVASP-65071.zip,https://ndownloader.figshare.com/files/23686955',\n",
       "   'DFT-SCF,JVASP-65071.zip,https://ndownloader.figshare.com/files/23489879'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 17.23,\n",
       "  'shear_modulus_gv': -21.58,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-3113bb672a4f3693',\n",
       "  'search': '-Be-Br-Na'},\n",
       " {'jid': 'JVASP-97341',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'Ca5P12Ir19',\n",
       "  'formation_energy_peratom': -0.70766,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[12.71271696064181, 1.33474e-11, 0.0],\n",
       "    [-6.356358475297741, 11.009535830331187, -0.0],\n",
       "    [-0.0, 0.0, 4.01454551362794]],\n",
       "   'coords': [[-1.157492735623691, 2.0048365058867756, 2.007275],\n",
       "    [-6.356356016027575e-08, 7.339693370031776, 0.0],\n",
       "    [6.356360063563558, 3.6698466299682226, 0.0],\n",
       "    [2.3149854712473803, -1.100954e-15, 2.007275],\n",
       "    [5.198867264376311, 9.004703494113224, 2.007275],\n",
       "    [4.08580603404876, 7.076824623542518, 0.0],\n",
       "    [-2.27055396595127, 3.9327153764574962, 0.0],\n",
       "    [0.8658286522399733, 5.337255081572901, 2.007275],\n",
       "    [4.189283519154261, 3.4184572530732336, 2.007275],\n",
       "    [1.3012477650421597, 9.09074228159571, 2.007275],\n",
       "    [7.2221887793671575, 5.672284918427082, 2.007275],\n",
       "    [7.657607892169395, 1.9187977184042717, 2.007275],\n",
       "    [4.541107931902509, -1.7615264e-14, 0.0],\n",
       "    [-5.211003103486544, 9.02572338696345, 0.0],\n",
       "    [1.1453568965134244, 1.9838166130365313, 0.0],\n",
       "    [10.422006206973117, 1.8716218e-14, 0.0],\n",
       "    [-2.1670766079729478, 7.591082746926792, 2.007275],\n",
       "    [0.10117138030446357, 4.1588511510721045, 0.0],\n",
       "    [6.840461139150865, 4.403816e-15, 0.0],\n",
       "    [2.9361294304245633, 5.08552605727752, 0.0],\n",
       "    [-3.420230569575431, 5.924013942722476, 0.0],\n",
       "    [9.044174598002694, -2.201908e-15, 2.007275],\n",
       "    [1.834272700998653, 3.1770539542368073, 2.007275],\n",
       "    [-4.52208729900135, 7.832486045763196, 2.007275],\n",
       "    [-2.8052754428991067, 8.842497426817687, 0.0],\n",
       "    [9.060464062594658, 1.9918085778898043, 0.0],\n",
       "    [6.457531380304466, 6.850688848927877, 0.0],\n",
       "    [-1.4661600841946325, 5.4257137132637085, 2.007275],\n",
       "    [2.390634785232716, 7.026951088123814, 2.007275],\n",
       "    [-0.924474701037945, 9.566415198612397, 2.007275],\n",
       "    [8.746994785232626, 3.9825889118761566, 2.007275],\n",
       "    [4.8901999158052485, 5.583826286736305, 2.007275],\n",
       "    [3.551084557100875, 2.167042573182318, 0.0],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.7041040625946464, 9.017731422110208, 0.0],\n",
       "    [5.431885298961989, 1.4431248013876166, 2.007275]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir'],\n",
       "   'abc': [12.71272, 12.712721, 4.01455],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.19723,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '412129',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97341.xml target='_blank' >JVASP-97341</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 12.484,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-18360',\n",
       "  'search': '-Ca-Ir-P'},\n",
       " {'jid': 'JVASP-14833',\n",
       "  'spg_number': '229',\n",
       "  'spg_symbol': 'Im-3m',\n",
       "  'formula': 'Sr',\n",
       "  'formation_energy_peratom': 0.00187,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.8302810811046153,\n",
       "     -1.02637822e-08,\n",
       "     -1.354209279101728],\n",
       "    [-1.9151400560079381, 3.3171205680348272, -1.3542092791017297],\n",
       "    [4.6435251e-09, 8.0428189e-09, 4.062626863572925]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['Sr'],\n",
       "   'abc': [4.062626, 4.062626, 4.06263],\n",
       "   'angles': [109.4712, 109.4712, 109.4712],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[15.3, 11.3, 11.3, -0.0, 0.0, -0.0],\n",
       "   [11.3, 15.3, 11.3, -0.0, -0.0, 0.0],\n",
       "   [11.3, 11.3, 15.3, -0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 14.2, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 14.2, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 0.0, 14.2]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.7524,\n",
       "  'epsx': 77.994,\n",
       "  'epsy': 77.994,\n",
       "  'epsz': 77.994,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [0.0, 105.74],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '52490,44723,76164,652874',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 34.36,\n",
       "  'p-Seebeck': 35.27,\n",
       "  'n-powerfact': 1571.45,\n",
       "  'p-powerfact': 1695.3533333333332,\n",
       "  'ncond': 1331289.4333333333,\n",
       "  'pcond': 1363091.2333333334,\n",
       "  'nkappa': 2274721666666666.5,\n",
       "  'pkappa': 2309825166666667.5,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14833.xml target='_blank' >JVASP-14833</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '229',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.819,\n",
       "  'poisson': 0.27,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14833.zip,https://ndownloader.figshare.com/files/22990895',\n",
       "   'OPT-LOPTICS,JVASP-14833.zip,https://ndownloader.figshare.com/files/24249359',\n",
       "   'OPT-Bandst,JVASP-14833.zip,https://ndownloader.figshare.com/files/23787032',\n",
       "   'TBMBJ,JVASP-14833.zip,https://ndownloader.figshare.com/files/23610644',\n",
       "   'DFT-SCF,JVASP-14833.zip,https://ndownloader.figshare.com/files/23221139'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 12.63,\n",
       "  'shear_modulus_gv': 9.32,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-95',\n",
       "  'search': '-Sr'},\n",
       " {'jid': 'JVASP-85370',\n",
       "  'spg_number': '65',\n",
       "  'spg_symbol': 'Cmmm',\n",
       "  'formula': 'AlPO4',\n",
       "  'formation_energy_peratom': -2.50004,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.257,\n",
       "  'atoms': {'lattice_mat': [[2.7169318033800676, 0.0, 0.0],\n",
       "    [0.0, 4.267347103615578, 0.0461880549818477],\n",
       "    [0.0, 0.2487394263078154, 4.260585417974016]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.358465, 2.258045, 2.15339],\n",
       "    [1.358465, 1.1022062934013934, 3.3658531526678117],\n",
       "    [0.0, 3.0796415923680156, 2.9366086695098144],\n",
       "    [1.358465, 3.413883706598607, 0.9409268473321871],\n",
       "    [0.0, 1.4364484076319837, 1.370171330490186]],\n",
       "   'elements': ['Al', 'P', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [2.71693, 4.2676, 4.267845],\n",
       "   'angles': [86.0386, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[717.9, 24.8, 189.2, -0.0, -0.0, -0.0],\n",
       "   [24.8, 388.0, 119.1, -0.0, -0.0, 0.0],\n",
       "   [189.2, 119.1, 608.1, 0.0, 0.0, -0.0],\n",
       "   [0.0, -0.0, 0.0, 97.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 144.1, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 0.0, 288.5]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.67335,\n",
       "  'epsx': 3.706,\n",
       "  'epsy': 3.3909,\n",
       "  'epsz': 3.3946,\n",
       "  'mepsx': 3.1055,\n",
       "  'mepsy': 2.8546,\n",
       "  'mepsz': 2.857,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '159273',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2788,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85370.xml target='_blank' >JVASP-85370</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '65',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.102,\n",
       "  'poisson': 0.21,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85370.zip,https://ndownloader.figshare.com/files/25254446',\n",
       "   'OPT-Bandst,JVASP-85370.zip,https://ndownloader.figshare.com/files/24007553',\n",
       "   'TBMBJ,JVASP-85370.zip,https://ndownloader.figshare.com/files/23704070',\n",
       "   'DFT-SCF,JVASP-85370.zip,https://ndownloader.figshare.com/files/23545376'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 264.47,\n",
       "  'shear_modulus_gv': 197.98,\n",
       "  'mbj_bandgap': 4.553,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-603719',\n",
       "  'search': '-Al-O-P'},\n",
       " {'jid': 'JVASP-48932',\n",
       "  'spg_number': '1',\n",
       "  'spg_symbol': 'P1',\n",
       "  'formula': 'Li3VCrP4O14',\n",
       "  'formation_energy_peratom': -2.32276,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.191,\n",
       "  'atoms': {'lattice_mat': [[4.942688253593399,\n",
       "     -0.0070488778225154,\n",
       "     0.0226890071499014],\n",
       "    [-2.25804160440475, 6.635252848790188, -0.0107689221107188],\n",
       "    [-0.0214018517230651, -0.078882877024258, 8.180229996440792]],\n",
       "   'coords': [[3.323777884563023, 2.2500555894013816, 1.14315343850367],\n",
       "    [1.1913628882576213, 0.5844633385418648, 2.7520449793829007],\n",
       "    [-0.6816024433211592, 4.339186936302866, 5.297985723084441],\n",
       "    [3.2862401559771173, 1.7957522428195312, 4.159778037116308],\n",
       "    [-0.5960413305426709, 4.747021265021935, 8.13791393330219],\n",
       "    [1.850685770200333, 3.102216465637797, 6.744613209262451],\n",
       "    [1.8723314233139985, 6.040460325773738, 1.6983355741529598],\n",
       "    [0.8402625328546972, 0.48857709690317086, 5.871195849302982],\n",
       "    [0.7637590457533787, 3.440317899842781, 2.5913491870425656],\n",
       "    [-0.16013541986037028, 3.262270446632336, 3.7864982465893884],\n",
       "    [0.0007807978545355028, 3.3840546577184636, 1.2665471730165265],\n",
       "    [0.528236147685632, 3.873080367119855, 6.731292005362745],\n",
       "    [0.970027931538696, 6.04885285702036, 0.48939489323521407],\n",
       "    [1.3818718841391486, 4.916564772480453, 2.759704956578459],\n",
       "    [1.501906747084712, 1.531902847006826, 6.926886601862471],\n",
       "    [2.742279125893698, 3.4049777902552103, 7.951366674030619],\n",
       "    [1.9355641308292968, 2.434234774608144, 2.5696701137649036],\n",
       "    [2.582157094985499, 3.2577115766202454, 5.4119402952841655],\n",
       "    [-1.314952146021708, 5.774420952025425, 6.56403001376444],\n",
       "    [4.070368218103321, 0.7221826775106358, 2.5077465270136976],\n",
       "    [4.359988313748485, 0.915445065209064, 5.62414355914986],\n",
       "    [1.7007786477171318, 0.48482855062770214, 4.582991829293289],\n",
       "    [-1.5760178418044415, 5.8065940592001235, 1.413323276723785]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'V',\n",
       "    'Cr',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.942747, 7.008952, 8.180638],\n",
       "   'angles': [90.5628, 89.8861, 108.8759],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -5.61426,\n",
       "  'epsx': 13.6954,\n",
       "  'epsy': 13.559,\n",
       "  'epsz': 17.6921,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 5.545000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48932.xml target='_blank' >JVASP-48932</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '1',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 2.921,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48932.zip,https://ndownloader.figshare.com/files/24829052',\n",
       "   'OPT-Bandst,JVASP-48932.zip,https://ndownloader.figshare.com/files/23945387',\n",
       "   'DFT-SCF,JVASP-48932.zip,https://ndownloader.figshare.com/files/23420696'],\n",
       "  'nat': 23,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-765133',\n",
       "  'search': '-Cr-Li-O-P-V'},\n",
       " {'jid': 'JVASP-64201',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Ba2LaGa',\n",
       "  'formation_energy_peratom': 0.11533,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.177521159411811, 4.177521159411811],\n",
       "    [4.177521159411811, 0.0, 4.177521159411811],\n",
       "    [4.177521159411811, 4.177521159411811, -0.0]],\n",
       "   'coords': [[6.26628, 6.26628, 6.26628],\n",
       "    [2.08876, 2.08876, 2.08876],\n",
       "    [4.17752, 4.17752, 4.17752],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'La', 'Ga'],\n",
       "   'abc': [5.907905, 5.907905, 5.907905],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.529,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 3250,\n",
       "  'optb88vdw_total_energy': -0.2037,\n",
       "  'epsx': 142.0539,\n",
       "  'epsy': 142.0539,\n",
       "  'epsz': 142.0539,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.724,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.4221,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64201.xml target='_blank' >JVASP-64201</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.504,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64201.zip,https://ndownloader.figshare.com/files/24861449',\n",
       "   'OPT-Bandst,JVASP-64201.zip,https://ndownloader.figshare.com/files/23977922',\n",
       "   'DFT-SCF,JVASP-64201.zip,https://ndownloader.figshare.com/files/23472881'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-123dc37c585b0191',\n",
       "  'search': '-Ba-Ga-La'},\n",
       " {'jid': 'JVASP-64142',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ScSi',\n",
       "  'formation_energy_peratom': 0.66652,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.984492279444239, 4.984492279444239],\n",
       "    [4.984492279444239, 0.0, 4.984492279444239],\n",
       "    [4.984492279444239, 4.984492279444239, -0.0]],\n",
       "   'coords': [[6.241091762896184, 3.727883252613863, 3.727883252613863],\n",
       "    [6.241091762896184, 6.241091762896184, 6.241091762896184],\n",
       "    [3.727883252613863, 6.241091762896184, 3.727883252613863],\n",
       "    [3.727883252613863, 3.727883252613863, 6.241091762896184],\n",
       "    [2.492245, 2.492245, 2.492245],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sc', 'Si'],\n",
       "   'abc': [7.049133, 7.049133, 7.049133],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.123,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.3895,\n",
       "  'epsx': 154.5017,\n",
       "  'epsy': 154.5017,\n",
       "  'epsz': 154.5017,\n",
       "  'mepsx': 253.962,\n",
       "  'mepsy': 227.2445,\n",
       "  'mepsz': 267.3473,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.0410000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9518,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64142.xml target='_blank' >JVASP-64142</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.172,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64142.zip,https://ndownloader.figshare.com/files/24861287',\n",
       "   'OPT-Bandst,JVASP-64142.zip,https://ndownloader.figshare.com/files/23977637',\n",
       "   'TBMBJ,JVASP-64142.zip,https://ndownloader.figshare.com/files/23686202',\n",
       "   'DFT-SCF,JVASP-64142.zip,https://ndownloader.figshare.com/files/23472704'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-012d1273b2e8826e',\n",
       "  'search': '-Ba-Sc-Si'},\n",
       " {'jid': 'JVASP-64993',\n",
       "  'spg_number': '119',\n",
       "  'spg_symbol': 'I-4m2',\n",
       "  'formula': 'Be2CoTe',\n",
       "  'formation_energy_peratom': 0.48721,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.8280199624224052,\n",
       "     1.8280199624224052,\n",
       "     3.8485005729247206],\n",
       "    [1.8280199624224052, -1.8280199624224052, 3.8485005729247206],\n",
       "    [1.8280199624224052, 1.8280199624224052, -3.8485005729247206]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.82802, 0.0, 1.92425],\n",
       "    [0.0, 0.0, 3.8485],\n",
       "    [1.1102230246251565e-16, 1.82802, 1.92425]],\n",
       "   'elements': ['Be', 'Be', 'Co', 'Te'],\n",
       "   'abc': [4.636191, 4.636191, 4.636191],\n",
       "   'angles': [133.5562, 133.5562, 67.7821],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[165.0, 97.6, 78.8, 0.0, 0.0, 0.0],\n",
       "   [97.6, 165.0, 78.8, 0.0, -0.0, -0.0],\n",
       "   [78.8, 78.8, 161.9, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, -5.8, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -54.4, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 0.0, -54.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -2.13287,\n",
       "  'epsx': 87.1432,\n",
       "  'epsy': 87.1432,\n",
       "  'epsz': 78.176,\n",
       "  'mepsx': 84.2157,\n",
       "  'mepsy': 84.2157,\n",
       "  'mepsz': 69.816,\n",
       "  'modes': [-117.44,\n",
       "   -112.85,\n",
       "   -106.42,\n",
       "   -83.25,\n",
       "   -52.39,\n",
       "   0.16,\n",
       "   0.26,\n",
       "   58.04,\n",
       "   135.3,\n",
       "   141.89,\n",
       "   157.72,\n",
       "   172.08,\n",
       "   303.27,\n",
       "   306.98,\n",
       "   345.63,\n",
       "   358.15],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 116.902,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8568,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Be',\n",
       "    'a',\n",
       "    '-2.099',\n",
       "    '0.004',\n",
       "    '0.003',\n",
       "    '0.004',\n",
       "    '-2.099',\n",
       "    '0.003',\n",
       "    '0.003',\n",
       "    '0.003',\n",
       "    '4.198'],\n",
       "   ['Be',\n",
       "    'd',\n",
       "    '2.355',\n",
       "    '0.004',\n",
       "    '0.003',\n",
       "    '0.004',\n",
       "    '2.355',\n",
       "    '0.003',\n",
       "    '0.003',\n",
       "    '0.003',\n",
       "    '-4.71'],\n",
       "   ['Co',\n",
       "    'b',\n",
       "    '3.833',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '3.833',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-7.667'],\n",
       "   ['Te',\n",
       "    'c',\n",
       "    '-58.451',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-58.451',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '116.902']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64993.xml target='_blank' >JVASP-64993</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '119',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.603,\n",
       "  'poisson': 0.59,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64993.zip,https://ndownloader.figshare.com/files/23079071',\n",
       "   'OPT-LOPTICS,JVASP-64993.zip,https://ndownloader.figshare.com/files/24890213',\n",
       "   'OPT-Bandst,JVASP-64993.zip,https://ndownloader.figshare.com/files/23976212',\n",
       "   'TBMBJ,JVASP-64993.zip,https://ndownloader.figshare.com/files/23686895',\n",
       "   'DFT-SCF,JVASP-64993.zip,https://ndownloader.figshare.com/files/23489591'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 111.37,\n",
       "  'shear_modulus_gv': -7.14,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ebf796aa5f553604',\n",
       "  'search': '-Be-Co-Te'},\n",
       " {'jid': 'JVASP-48169',\n",
       "  'spg_number': '4',\n",
       "  'spg_symbol': 'P2_1',\n",
       "  'formula': 'Li5MnO3F',\n",
       "  'formation_energy_peratom': -2.07253,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.597,\n",
       "  'atoms': {'lattice_mat': [[4.648535641582059,\n",
       "     -0.0125601750473136,\n",
       "     0.0287021675998499],\n",
       "    [0.0179714347380975, 6.592391339165209, -0.0092063640919392],\n",
       "    [0.0733576582035957, 0.0088846599136312, 6.560810359728765]],\n",
       "   'coords': [[4.511656869113445, 2.0185630449781824, 1.6603515525932089],\n",
       "    [4.641700821147491, 4.775708809473549, 4.451996554002225],\n",
       "    [4.48718553509581, 0.03767161911515977, 3.135912199567487],\n",
       "    [2.2091392843142335, 0.297617115100291, 3.100835110101442],\n",
       "    [2.454532665341657, 1.4862101218625117, 5.095541816946435],\n",
       "    [2.2969104347732254, 5.28482182182999, 4.917129880524094],\n",
       "    [2.5141471647265816, 5.319703836077589, 1.3247990024660858],\n",
       "    [2.6012428142118424, 3.343559565209765, 6.415521135305971],\n",
       "    [0.23213786217324767, 3.6038620788676483, 6.4212736108700055],\n",
       "    [0.15353689688258598, 1.9940058330187138, 4.600198263966182],\n",
       "    [4.560692411376937, 0.07657135350588082, 6.362330920656571],\n",
       "    [2.527918836826021, 3.3739101341524607, 3.1890685056587524],\n",
       "    [3.8553353208492225, 1.9289331148078872, 6.404898026365338],\n",
       "    [3.504446560244502, 1.677507265647323, 3.2603498678076503],\n",
       "    [3.5929662292709437, 4.977727841215319, 6.286544026671484],\n",
       "    [1.373127248769033, 3.451020251036913, 4.86726511344963],\n",
       "    [3.2433216455565583, 5.222245696627094, 3.141314280647715],\n",
       "    [1.0673101382902077, 0.15528906196286474, 4.655261852819203],\n",
       "    [1.307261413101503, 3.4911036832346, 1.3447902759833303],\n",
       "    [1.060125109544934, 0.1958948028862891, 1.616763020947193]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.648646, 6.592421, 6.561226],\n",
       "   'angles': [90.0008, 89.0058, 89.9991],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 10.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -4.04135,\n",
       "  'epsx': 26.7473,\n",
       "  'epsy': 58.3037,\n",
       "  'epsz': 41.3483,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 9.139999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.05321,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 10.69390753,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.25003641,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 7.44387112,\n",
       "  'max_ir_mode': 1.59,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48169.xml target='_blank' >JVASP-48169</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '4',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.588,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-48169.zip,https://ndownloader.figshare.com/files/22955651',\n",
       "   'OPT-LOPTICS,JVASP-48169.zip,https://ndownloader.figshare.com/files/24826154',\n",
       "   'OPT-Bandst,JVASP-48169.zip,https://ndownloader.figshare.com/files/23941817',\n",
       "   'DFT-SCF,JVASP-48169.zip,https://ndownloader.figshare.com/files/23430620'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763434',\n",
       "  'search': '-F-Li-Mn-O'},\n",
       " {'jid': 'JVASP-90174',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Zr2BIr6',\n",
       "  'formation_energy_peratom': -0.84126,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-4.068022162334481, -4.068022162334481, -0.0],\n",
       "    [-4.068022162334481, 0.0, -4.068022162334481],\n",
       "    [0.0, -4.068022162334481, -4.068022162334481]],\n",
       "   'coords': [[-2.03401, -2.03401, -2.03401],\n",
       "    [-6.102029999999999, -6.102029999999999, -6.102029999999999],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-4.068020000000001, -4.068020000000001, -2.1025214707621354],\n",
       "    [-4.068020000000001, -6.033518529237865, -4.068020000000001],\n",
       "    [-6.033518529237865, -4.068020000000001, -4.068020000000001],\n",
       "    [-4.068020000000001, -4.068020000000001, -6.033518529237865],\n",
       "    [-4.068020000000001, -2.1025214707621354, -4.068020000000001],\n",
       "    [-2.1025214707621354, -4.068020000000001, -4.068020000000001]],\n",
       "   'elements': ['Zr', 'Zr', 'B', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir', 'Ir'],\n",
       "   'abc': [5.753049, 5.753049, 5.753049],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -6.88392,\n",
       "  'epsx': 83.9884,\n",
       "  'epsy': 83.9884,\n",
       "  'epsz': 83.9884,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90174.xml target='_blank' >JVASP-90174</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 16.607,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078623',\n",
       "  'search': '-B-Ir-Zr'},\n",
       " {'jid': 'JVASP-22620',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'KNiF3',\n",
       "  'formation_energy_peratom': -2.27054,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.9901396092244727, -0.0, 0.0],\n",
       "    [-0.0, 3.9901396092244727, 0.0],\n",
       "    [0.0, -0.0, 3.9901396092244727]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.99507, 1.99507, 1.99507],\n",
       "    [0.0, 1.99507, 1.99507],\n",
       "    [1.99507, 0.0, 1.99507],\n",
       "    [1.99507, 1.99507, 0.0]],\n",
       "   'elements': ['K', 'Ni', 'F', 'F', 'F'],\n",
       "   'abc': [3.99014, 3.99014, 3.99014],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -2.18172,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 120.338,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '15426,56098,44786,37255',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0361,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['K',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['Ni', 'b', '-0.0', '0.0', '0.0', '0.0', '0.0', '0.0', '0.0', '0.0', '0.0'],\n",
       "   ['F',\n",
       "    'c',\n",
       "    '120.338',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-60.169',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-60.169']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22620.xml target='_blank' >JVASP-22620</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.046,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-22620.zip,https://ndownloader.figshare.com/files/23837678',\n",
       "   'DFT-SCF,JVASP-22620.zip,https://ndownloader.figshare.com/files/23286449'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-560976',\n",
       "  'search': '-F-K-Ni'},\n",
       " {'jid': 'JVASP-65108',\n",
       "  'spg_number': '123',\n",
       "  'spg_symbol': 'P4/mmm',\n",
       "  'formula': 'MgBe2Cl',\n",
       "  'formation_energy_peratom': 0.45182,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.972219398941449, 0.0, -0.0],\n",
       "    [0.0, 2.972219398941449, 0.0],\n",
       "    [0.0, 0.0, 7.197330443717701]],\n",
       "   'coords': [[1.48611, 1.48611, 3.598665],\n",
       "    [0.0, 0.0, 5.386250613510276],\n",
       "    [0.0, 0.0, 1.811079386489724],\n",
       "    [1.48611, 1.48611, 0.0]],\n",
       "   'elements': ['Mg', 'Be', 'Be', 'Cl'],\n",
       "   'abc': [2.97222, 2.97222, 7.19733],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[53.276576919497245,\n",
       "    30.49346437791293,\n",
       "    18.959264572099045,\n",
       "    11.147994984249223,\n",
       "    66.04018295723498,\n",
       "    35.243722188462016],\n",
       "   [38.157252754651296,\n",
       "    38.76398640318348,\n",
       "    34.859031611477704,\n",
       "    2.907451014874553,\n",
       "    43.713820751620915,\n",
       "    53.253242906634476],\n",
       "   [27.01858749081177,\n",
       "    31.923521339681827,\n",
       "    43.41613253862663,\n",
       "    20.461676043948543,\n",
       "    12.404321700309481,\n",
       "    64.21167441619818],\n",
       "   [0.7373111572249087,\n",
       "    21.789455468253337,\n",
       "    52.78950343202213,\n",
       "    28.31772592266522,\n",
       "    4.095316592890555,\n",
       "    78.78760412522936],\n",
       "   [7.105415497303127,\n",
       "    12.802928163095672,\n",
       "    59.351692924420405,\n",
       "    45.15431593063813,\n",
       "    3.8444608388980015,\n",
       "    37.01711153112268],\n",
       "   [22.57491299296825,\n",
       "    11.241272040328823,\n",
       "    19.978916034125064,\n",
       "    54.74629841707507,\n",
       "    27.14612029845412,\n",
       "    8.093414068380426]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1000,\n",
       "  'optb88vdw_total_energy': -0.52117,\n",
       "  'epsx': 60.3614,\n",
       "  'epsy': 60.3614,\n",
       "  'epsz': 72.0378,\n",
       "  'mepsx': 80.3337,\n",
       "  'mepsy': 80.3337,\n",
       "  'mepsz': 61.5813,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 58.818,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.2041,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Mg',\n",
       "    'd',\n",
       "    '0.638',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.638',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-1.276'],\n",
       "   ['Be',\n",
       "    'g',\n",
       "    '-1.503',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-1.503',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '3.006'],\n",
       "   ['Cl',\n",
       "    'c',\n",
       "    '-29.409',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-29.409',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '58.818']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65108.xml target='_blank' >JVASP-65108</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '123',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 2.031,\n",
       "  'poisson': 0.2,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65108.zip,https://ndownloader.figshare.com/files/24891179',\n",
       "   'OPT-Bandst,JVASP-65108.zip,https://ndownloader.figshare.com/files/23977064',\n",
       "   'TBMBJ,JVASP-65108.zip,https://ndownloader.figshare.com/files/23686982',\n",
       "   'DFT-SCF,JVASP-65108.zip,https://ndownloader.figshare.com/files/23490044'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 34.84,\n",
       "  'shear_modulus_gv': 11.15,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-4e8f4d9e7ddd7d17',\n",
       "  'search': '-Be-Cl-Mg'},\n",
       " {'jid': 'JVASP-107784',\n",
       "  'spg_number': '143',\n",
       "  'spg_symbol': 'P3',\n",
       "  'formula': 'NaCaLaF6',\n",
       "  'formation_energy_peratom': -4.01408,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 6.581,\n",
       "  'atoms': {'lattice_mat': [[3.760562622403739, -0.0, 2e-16],\n",
       "    [8e-16, 5.262989123343354, -3.0385879868142496],\n",
       "    [-0.0, 4.474815e-10, 6.077176264505429]],\n",
       "   'coords': [[3.684616501368359, 0.0, 0.0],\n",
       "    [2.795833684666657, 1.7543300000000126, 3.0385899999999784],\n",
       "    [0.9782336889538872, 3.508659999999988, 2.1795140507189596e-14],\n",
       "    [0.9352514029946799, 0.45641135447572023, 2.0704543859444122],\n",
       "    [0.9352514029946799, 3.241718998275292, 2.398626804564767],\n",
       "    [0.9352514029946799, 1.5648596472490262, 4.646688809490754],\n",
       "    [2.8461206261404834, 4.841929797607824, 0.9237240372881226],\n",
       "    [2.8461206261404834, 2.042056962847583, 0.6927839319703321],\n",
       "    [2.8461206261404834, 3.64199329217446, -1.6165080604160973]],\n",
       "   'elements': ['Na', 'Ca', 'La', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [3.76056, 6.077178, 6.07718],\n",
       "   'angles': [120.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.99272,\n",
       "  'epsx': 2.5627,\n",
       "  'epsy': 2.5372,\n",
       "  'epsz': 2.5372,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107784.xml target='_blank' >JVASP-107784</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '143',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.362,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1246093',\n",
       "  'search': '-Ca-F-La-Na'},\n",
       " {'jid': 'JVASP-98451',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'K2Ca4Si8O21',\n",
       "  'formation_energy_peratom': -3.04331,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.589,\n",
       "  'atoms': {'lattice_mat': [[6.577963887430103,\n",
       "     -0.0102269445624994,\n",
       "     -1.8068574936740844],\n",
       "    [-2.6757491192792675, 6.553492572028952, -0.8100684011120177],\n",
       "    [0.0049897715293452, -0.0178960738764184, 11.249114913883469]],\n",
       "   'coords': [[2.9758497772364745, 4.653500953928961, 2.9433450535453884],\n",
       "    [0.931350222763522, 1.8718590460710398, 5.688834946454617],\n",
       "    [2.2354371288755632, 5.113905430792517, 7.353219421328877],\n",
       "    [1.6717628711244372, 1.4114545692074816, 1.2789605786711173],\n",
       "    [0.46479305429857537, 4.802845588115253, -0.8107118486378377],\n",
       "    [3.442406945701422, 1.7225144118847449, 9.442891848637837],\n",
       "    [-0.551984740270217, 3.4604875914860562, 2.2136799840465446],\n",
       "    [4.4591847402702145, 3.064872408513943, 6.418500015953457],\n",
       "    [3.848395907168465, 1.3108389169764634, 3.9408599083563476],\n",
       "    [0.05880409283153141, 5.214521083023541, 4.691320091643661],\n",
       "    [-1.2777953269884443, 5.91007761077493, 7.340313486427986],\n",
       "    [3.898103206409978, 4.95765355352311, -0.9919545982695763],\n",
       "    [0.009096793590022509, 1.567706446476891, 9.624134598269576],\n",
       "    [5.184995326988441, 0.6152823892250728, 1.2918665135720109],\n",
       "    [-0.660944709532385, 3.003864947754972, 9.0307419248878],\n",
       "    [3.1829997488444155, 2.648728839813026, 7.276281493100954],\n",
       "    [0.7242002511555833, 3.8766311601869736, 1.3558985068990475],\n",
       "    [2.6773644867529134, 2.072599558846836, 3.193803355839077],\n",
       "    [1.2298355132470864, 4.452760441153162, 5.43837664416093],\n",
       "    [-0.39278457144726, 1.840690288813281, 2.5753376215899544],\n",
       "    [4.2999845714472595, 4.684669711186715, 6.056842378410041],\n",
       "    [4.568144709532383, 3.5214950522450295, -0.39856192488779324],\n",
       "    [3.4318714342552634, 5.813699013608632, 0.36660111099517967],\n",
       "    [0.11272471655265652, 5.958377796495801, 8.143148930729659],\n",
       "    [1.3417371800929716, 2.012338155365618, 10.397233027278364],\n",
       "    [2.565462819907031, 4.513021844634382, -1.7650530272783649],\n",
       "    [-1.5221633700681736, 5.748708797727192, 0.018822767272243617],\n",
       "    [5.429363370068176, 0.7766512022728081, 8.613357232727752],\n",
       "    [3.794475283447346, 0.5669822035041985, 0.4890310692703431],\n",
       "    [-1.1456379985830947, 5.745409684139506, 5.701822213924368],\n",
       "    [-0.7810704361317727, 4.267885349599873, 3.627483298106682],\n",
       "    [4.688270436131768, 2.2574746504001313, 5.004696701893319],\n",
       "    [3.291475, -0.014065, 4.721125],\n",
       "    [0.47532856574473686, 0.7116609863913694, 8.26557888900482],\n",
       "    [5.052837998583094, 0.7799503158604951, 2.9303577860756373]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.821613, 7.124892, 11.249125],\n",
       "   'angles': [96.6224, 105.3338, 109.4753],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.78427,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98451.xml target='_blank' >JVASP-98451</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 2.739,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 35,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1019746',\n",
       "  'search': '-Ca-K-O-Si'},\n",
       " {'jid': 'JVASP-48472',\n",
       "  'spg_number': '186',\n",
       "  'spg_symbol': 'P6_3mc',\n",
       "  'formula': 'Na6CoO4',\n",
       "  'formation_energy_peratom': -1.32439,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.796330477683217, -6.575437964436788, 0.0],\n",
       "    [3.796330477683217, 6.575437964436788, 0.0],\n",
       "    [0.0, 0.0, 5.847500263463698]],\n",
       "   'coords': [[1.611121429317975, 0.9301818941967606, 3.131011527297504],\n",
       "    [5.981538570682026, -0.930181894196762, 0.20726152729750383],\n",
       "    [1.611121429317975, -0.9301818941967607, 0.20726152729750383],\n",
       "    [5.27506083177645, -3.045563822672598, 2.1521362573391247],\n",
       "    [2.3175991682235497, -3.0455638226725976, 2.1521362573391247],\n",
       "    [3.796329999999999, 4.715076211606386, 3.131011527297504],\n",
       "    [3.7963299999999998, -0.4843255055347729, 2.1521362573391247],\n",
       "    [5.27506083177645, 3.045563822672598, 5.075886257339127],\n",
       "    [2.3175991682235497, 3.0455638226725976, 5.075886257339127],\n",
       "    [5.981538570682026, 0.9301818941967619, 3.131011527297504],\n",
       "    [3.7963299999999998, 0.4843255055347726, 5.075886257339127],\n",
       "    [3.796329999999999, -4.7150762116063865, 0.20726152729750383],\n",
       "    [3.79633, 2.1918177169599575, 1.5182476653748247],\n",
       "    [3.79633, -2.191817716959958, 4.4419976653748225],\n",
       "    [3.79633, -2.191817716959958, 0.5592551468114525],\n",
       "    [2.1617318818884503, 1.2480815428350673, 0.8541416163012667],\n",
       "    [3.79633, 2.1918177169599575, 3.483005146811452],\n",
       "    [5.43092811811155, 1.248081542835066, 0.8541416163012667],\n",
       "    [3.79633, 4.079290065209927, 0.8541416163012667],\n",
       "    [3.79633, -4.079290065209927, 3.777891616301265],\n",
       "    [2.1617318818884503, -1.2480815428350673, 3.777891616301265],\n",
       "    [5.43092811811155, -1.2480815428350662, 3.777891616301265]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.592663, 7.592663, 5.8475],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.062,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -2.37532,\n",
       "  'epsx': 45.2115,\n",
       "  'epsy': 45.2115,\n",
       "  'epsz': 20.8372,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 5.615,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -81.15666666666665,\n",
       "  'p-Seebeck': -91.52666666666666,\n",
       "  'n-powerfact': 622.88,\n",
       "  'p-powerfact': 638.63,\n",
       "  'ncond': 94511.84666666668,\n",
       "  'pcond': 76287.51333333332,\n",
       "  'nkappa': 161147550000000.03,\n",
       "  'pkappa': 143696300000000.0,\n",
       "  'ehull': 0.0816,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48472.xml target='_blank' >JVASP-48472</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '186',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 2.968,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48472.zip,https://ndownloader.figshare.com/files/24827762',\n",
       "   'OPT-Bandst,JVASP-48472.zip,https://ndownloader.figshare.com/files/23944043',\n",
       "   'DFT-SCF,JVASP-48472.zip,https://ndownloader.figshare.com/files/23419568'],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764061',\n",
       "  'search': '-Co-Na-O'},\n",
       " {'jid': 'JVASP-91703',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'ErH3',\n",
       "  'formation_energy_peratom': -0.45219,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.7794851791134307, -3.082922809336375, -0.0],\n",
       "    [-1.7794851791134307, 3.082922809336375, 0.0],\n",
       "    [0.0, 0.0, -6.030118655069849]],\n",
       "   'coords': [[-1.77949, -1.0274460297182544, -4.52259],\n",
       "    [-1.77949, 1.0274460297182542, -1.50753],\n",
       "    [0.0, 0.0, -3.01506],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-1.7794900000000002, -1.0278104670555834, -0.5859851216912803],\n",
       "    [-1.7794900000000002, 1.0278104670555834, -5.44413487830872],\n",
       "    [-1.7794900000000002, 1.0278104670555834, -3.60104512169128],\n",
       "    [-1.7794900000000002, -1.0278104670555834, -2.42907487830872]],\n",
       "   'elements': ['Er', 'Er', 'H', 'H', 'H', 'H', 'H', 'H'],\n",
       "   'abc': [3.559632, 3.559632, 6.03012],\n",
       "   'angles': [90.0, 90.0, 120.0121],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -3.47163,\n",
       "  'epsx': 17.4551,\n",
       "  'epsy': 17.4584,\n",
       "  'epsz': 80.1826,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1306,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91703.xml target='_blank' >JVASP-91703</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 8.547,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079370',\n",
       "  'search': '-Er-H'},\n",
       " {'jid': 'JVASP-86157',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'DyP2Pt8',\n",
       "  'formation_energy_peratom': -0.62079,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.8975307224531996,\n",
       "     -2.12276866958e-05,\n",
       "     1.0581879255338407],\n",
       "    [1.8871336293778966, 6.0113349345301845, 0.7559326743443454],\n",
       "    [-0.023965437610174, -0.0109562882321295, 7.794454611232637]],\n",
       "   'coords': [[2.880345, 3.000175, 4.804285],\n",
       "    [0.5363770018927841, 1.0332270052407493, 5.730928405431105],\n",
       "    [5.224312998107215, 4.967122994759249, 3.8776415945688947],\n",
       "    [1.1175124309419826, 0.8844545987272705, 3.5903637298261692],\n",
       "    [4.148841960833492, 3.0526271383642154, 7.8389753893441405],\n",
       "    [1.6118480391665093, 2.9477228616357842, 1.7695946106558604],\n",
       "    [2.178025582468679, 4.902914204195441, 7.391079003430359],\n",
       "    [2.1687693896911497, 1.065655002993981, 7.4253490282498955],\n",
       "    [3.5919206103088515, 4.934694997006019, 2.183220971750103],\n",
       "    [4.643177569058016, 5.115895401272727, 6.018206270173833],\n",
       "    [3.5826644175313214, 1.0974357958045589, 2.2174909965696403]],\n",
       "   'elements': ['Dy',\n",
       "    'P',\n",
       "    'P',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt'],\n",
       "   'abc': [4.038627, 6.345769, 7.794495],\n",
       "   'angles': [83.2881, 74.9864, 71.4458],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -4.05251,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '418227',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86157.xml target='_blank' >JVASP-86157</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 16.217,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86157.zip,https://ndownloader.figshare.com/files/24011327',\n",
       "   'DFT-SCF,JVASP-86157.zip,https://ndownloader.figshare.com/files/23566811'],\n",
       "  'nat': 11,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568782',\n",
       "  'search': '-Dy-P-Pt'},\n",
       " {'jid': 'JVASP-64738',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MgSc',\n",
       "  'formation_energy_peratom': 0.53522,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.170078384643976, 5.170078384643976],\n",
       "    [5.170078384643976, -0.0, 5.170078384643976],\n",
       "    [5.170078384643976, 5.170078384643976, -0.0]],\n",
       "   'coords': [[6.464306496506621, 3.8758483334133182, 3.8758483334133182],\n",
       "    [6.464306496506621, 6.464306496506621, 6.464306496506621],\n",
       "    [3.8758483334133182, 6.464306496506621, 3.875848333413318],\n",
       "    [3.875848333413318, 3.875848333413318, 6.464306496506621],\n",
       "    [2.58504, 2.58504, 2.58504],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'Sc'],\n",
       "   'abc': [7.311597, 7.311597, 7.311597],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.899,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[19.4, 8.3, 8.3, 0.0, 0.0, 0.0],\n",
       "   [8.3, 19.4, 8.3, 0.0, 0.0, -0.0],\n",
       "   [8.3, 8.3, 19.4, -0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, -2.1, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, -2.1, 0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 0.0, -2.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.36287,\n",
       "  'epsx': 178.6493,\n",
       "  'epsy': 178.6493,\n",
       "  'epsz': 178.6493,\n",
       "  'mepsx': 337.1907,\n",
       "  'mepsy': 341.9359,\n",
       "  'mepsz': 336.0552,\n",
       "  'modes': [-57.48,\n",
       "   -44.07,\n",
       "   -20.78,\n",
       "   -9.98,\n",
       "   -9.2,\n",
       "   -2.04,\n",
       "   38.2,\n",
       "   46.08,\n",
       "   47.56,\n",
       "   48.46,\n",
       "   60.74,\n",
       "   64.32,\n",
       "   66.12,\n",
       "   68.34,\n",
       "   71.44,\n",
       "   81.04,\n",
       "   86.47,\n",
       "   100.67,\n",
       "   103.35,\n",
       "   126.1],\n",
       "  'magmom_outcar': 0.878,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.5857,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64738.xml target='_blank' >JVASP-64738</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.716,\n",
       "  'poisson': 0.58,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64738.zip,https://ndownloader.figshare.com/files/23078645',\n",
       "   'OPT-LOPTICS,JVASP-64738.zip,https://ndownloader.figshare.com/files/24863168',\n",
       "   'OPT-Bandst,JVASP-64738.zip,https://ndownloader.figshare.com/files/23974910',\n",
       "   'TBMBJ,JVASP-64738.zip,https://ndownloader.figshare.com/files/23686682',\n",
       "   'DFT-SCF,JVASP-64738.zip,https://ndownloader.figshare.com/files/23488637'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 12.0,\n",
       "  'shear_modulus_gv': 0.96,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-cca16069a81e962e',\n",
       "  'search': '-Ba-Mg-Sc'},\n",
       " {'jid': 'JVASP-87046',\n",
       "  'spg_number': '191',\n",
       "  'spg_symbol': 'P6/mmm',\n",
       "  'formula': 'CaNi4B',\n",
       "  'formation_energy_peratom': -0.35388,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.0362590007233905, 0.0, -0.0],\n",
       "    [-2.5181295003616952, 4.361527982714143, 0.0],\n",
       "    [0.0, 0.0, 6.861298090860031]],\n",
       "   'coords': [[0.0, 0.0, 3.43065],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.259065, 2.180765, 5.4510835909307715],\n",
       "    [-1.259065, 2.180765, 5.4510835909307715],\n",
       "    [-2.5181299757561722e-06, 2.9076881205099863, 3.43065],\n",
       "    [2.518132518129976, 1.453841879490014, 3.43065],\n",
       "    [2.51813, 0.0, 5.4510835909307715],\n",
       "    [-1.259065, 2.180765, 1.4102164090692295],\n",
       "    [1.259065, 2.180765, 1.4102164090692295],\n",
       "    [2.51813, 0.0, 1.4102164090692295],\n",
       "    [2.518132518129976, 1.453841879490014, 0.0],\n",
       "    [-2.5181299757561722e-06, 2.9076881205099863, 0.0]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'B',\n",
       "    'B'],\n",
       "   'abc': [5.03626, 5.036261, 6.8613],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -2.17067,\n",
       "  'epsx': 92.0239,\n",
       "  'epsy': 92.0239,\n",
       "  'epsz': 211.8982,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '36504',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87046.xml target='_blank' >JVASP-87046</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '191',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 6.295,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-87046.zip,https://ndownloader.figshare.com/files/25257524',\n",
       "   'OPT-Bandst,JVASP-87046.zip,https://ndownloader.figshare.com/files/24011735',\n",
       "   'DFT-SCF,JVASP-87046.zip,https://ndownloader.figshare.com/files/23568860'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8307',\n",
       "  'search': '-B-Ca-Ni'},\n",
       " {'jid': 'JVASP-22517',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'GaS',\n",
       "  'formation_energy_peratom': -0.70691,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.418,\n",
       "  'atoms': {'lattice_mat': [[3.623857270218823, -4e-16, -0.0],\n",
       "    [-1.8119286351094115, 3.138352548652228, 0.0],\n",
       "    [0.0, 0.0, 15.462801685544655]],\n",
       "   'coords': [[0.0, 0.0, 2.6376324894635914],\n",
       "    [0.0, 0.0, 10.36903248946359],\n",
       "    [0.0, 0.0, 5.093767510536409],\n",
       "    [0.0, 0.0, 12.82516751053641],\n",
       "    [1.8119318119299823, 1.0461156205500102, 1.555180052887815],\n",
       "    [-1.8119299825896936e-06, 2.09223437944999, 9.286580052887814],\n",
       "    [1.8119318119299823, 1.0461156205500102, 6.176219947112181],\n",
       "    [-1.8119299825896936e-06, 2.09223437944999, 13.907619947112186]],\n",
       "   'elements': ['Ga', 'Ga', 'Ga', 'Ga', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [3.62386, 3.623856, 15.4628],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 12.78,\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[110.4, 30.2, 12.1, -0.0, 0.0, 0.0],\n",
       "   [30.2, 110.4, 12.1, 0.0, -0.0, -0.0],\n",
       "   [12.1, 12.1, 34.6, 0.0, -0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 40.1, 0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 10.4, 0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 0.0, 10.4]],\n",
       "  'effective_masses_300K': {'p': [2.25, 2.25, 0.12], 'n': [0.19, 0.19, 0.17]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -1.6657,\n",
       "  'epsx': 7.5254,\n",
       "  'epsy': 7.5254,\n",
       "  'epsz': 7.8505,\n",
       "  'mepsx': 5.8825,\n",
       "  'mepsy': 5.8721,\n",
       "  'mepsz': 5.5898,\n",
       "  'modes': [-0.05,\n",
       "   -0.05,\n",
       "   0.03,\n",
       "   22.42,\n",
       "   22.42,\n",
       "   42.64,\n",
       "   68.04,\n",
       "   68.04,\n",
       "   70.26,\n",
       "   70.26,\n",
       "   171.84,\n",
       "   179.74,\n",
       "   273.37,\n",
       "   273.37,\n",
       "   277.09,\n",
       "   277.09,\n",
       "   278.19,\n",
       "   278.19,\n",
       "   281.65,\n",
       "   281.65,\n",
       "   307.63,\n",
       "   326.93,\n",
       "   349.11,\n",
       "   351.68],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 72.876,\n",
       "  'avg_elec_mass': 0.18333333333333335,\n",
       "  'avg_hole_mass': 1.54,\n",
       "  'icsd': '635254',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 10.53268301,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 7.05704179,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 3.47564611,\n",
       "  'max_ir_mode': 308.15,\n",
       "  'min_ir_mode': 279.43,\n",
       "  'n-Seebeck': -205.18666666666664,\n",
       "  'p-Seebeck': 176.05666666666664,\n",
       "  'n-powerfact': 3242.403333333333,\n",
       "  'p-powerfact': 1947.6133333333335,\n",
       "  'ncond': 74361.03666666667,\n",
       "  'pcond': 77495.16666666667,\n",
       "  'nkappa': 304435556666666.7,\n",
       "  'pkappa': 197140969666666.66,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Ga',\n",
       "    'e',\n",
       "    '36.44',\n",
       "    '-0.001',\n",
       "    '0.0',\n",
       "    '-0.001',\n",
       "    '36.436',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-72.876'],\n",
       "   ['S',\n",
       "    'f',\n",
       "    '28.926',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '28.925',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-57.851']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22517.xml target='_blank' >JVASP-22517</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 3.845,\n",
       "  'poisson': 0.24,\n",
       "  'raw_files': ['FD-ELAST,JVASP-22517.zip,https://ndownloader.figshare.com/files/23036435',\n",
       "   'DFPT,JVASP-22517.zip,https://ndownloader.figshare.com/files/22948535',\n",
       "   'OPT-LOPTICS,JVASP-22517.zip,https://ndownloader.figshare.com/files/24279011',\n",
       "   'OPT-Bandst,JVASP-22517.zip,https://ndownloader.figshare.com/files/23836589',\n",
       "   'TBMBJ,JVASP-22517.zip,https://ndownloader.figshare.com/files/23620100',\n",
       "   'DFT-SCF,JVASP-22517.zip,https://ndownloader.figshare.com/files/23285990'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 40.47,\n",
       "  'shear_modulus_gv': 25.58,\n",
       "  'mbj_bandgap': 2.494,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-556742',\n",
       "  'search': '-Ga-S'},\n",
       " {'jid': 'JVASP-97929',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'CaBePO4F',\n",
       "  'formation_energy_peratom': -3.12111,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 6.185,\n",
       "  'atoms': {'lattice_mat': [[4.74015426190946, 0.0, -0.0553366202241646],\n",
       "    [0.0, 7.698694508196828, 0.0],\n",
       "    [-0.0954127600187781, 0.0, 9.766300994399103]],\n",
       "   'coords': [[-0.042229613095176796, 6.834413284717668, 6.547928186602487],\n",
       "    [4.686969613095178, 0.864276715282333, 3.163031813397507],\n",
       "    [0.005475386904823166, 4.713621715282333, 1.6647781866024915],\n",
       "    [4.639264613095177, 2.9850682847176664, 8.046181813397512],\n",
       "    [2.1316105594634953, 7.039135019540549, 1.550176541513135],\n",
       "    [2.5608344405365036, 3.189790019540548, 3.277633458486864],\n",
       "    [2.5131294405365034, 0.659554980459451, 8.160783458486865],\n",
       "    [2.0839055594634956, 4.508899980459451, 6.433326541513134],\n",
       "    [2.2019244095866317, 1.759736598735245, 5.6513723030200875],\n",
       "    [2.3951105904133687, 5.609081598735243, 8.942737696979911],\n",
       "    [2.2496294095866314, 2.0896084012647544, 0.7682223030200893],\n",
       "    [2.442815590413369, 5.938953401264756, 4.059587696979909],\n",
       "    [1.5829289992661362, 0.8381766348710813, 1.413573623453102],\n",
       "    [1.4658922183205223, 6.508907710611578, 2.9720368399784447],\n",
       "    [3.17884778167948, 1.1897822893884247, 6.738923160021558],\n",
       "    [3.0116495319427035, 1.6729173661384065, 9.310451659496001],\n",
       "    [3.059354531942703, 2.176427633861592, 4.427301659495999],\n",
       "    [1.6330904680572982, 6.025772633861593, 0.4005083405040005],\n",
       "    [1.1183382625370624, 0.7650215487773074, 5.250770284600844],\n",
       "    [3.4786967374629363, 4.614366548777304, 9.343339715399155],\n",
       "    [3.1095160007338647, 4.68752163487108, 3.4142363765468993],\n",
       "    [1.4181872183205224, 5.039127289388422, 7.855186839978441],\n",
       "    [1.585385468057298, 5.522262366138407, 5.283658340503998],\n",
       "    [3.22655278167948, 2.6595627106115756, 1.8557731600215557],\n",
       "    [3.0618110007338646, 6.860513365128919, 8.297386376546896],\n",
       "    [1.5352239992661363, 3.011168365128918, 6.296723623453103],\n",
       "    [1.1660432625370625, 3.0843234512226934, 0.3676202846008476],\n",
       "    [3.5264017374629364, 6.933668451222696, 4.460189715399153],\n",
       "    [0.9857303278682094, 3.1368615920456753, 3.176738441022244],\n",
       "    [0.9380253278682094, 0.7124834079543231, 8.059888441022244],\n",
       "    [3.659009672131791, 4.561828407954324, 6.534221558977755],\n",
       "    [3.706714672131791, 6.986206592045677, 1.6510715589777578]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Be',\n",
       "    'Be',\n",
       "    'Be',\n",
       "    'Be',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.740473, 7.69869, 9.766766],\n",
       "   'angles': [90.0, 91.2286, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.42889,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '48020,20573',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97929.xml target='_blank' >JVASP-97929</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.039,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 32,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-6899',\n",
       "  'search': '-Be-Ca-F-O-P'},\n",
       " {'jid': 'JVASP-64016',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CaOs',\n",
       "  'formation_energy_peratom': 1.05616,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.884609199159835, 4.884609199159835],\n",
       "    [4.884609199159835, -0.0, 4.884609199159835],\n",
       "    [4.884609199159835, 4.884609199159835, 0.0]],\n",
       "   'coords': [[6.125736490574821, 3.643478624815194, 3.643478624815194],\n",
       "    [6.125736490574821, 6.125736490574821, 6.125736490574821],\n",
       "    [3.643478624815194, 6.125736490574821, 3.643478624815194],\n",
       "    [3.643478624815194, 3.643478624815194, 6.125736490574821],\n",
       "    [2.442305, 2.442305, 2.442305],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ca', 'Os'],\n",
       "   'abc': [6.907882, 6.907882, 6.907882],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.04491,\n",
       "  'epsx': 162.2066,\n",
       "  'epsy': 162.2066,\n",
       "  'epsz': 162.2066,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0625,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64016.xml target='_blank' >JVASP-64016</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.554,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64016.zip,https://ndownloader.figshare.com/files/24865589',\n",
       "   'OPT-Bandst,JVASP-64016.zip,https://ndownloader.figshare.com/files/23976785',\n",
       "   'DFT-SCF,JVASP-64016.zip,https://ndownloader.figshare.com/files/23471972'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-88759a44d6581274',\n",
       "  'search': '-Ba-Ca-Os'},\n",
       " {'jid': 'JVASP-97440',\n",
       "  'spg_number': '13',\n",
       "  'spg_symbol': 'P2/c',\n",
       "  'formula': 'Nd7S6Cl9',\n",
       "  'formation_energy_peratom': -2.32805,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.113,\n",
       "  'atoms': {'lattice_mat': [[6.690905267488303, 0.0, 0.0],\n",
       "    [0.0, 6.925199387664128, -0.9211560163828951],\n",
       "    [0.0, -0.0725380484848929, 24.406993166125126]],\n",
       "   'coords': [[1.920477381217814, 1.7313, -0.23029],\n",
       "    [4.657286472560767, 2.612045416943692, 3.151019211506313],\n",
       "    [4.808256549085522, 3.4865321331577195, 9.8537469277092],\n",
       "    [2.0336235274392322, 6.074645416943694, 2.690439211506313],\n",
       "    [1.8826534509144799, 0.023932133157719988, 10.314326927709198],\n",
       "    [2.034898113319741, 0.9006933001129515, 17.330008349288367],\n",
       "    [4.656011886680259, 4.363293300112951, 16.869428349288366],\n",
       "    [4.656011886680259, 5.951966699887049, 6.15582165071164],\n",
       "    [2.034898113319741, 2.4893666998870483, 6.61640165071164],\n",
       "    [2.0336235274392322, 4.240614583056306, 20.334810788493687],\n",
       "    [4.770432618782185, 5.1939, -0.69087],\n",
       "    [1.8826534509144799, 3.3661278668422816, 13.632083072290822],\n",
       "    [4.657286472560767, 0.7780145830563071, 20.795390788493687],\n",
       "    [4.808256549085522, 6.82872786684228, 13.171503072290822],\n",
       "    [2.972265825086212, 4.736867703927198, 8.173391319037552],\n",
       "    [3.723257791604524, 0.8067690549597006, 5.1970267851408165],\n",
       "    [3.7186441749137873, 2.115792296072803, 15.312438680962439],\n",
       "    [2.9676522083954744, 6.045890945040299, 18.28880321485918],\n",
       "    [2.972265825086212, 5.578392296072804, 14.851858680962438],\n",
       "    [3.0892492504869766, 6.3360405646687665, 21.808758538118553],\n",
       "    [3.0892492504869766, 3.9792194353312342, 1.2164914618814517],\n",
       "    [3.601660749513021, 2.8734405646687655, 22.269338538118554],\n",
       "    [2.9676522083954744, 4.269369054959701, 4.736446785140816],\n",
       "    [3.601660749513021, 0.5166194353312346, 1.6770714618814517],\n",
       "    [3.723257791604524, 2.583290945040301, 18.74938321485918],\n",
       "    [3.7186441749137873, 1.274267703927197, 8.63397131903755],\n",
       "    [0.446644532604078, 1.5893360515674806, 4.40844965138045],\n",
       "    [0.28879230142558676, 6.518719040480165, 0.5948639128119784],\n",
       "    [0.5512858022421676, 0.20592051459609897, 7.78712959771077],\n",
       "    [5.924253431869133, 6.1042650439291055, 10.016533712946936],\n",
       "    [3.7218616831643194, 1.69503, 11.973205],\n",
       "    [0.5512858022421676, 3.1841394854039007, 16.159280402289227],\n",
       "    [0.7666565681308692, 0.7483949560708966, 13.469296287053067],\n",
       "    [6.402117698574416, 3.056119040480162, 1.0554439128119788],\n",
       "    [0.28879230142558676, 3.7965409595198363, 22.430386087188023],\n",
       "    [2.969048316835682, 5.15763, 11.512625],\n",
       "    [6.139624197757833, 3.6685205145960995, 7.32654959771077],\n",
       "    [6.139624197757833, 6.646739485403901, 15.698700402289228],\n",
       "    [0.7666565681308692, 2.6416650439291036, 10.477113712946936],\n",
       "    [6.244265467395921, 5.05193605156748, 3.9478696513804508],\n",
       "    [0.446644532604078, 1.800723948432521, 19.537960348619546],\n",
       "    [6.402117698574416, 0.33394095951983765, 22.890966087188023],\n",
       "    [5.924253431869133, 4.210994956070895, 13.008716287053067],\n",
       "    [6.244265467395921, 5.263323948432521, 19.077380348619545]],\n",
       "   'elements': ['Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl'],\n",
       "   'abc': [6.69091, 6.986196, 24.407098],\n",
       "   'angles': [97.747, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.75856,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '50479',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0233,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97440.xml target='_blank' >JVASP-97440</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '13',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.469,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 44,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-559337',\n",
       "  'search': '-Cl-Nd-S'},\n",
       " {'jid': 'JVASP-97862',\n",
       "  'spg_number': '55',\n",
       "  'spg_symbol': 'Pbam',\n",
       "  'formula': 'SiO2',\n",
       "  'formation_energy_peratom': -2.87012,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.621,\n",
       "  'atoms': {'lattice_mat': [[8.371167291858523, 0.0, 0.0],\n",
       "    [0.0, 9.428438750672116, -0.0],\n",
       "    [0.0, 0.0, 9.45969700575184]],\n",
       "   'coords': [[2.6213698445791533, 1.8122079254328949, 0.9446038416828966],\n",
       "    [1.564557212907387, 8.479544716993423, 1.8146229137607308],\n",
       "    [5.749800155420844, 6.526427925432894, 3.785246158317098],\n",
       "    [2.621369844579154, 6.526427925432894, 3.785246158317098],\n",
       "    [6.80661278709261, 3.7653247169934314, 2.91522708623927],\n",
       "    [5.749800155420844, 7.616232074567106, 8.515096158317103],\n",
       "    [6.80661278709261, 5.663115283006577, 6.544472913760722],\n",
       "    [6.80661278709261, 8.479544716993423, 1.8146229137607308],\n",
       "    [5.749800155420844, 1.8122079254328949, 0.9446038416828966],\n",
       "    [5.749800155420844, 2.9020120745671103, 5.6744538416828965],\n",
       "    [6.80661278709261, 0.9488952830065716, 7.645077086239278],\n",
       "    [1.564557212907387, 5.663115283006577, 6.544472913760722],\n",
       "    [2.6213698445791533, 7.616232074567106, 8.515096158317101],\n",
       "    [2.621369844579154, 2.9020120745671103, 5.6744538416828965],\n",
       "    [1.564557212907387, 3.7653247169934314, 2.91522708623927],\n",
       "    [1.564557212907387, 0.9488952830065716, 7.645077086239278],\n",
       "    [6.273713542658883, 7.97721356524066, 3.2676298231910823],\n",
       "    [1.7432850697176112, 4.052536798994439, 6.4253318205115715],\n",
       "    [2.097456457341119, 6.16544643475934, 7.997479823191087],\n",
       "    [0.0, 6.036487501184952, 6.3451084301431395],\n",
       "    [6.273713542658883, 3.2629935652406514, 1.4622201768089167],\n",
       "    [6.273713542658883, 6.16544643475934, 7.997479823191087],\n",
       "    [2.097456457341119, 7.97721356524066, 3.2676298231910823],\n",
       "    [2.437801915300519, 3.0044597891109404, 4.063146229083876],\n",
       "    [5.933368084699481, 3.0044597891109404, 4.063146229083876],\n",
       "    [6.273713542658883, 1.4512264347593467, 6.192070176808913],\n",
       "    [6.627884930282393, 8.766756798994452, 7.764218179488428],\n",
       "    [2.437801915300519, 6.423980210889061, 5.396553770916125],\n",
       "    [0.0, 3.391952498815052, 3.114591569856855],\n",
       "    [2.437801915300519, 7.718679789110939, 0.6667037709161263],\n",
       "    [2.097456457341119, 1.4512264347593467, 6.192070176808913],\n",
       "    [5.933368084699481, 1.7097602108890642, 8.792996229083874],\n",
       "    [1.7432850697176112, 5.375903201005548, 3.034368179488426],\n",
       "    [2.437801915300519, 1.7097602108890642, 8.792996229083874],\n",
       "    [4.185585, 3.1145806110350094, 6.042593637445241],\n",
       "    [0.0, 1.32226750118495, 7.84444156985686],\n",
       "    [1.7432850697176112, 8.766756798994452, 7.764218179488428],\n",
       "    [6.627884930282393, 5.375903201005548, 3.034368179488426],\n",
       "    [5.933368084699481, 7.718679789110939, 0.6667037709161263],\n",
       "    [5.933368084699481, 6.423980210889061, 5.396553770916125],\n",
       "    [4.185585, 1.599639388964984, 1.3127436374452477],\n",
       "    [0.0, 8.106172498815049, 1.6152584301431412],\n",
       "    [6.627884930282393, 4.0525367989944385, 6.4253318205115715],\n",
       "    [2.097456457341119, 3.2629935652406514, 1.4622201768089167],\n",
       "    [1.7432850697176112, 0.6616832010055571, 1.69548182051157],\n",
       "    [4.185585, 6.313859388964981, 3.41710636255475],\n",
       "    [4.185585, 7.828800611035019, 8.146956362554759],\n",
       "    [6.627884930282393, 0.6616832010055571, 1.69548182051157]],\n",
       "   'elements': ['Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [8.37117, 9.42844, 9.4597],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.39831,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '170516',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0312,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97862.xml target='_blank' >JVASP-97862</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '55',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.138,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 48,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-555556',\n",
       "  'search': '-O-Si'},\n",
       " {'jid': 'JVASP-98812',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'FeSe2NCl6',\n",
       "  'formation_energy_peratom': -0.30254,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.102,\n",
       "  'atoms': {'lattice_mat': [[9.508112707284857, 0.1240857459940987, 0.0],\n",
       "    [-3.790953649622625, 9.377264513027772, 0.0],\n",
       "    [0.0, 0.0, 11.402775458083365]],\n",
       "   'coords': [[3.0734343652916776, 0.1525675671242667, 9.193513564231171],\n",
       "    [1.17795936529168, 4.841197567124261, 7.910656435768829],\n",
       "    [4.539200634708325, 4.660152432875735, 3.4921235642311625],\n",
       "    [2.643725634708323, 9.348782432875739, 2.209266435768835],\n",
       "    [5.4445640664181765, 3.5453893272721295, 7.727163854802962],\n",
       "    [0.2725959335818273, 5.955960672727861, 3.6756161451970364],\n",
       "    [5.724811669541297, 4.271596570678902, 10.939488453091451],\n",
       "    [3.5490890664181727, 8.234019327272138, 9.377006145197038],\n",
       "    [3.829336669541294, 8.960226570678909, 6.164681546908548],\n",
       "    [1.8878233304587073, 0.5411234293210935, 5.238098453091459],\n",
       "    [2.1680709335818245, 1.2673306727278688, 2.0257738548029636],\n",
       "    [-0.007651669541291802, 5.229753429321091, 0.4632915469085396],\n",
       "    [3.587250405179561, 8.136488170371717, 7.655331647141946],\n",
       "    [5.482725405179561, 3.447858170371716, 9.448838352858054],\n",
       "    [0.2344345948204371, 6.053491829628283, 1.9539416471419455],\n",
       "    [2.1299095948204347, 1.364861829628289, 3.7474483528580533],\n",
       "    [8.050580786164383, 0.8749959566305003, 9.974836896921776],\n",
       "    [2.1658714657592943, 3.3287435712377147, 6.653680362881794],\n",
       "    [2.6657798694408323, 5.429556429449578, 9.467062664494604],\n",
       "    [5.199785893490056, 2.918313693717415, 4.647729712160443],\n",
       "    [4.561254869440832, 0.740926429449579, 7.637107335505396],\n",
       "    [3.0513801305591617, 4.071793570550423, 1.9357173355054007],\n",
       "    [-0.5533493010474844, 3.995943550546425, 8.964793952448046],\n",
       "    [1.1559051305591626, 8.76042357055042, 3.7656726644945993],\n",
       "    [8.23063043836026, 1.6754869414179725, 6.639312909397921],\n",
       "    [-2.333420786164383, 8.626354043369505, 1.4279431030782221],\n",
       "    [6.3351554383602595, 6.364116941417971, 10.464857090602079],\n",
       "    [5.446763534240706, 1.483976428762292, 0.9522903628818046],\n",
       "    [-0.4379457861643819, 3.937724043369502, 4.27344689692178],\n",
       "    [-0.6179954383602596, 3.1372330585820256, 0.9379229093979249],\n",
       "    [6.270509301047484, 5.50540644945357, 2.4379860475519632],\n",
       "    [0.27039646575929777, 8.017373571237707, 10.450489637118205],\n",
       "    [8.165984301047484, 0.8167764494535712, 3.2634039524480376],\n",
       "    [-2.513470438360261, 7.825863058582028, 4.763467090602074],\n",
       "    [6.155105786164386, 5.563625956630495, 7.129333103078225],\n",
       "    [3.5512885342407046, 6.172606428762293, 4.749099637118197],\n",
       "    [0.5173741065099388, 6.583036306282589, 6.7550502878395635],\n",
       "    [2.4128491065099413, 1.8944063062825833, 10.349119712160437],\n",
       "    [3.3043108934900576, 7.60694369371741, 1.0536602878395567],\n",
       "    [-2.4488243010474875, 8.684573550546432, 8.139376047551954]],\n",
       "   'elements': ['Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl'],\n",
       "   'abc': [9.50892, 10.114559, 11.40278],\n",
       "   'angles': [90.0, 90.0, 111.2643],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.89511,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 18.18,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '75334',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1185,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98812.xml target='_blank' >JVASP-98812</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.863,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 40,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568653',\n",
       "  'search': '-Cl-Fe-N-Se'},\n",
       " {'jid': 'JVASP-86104',\n",
       "  'spg_number': '162',\n",
       "  'spg_symbol': 'P-31m',\n",
       "  'formula': 'Cd2RuC6N6',\n",
       "  'formation_energy_peratom': 0.15309,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.575,\n",
       "  'atoms': {'lattice_mat': [[6.369767293013128, 7.8810896e-09, 0.0],\n",
       "    [-3.1848836533317884, 5.516380863213327, -0.0],\n",
       "    [-0.0, -0.0, 6.674365406856338]],\n",
       "   'coords': [[3.1848898515499693, 1.8387914945400177, 3.3379874905776283],\n",
       "    [1.4845003040979535e-07, 3.6775885054599824, 3.3363825094223722],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.5930402626754299, 0.0003636222820465327, 1.2228933650853244],\n",
       "    [-2.388046212847298, 4.136949134011473, 5.451476634914673],\n",
       "    [2.3886835244772744, 4.1365855117294235, 1.2228933650853244],\n",
       "    [1.5918497373245724, 5.516016377717952, 5.451476634914673],\n",
       "    [5.5729362128472975, 1.3794308659885293, 1.2228933650853244],\n",
       "    [0.7962064755227269, 1.3797944882705748, 5.451476634914673],\n",
       "    [1.2282222432722993, 2.1281570231348006, 4.64616462511551],\n",
       "    [5.140849529446927, 2.127747996895437, 2.0282053748844904],\n",
       "    [1.9566677567276978, 3.388222976865201, 2.0282053748844904],\n",
       "    [2.4571522684753466, 0.00040350985937728215, 2.0282053748844904],\n",
       "    [-1.9559595294469294, 3.3886320031045627, 4.64616462511551],\n",
       "    [0.7277377315246565, 5.515976490140621, 4.64616462511551]],\n",
       "   'elements': ['Cd',\n",
       "    'Cd',\n",
       "    'Ru',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N'],\n",
       "   'abc': [6.36977, 6.369765, 6.67437],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 5.01,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[79.2, 47.1, 56.6, -0.0, -0.0, -5.8],\n",
       "   [47.1, 79.2, 56.6, -0.0, 0.0, 5.8],\n",
       "   [56.6, 56.6, 85.4, -0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 16.0, 5.8, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 5.8, 32.3, 0.0],\n",
       "   [-5.8, 5.8, -0.0, -0.0, 0.0, 32.3]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.86514,\n",
       "  'epsx': 4.0945,\n",
       "  'epsy': 4.0945,\n",
       "  'epsz': 4.8039,\n",
       "  'mepsx': 3.0967,\n",
       "  'mepsy': 2.8803,\n",
       "  'mepsz': 3.4174,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '417822',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1619,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86104.xml target='_blank' >JVASP-86104</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '162',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.413,\n",
       "  'poisson': 0.36,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86104.zip,https://ndownloader.figshare.com/files/25258127',\n",
       "   'OPT-Bandst,JVASP-86104.zip,https://ndownloader.figshare.com/files/24011108',\n",
       "   'TBMBJ,JVASP-86104.zip,https://ndownloader.figshare.com/files/23704469',\n",
       "   'DFT-SCF,JVASP-86104.zip,https://ndownloader.figshare.com/files/23566691'],\n",
       "  'nat': 15,\n",
       "  'bulk_modulus_kv': 62.71,\n",
       "  'shear_modulus_gv': 21.69,\n",
       "  'mbj_bandgap': 2.968,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568373',\n",
       "  'search': '-C-Cd-N-Ru'},\n",
       " {'jid': 'JVASP-47967',\n",
       "  'spg_number': '155',\n",
       "  'spg_symbol': 'R32',\n",
       "  'formula': 'LiVC2O6',\n",
       "  'formation_energy_peratom': -1.74319,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.60722527691592, -0.0, -0.0],\n",
       "    [-2.30361263845796, 1.3299907617985354, 5.307146432488097],\n",
       "    [2.30361263845796, -3.9899732506194763, -5.4044823e-09]],\n",
       "   'coords': [[2.303615, -1.32999, 2.653575],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.539770182236586e-06, 1.714260116527386e-13, 4.043682394993702],\n",
       "    [4.6072274602298195, -2.659980000000173, 1.2634676050062976],\n",
       "    [1.2893767262407667, -2.7611927942105323, 1.2737385954926135],\n",
       "    [1.2893774393170876, 0.10121279421053214, 4.033411404507386],\n",
       "    [1.5712711444312042, -2.923943394122246, 4.033411404507347],\n",
       "    [1.5712780132569737, 0.26396339412224556, 1.2737385954926528],\n",
       "    [4.050192105369102, -1.1672354101145805, 4.033411404502258],\n",
       "    [4.050194571384868, -1.4927445898854175, 1.2737385954977414]],\n",
       "   'elements': ['Li', 'V', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [4.60723, 5.936441, 4.60722],\n",
       "   'angles': [112.833, 60.0, 112.8329],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -5.94604,\n",
       "  'epsx': 54.7676,\n",
       "  'epsy': 54.7675,\n",
       "  'epsz': 6.3793,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.816,\n",
       "  'max_efg': 109.908,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 1.46417,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 30.14563355,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 23.52497087,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 8.72187421,\n",
       "  'max_ir_mode': 9.62,\n",
       "  'min_ir_mode': 0.01,\n",
       "  'n-Seebeck': 8.983333333333333,\n",
       "  'p-Seebeck': 7.073333333333333,\n",
       "  'n-powerfact': 20.44666666666667,\n",
       "  'p-powerfact': 8.333333333333334,\n",
       "  'ncond': 181733.07333333333,\n",
       "  'pcond': 182265.99666666667,\n",
       "  'nkappa': 129222956800000.06,\n",
       "  'pkappa': 129153104966666.64,\n",
       "  'ehull': 0.1275,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'b',\n",
       "    '0.412',\n",
       "    '0.001',\n",
       "    '0.0',\n",
       "    '0.001',\n",
       "    '0.413',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.826'],\n",
       "   ['V',\n",
       "    'a',\n",
       "    '23.028',\n",
       "    '0.001',\n",
       "    '0.0',\n",
       "    '0.001',\n",
       "    '23.032',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-46.06'],\n",
       "   ['C',\n",
       "    'c',\n",
       "    '-16.155',\n",
       "    '0.001',\n",
       "    '-0.0',\n",
       "    '0.001',\n",
       "    '-16.157',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '32.312'],\n",
       "   ['O',\n",
       "    'f',\n",
       "    '109.908',\n",
       "    '-29.619',\n",
       "    '-11.775',\n",
       "    '-29.619',\n",
       "    '-103.418',\n",
       "    '21.937',\n",
       "    '-11.775',\n",
       "    '21.937',\n",
       "    '-6.49']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-47967.xml target='_blank' >JVASP-47967</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '155',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.028,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-47967.zip,https://ndownloader.figshare.com/files/22955612',\n",
       "   'OPT-LOPTICS,JVASP-47967.zip,https://ndownloader.figshare.com/files/24825386',\n",
       "   'OPT-Bandst,JVASP-47967.zip,https://ndownloader.figshare.com/files/23941517',\n",
       "   'TBMBJ,JVASP-47967.zip,https://ndownloader.figshare.com/files/23667695',\n",
       "   'DFT-SCF,JVASP-47967.zip,https://ndownloader.figshare.com/files/23430071'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763059',\n",
       "  'search': '-C-Li-O-V'},\n",
       " {'jid': 'JVASP-14619',\n",
       "  'spg_number': '229',\n",
       "  'spg_symbol': 'Im-3m',\n",
       "  'formula': 'Fe',\n",
       "  'formation_energy_peratom': 0.00854,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.30686037078957,\n",
       "     -2.9878659e-09,\n",
       "     -0.8155980312980871],\n",
       "    [-1.1534296919851073, 1.9977995330915863, -0.8155980312980853],\n",
       "    [-2.8303767e-09, -4.9023538e-09, 2.4467950778832357]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['Fe'],\n",
       "   'abc': [2.446795, 2.446796, 2.4468],\n",
       "   'angles': [109.4713, 109.4713, 109.4712],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.172,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[36.9, 283.6, 283.6, -0.0, 0.0, -0.0],\n",
       "   [283.6, 36.9, 283.6, -0.0, -0.0, -0.0],\n",
       "   [283.6, 283.6, 36.9, 0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 124.6, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 124.6, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 0.0, 124.6]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.56186,\n",
       "  'epsx': 219.0903,\n",
       "  'epsy': 219.0904,\n",
       "  'epsz': 219.0903,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [0.0, 121.54],\n",
       "  'magmom_outcar': 2.195,\n",
       "  'max_efg': 0.004,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '53804,633751,64795,52258,53802,631724,631728,631729,631734,631736,44863,76747,53451,53452,181715,64998,64999,180969,180970,180971,159352,159353,159354,631722,181758',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 4.79,\n",
       "  'p-Seebeck': 4.78,\n",
       "  'n-powerfact': 208.33,\n",
       "  'p-powerfact': 207.68999999999997,\n",
       "  'ncond': 9094169.166666666,\n",
       "  'pcond': 9101008.37,\n",
       "  'nkappa': 1.3328053333333334e+16,\n",
       "  'pkappa': 1.3335858000000002e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Fe',\n",
       "    'a',\n",
       "    '0.004',\n",
       "    '0.003',\n",
       "    '-0.001',\n",
       "    '0.003',\n",
       "    '-0.002',\n",
       "    '-0.001',\n",
       "    '-0.001',\n",
       "    '-0.001',\n",
       "    '-0.003']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14619.xml target='_blank' >JVASP-14619</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '229',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.224,\n",
       "  'poisson': -0.03,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14619.zip,https://ndownloader.figshare.com/files/22988084',\n",
       "   'OPT-LOPTICS,JVASP-14619.zip,https://ndownloader.figshare.com/files/24247487',\n",
       "   'OPT-Bandst,JVASP-14619.zip,https://ndownloader.figshare.com/files/23790449',\n",
       "   'DFT-SCF,JVASP-14619.zip,https://ndownloader.figshare.com/files/23217470'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 201.37,\n",
       "  'shear_modulus_gv': 25.42,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-13',\n",
       "  'search': '-Fe'},\n",
       " {'jid': 'JVASP-85928',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'TiTlPS5',\n",
       "  'formation_energy_peratom': -0.78402,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.036,\n",
       "  'atoms': {'lattice_mat': [[6.24272039401649,\n",
       "     0.018070176531629,\n",
       "     -0.8330900511298218],\n",
       "    [-0.4940858729436894, 6.775386770999585, -2.0050316217582744],\n",
       "    [0.0061668939383678, -0.0226503307021106, 9.108972937454881]],\n",
       "   'coords': [[2.998961112968168, 1.8853287811436235, -0.9661645156804016],\n",
       "    [2.755838887031832, 4.885481218856419, 7.237014515680387],\n",
       "    [4.192461262547011, 4.644696740514631, 2.130295903493001],\n",
       "    [1.5623387374529867, 2.126113259485371, 4.1405540965070005],\n",
       "    [1.293229415337437, 6.055265108162016, 4.614683481839715],\n",
       "    [4.461570584662566, 0.7155448918379853, 1.6561665181602871],\n",
       "    [0.6368214663820476, 4.67642956577857, 6.0085088434681095],\n",
       "    [1.807157908849345, 3.6871245326758806, -0.16028044756610152],\n",
       "    [2.4496231665753117, 0.4212485562927664, 1.1418838995961678],\n",
       "    [3.305176833424688, 6.349561443707231, 5.128966100403824],\n",
       "    [0.9186744462865868, 1.0942962033522, 7.110727200382226],\n",
       "    [4.734550047891246, 1.2770604691911795, 3.5501591126129886],\n",
       "    [3.947642091150655, 3.083685467324125, 6.431130447566097],\n",
       "    [1.0202499521087565, 5.493749530808819, 2.7206908873870104],\n",
       "    [4.836125553713412, 5.676513796647797, -0.839877200382224],\n",
       "    [5.117978533617951, 2.0943804342214265, 0.26234115653189305]],\n",
       "   'elements': ['Ti',\n",
       "    'Ti',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'P',\n",
       "    'P',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [6.298088, 7.083091, 9.109],\n",
       "   'angles': [106.5886, 97.5628, 91.6592],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[28.4, 10.4, 10.8, 3.0, 5.7, 0.1],\n",
       "   [10.4, 60.9, 10.8, -1.7, 0.4, -0.6],\n",
       "   [10.8, 10.8, 39.6, -1.6, 6.1, 1.4],\n",
       "   [3.0, -1.7, -1.6, 5.6, 1.9, -0.1],\n",
       "   [5.7, 0.4, 6.1, 1.9, 7.5, -1.8],\n",
       "   [0.1, -0.6, 1.4, -0.1, -1.8, 7.7]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -3.37385,\n",
       "  'epsx': 7.7137,\n",
       "  'epsy': 9.8158,\n",
       "  'epsz': 8.3236,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '171214',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0001,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85928.xml target='_blank' >JVASP-85928</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 3.825,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85928.zip,https://ndownloader.figshare.com/files/25257362',\n",
       "   'OPT-Bandst,JVASP-85928.zip,https://ndownloader.figshare.com/files/24010601',\n",
       "   'DFT-SCF,JVASP-85928.zip,https://ndownloader.figshare.com/files/23566379'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 21.43,\n",
       "  'shear_modulus_gv': 10.62,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-558747',\n",
       "  'search': '-P-S-Ti-Tl'},\n",
       " {'jid': 'JVASP-18513',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'VSe',\n",
       "  'formation_energy_peratom': -0.51504,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.8760615409129018, -3.249433754945948, -0.0],\n",
       "    [1.8760615409129018, 3.249433754945948, 0.0],\n",
       "    [0.0, 0.0, 5.860799469972042]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 2.9304],\n",
       "    [1.87606, 1.0831454996199792, 1.4652],\n",
       "    [1.87606, -1.083145499619979, 4.3956]],\n",
       "   'elements': ['V', 'V', 'Se', 'Se'],\n",
       "   'abc': [3.752119, 3.752119, 5.8608],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.612,\n",
       "  'spillage': 0.059,\n",
       "  'elastic_tensor': [[59.6, 51.9, 138.4, -0.0, 0.0, -0.0],\n",
       "   [51.9, 59.6, 138.4, 0.0, -0.0, 0.0],\n",
       "   [138.4, 138.4, 61.8, 0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 3.9, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 74.4, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 0.0, 74.4]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 0.479,\n",
       "  'maxdiff_bz': 0.5298,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.34129,\n",
       "  'epsx': 151.5794,\n",
       "  'epsy': 151.5793,\n",
       "  'epsz': 233.0184,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.24,\n",
       "   -0.24,\n",
       "   -0.09,\n",
       "   63.74,\n",
       "   99.16,\n",
       "   148.22,\n",
       "   148.22,\n",
       "   158.54,\n",
       "   158.54,\n",
       "   179.66,\n",
       "   197.24,\n",
       "   197.24],\n",
       "  'magmom_outcar': 4.0440000000000005,\n",
       "  'max_efg': 15.52,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '652164,83868,169871',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 12.763333333333334,\n",
       "  'p-Seebeck': 13.706666666666665,\n",
       "  'n-powerfact': 321.61999999999995,\n",
       "  'p-powerfact': 330.63666666666666,\n",
       "  'ncond': 1535052.5133333334,\n",
       "  'pcond': 1536111.5,\n",
       "  'nkappa': 2656474533333334.0,\n",
       "  'pkappa': 2653156666666666.5,\n",
       "  'ehull': 0.1703,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['V',\n",
       "    'a',\n",
       "    '1.346',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '1.347',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-2.694'],\n",
       "   ['Se',\n",
       "    'c',\n",
       "    '7.759',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '7.76',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-15.52']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-18513.xml target='_blank' >JVASP-18513</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 6.037,\n",
       "  'poisson': 0.43,\n",
       "  'raw_files': ['FD-ELAST,JVASP-18513.zip,https://ndownloader.figshare.com/files/23042462',\n",
       "   'OPT-LOPTICS,JVASP-18513.zip,https://ndownloader.figshare.com/files/24259070',\n",
       "   'OPT-Bandst,JVASP-18513.zip,https://ndownloader.figshare.com/files/23817284',\n",
       "   'TBMBJ,JVASP-18513.zip,https://ndownloader.figshare.com/files/23617601',\n",
       "   'DFT-SCF,JVASP-18513.zip,https://ndownloader.figshare.com/files/23251514'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 93.16,\n",
       "  'shear_modulus_gv': 20.69,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-29131',\n",
       "  'search': '-Se-V'},\n",
       " {'jid': 'JVASP-90585',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'LiMg3',\n",
       "  'formation_energy_peratom': -0.03873,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.951813871948255, 0.0, -1e-16],\n",
       "    [0.0, 4.951813871948255, 0.0],\n",
       "    [0.0, 0.0, 7.0380145962480745]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.475905, 2.475905, 3.519005],\n",
       "    [2.475905, 2.475905, 0.0],\n",
       "    [2.475905, 0.0, 1.7595025],\n",
       "    [0.0, 2.475905, 1.7595025],\n",
       "    [0.0, 0.0, 3.519005],\n",
       "    [0.0, 2.475905, 5.2785075],\n",
       "    [2.475905, 0.0, 5.2785075]],\n",
       "   'elements': ['Li', 'Li', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'],\n",
       "   'abc': [4.95181, 4.95181, 7.03801],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': 0.57988,\n",
       "  'epsx': 83.6635,\n",
       "  'epsy': 83.6635,\n",
       "  'epsz': 76.3234,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0233,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90585.xml target='_blank' >JVASP-90585</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 1.537,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1094567',\n",
       "  'search': '-Li-Mg'},\n",
       " {'jid': 'JVASP-48390',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'Li4Co3O3F4',\n",
       "  'formation_energy_peratom': -2.06266,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, -2.0505577242071973, -2.0505577242071973],\n",
       "    [0.0, 2.0505577242071973, -2.0505577242071973],\n",
       "    [14.741694268854026, -0.0, 2.0505577242071973]],\n",
       "   'coords': [[6.467759499835698,\n",
       "     -2.5893092344637294e-17,\n",
       "     -5.178618468927459e-17],\n",
       "    [8.493821695428474, -8.605104453791821e-17, -2.050560000000015],\n",
       "    [10.45979026292147, 4.78949084383308e-17, 2.0505600097163866e-06],\n",
       "    [12.485837716824385, 9.033932728880835e-17, -2.050559999999985],\n",
       "    [14.696188636121335, 5.807540805549104e-17, -4.10112000432728e-06],\n",
       "    [2.1059536083299895, 5.551088690935889e-18, -2.050560009666409e-06],\n",
       "    [4.2574085805386455, 5.703246227326541e-17, -2.050560000000014],\n",
       "    [14.608116839985566, 1.6953063436143978e-16, -2.0505641011199893],\n",
       "    [2.1059536083299895, -1.0757619662626906e-16, -2.0505620505600097],\n",
       "    [4.345480376674415, -2.0885146904806164e-17, -1.5559924007838037e-16],\n",
       "    [6.516826766757717, -3.494854184092345e-17, -2.0505579494399906],\n",
       "    [8.481517804534707, 1.128355198176548e-17, 2.0505600096431635e-06],\n",
       "    [10.472079412125378, -3.5406469050090934e-17, -2.0505620505599964],\n",
       "    [12.436785191592335, -4.0095045241157447e-19, 2.2685599163271294e-16]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [2.89993, 2.89993, 14.883623],\n",
       "   'angles': [95.5906, 95.5906, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.221,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.55, 0.0, 0.0], 'n': [0.55, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -3.89486,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 8.055999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.18333333333333335,\n",
       "  'avg_hole_mass': 0.18333333333333335,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 37.330000000000005,\n",
       "  'p-Seebeck': 37.843333333333334,\n",
       "  'n-powerfact': 365.3833333333334,\n",
       "  'p-powerfact': 368.57,\n",
       "  'ncond': 814090.9966666667,\n",
       "  'pcond': 816573.0299999999,\n",
       "  'nkappa': 1266962840193333.2,\n",
       "  'pkappa': 1271424412094667.0,\n",
       "  'ehull': 0.1768,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48390.xml target='_blank' >JVASP-48390</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.401,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-48390.zip,https://ndownloader.figshare.com/files/23431538'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763954',\n",
       "  'search': '-Co-F-Li-O'},\n",
       " {'jid': 'JVASP-43529',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'LiV2F7',\n",
       "  'formation_energy_peratom': -2.95929,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-6.99723539e-08,\n",
       "     7.23942771826699,\n",
       "     -1.75603436e-08],\n",
       "    [-6.465121297543156, 3.619712935107535, 1.1407101218048525],\n",
       "    [-0.7268460950056765, -6.2217117e-09, 5.112495248657608]],\n",
       "   'coords': [[-0.18171249986895488, 3.555548183821035, 1.2781250000336049],\n",
       "    [-0.5451375001310449, 3.6838818161789613, 3.8343749999663936],\n",
       "    [-4.871823638985375, 4.897221443202476, 4.5116653409548775],\n",
       "    [-4.508398638891176, 9.581631845008431, 1.9554153409595907],\n",
       "    [-2.320146361014623, 5.961918556797525, 1.7415446590451187],\n",
       "    [-2.6835713611088208, 1.2775081549915728, 4.297794659040411],\n",
       "    [-1.486097227363084, 6.985298104489897, 0.3263573529967113],\n",
       "    [-1.8495222271178573, 7.493552372033211, 2.8826073530597314],\n",
       "    [-2.498132755123485, 4.44470197765287, 0.4594950449046529],\n",
       "    [-2.8615577549507107, 2.7947241626488277, 3.0157450449295395],\n",
       "    [-3.23256, 1.809855, 0.570355],\n",
       "    [-3.5959849999999998, 5.42957, 3.1266049999999996],\n",
       "    [-5.705872772636917, 3.873841895510104, 5.926852647003289],\n",
       "    [-3.966987244876511, 6.414438022347127, 0.6812149550953469],\n",
       "    [-0.9042053342000681, 4.8972089467801725, 2.4633268589957957],\n",
       "    [-5.3424477728821405, 3.365587627966787, 3.3706026469402715],\n",
       "    [-5.924339665558331, 8.516919825599814, 1.2336331410800785],\n",
       "    [-6.287764665799931, 5.961931053219821, 3.789883141004205],\n",
       "    [-4.330412245049286, 8.064415837351172, 3.23746495507046],\n",
       "    [-1.2676303344416704, 2.342220174400188, 5.019576858919921]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [7.23943, 7.496752, 5.16391],\n",
       "   'angles': [74.2148, 90.0, 61.1291],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 5.84,\n",
       "  'magmom_oszicar': 8.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.07382,\n",
       "  'epsx': 34.6781,\n",
       "  'epsy': 65.0732,\n",
       "  'epsz': 135.8099,\n",
       "  'mepsx': 44.8911,\n",
       "  'mepsy': 100.5223,\n",
       "  'mepsz': 209.6156,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.464,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 7.413333333333335,\n",
       "  'p-Seebeck': 6.673333333333333,\n",
       "  'n-powerfact': 33.06333333333333,\n",
       "  'p-powerfact': 32.82,\n",
       "  'ncond': 27502.649999999998,\n",
       "  'pcond': 27462.52333333333,\n",
       "  'nkappa': 35319391566666.664,\n",
       "  'pkappa': 35678160400000.0,\n",
       "  'ehull': 0.089,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43529.xml target='_blank' >JVASP-43529</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.443,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-43529.zip,https://ndownloader.figshare.com/files/24820436',\n",
       "   'OPT-Bandst,JVASP-43529.zip,https://ndownloader.figshare.com/files/23945612',\n",
       "   'TBMBJ,JVASP-43529.zip,https://ndownloader.figshare.com/files/23666855',\n",
       "   'DFT-SCF,JVASP-43529.zip,https://ndownloader.figshare.com/files/23371826'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.001,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-776623',\n",
       "  'search': '-F-Li-V'},\n",
       " {'jid': 'JVASP-47769',\n",
       "  'spg_number': '1',\n",
       "  'spg_symbol': 'P1',\n",
       "  'formula': 'Li4Fe5O10',\n",
       "  'formation_energy_peratom': -1.68595,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.913303495033625,\n",
       "     -0.0218321068145284,\n",
       "     0.0291324154412724],\n",
       "    [0.8857125640269332, 4.908905477504134, -0.0176578522751489],\n",
       "    [2.4334121239466895, 2.0355538624477245, 6.829889269538495]],\n",
       "   'coords': [[2.930102748840187, 3.5870205114657834, 3.8616362342833894],\n",
       "    [3.6829042607570863, 1.0607656904860387, 3.3884907817028194],\n",
       "    [5.324735694236916, 4.08834857941528, 5.376200446584323],\n",
       "    [5.309637821189858, 3.267606693809651, 2.7993581536580217],\n",
       "    [2.178777475823851, 5.510738154068068, 2.085193199863155],\n",
       "    [0.4413566154736737, 2.5190518335538017, 0.061550595222022095],\n",
       "    [3.6442203197334684, 0.1920845109446034, 0.7507346073479271],\n",
       "    [4.549465065330012, 6.71843790868241, 6.124230754042324],\n",
       "    [6.099570483291566, 1.3966966748933063, 4.758546321262592],\n",
       "    [6.180234960286135, 5.718138727563522, 6.427725784077953],\n",
       "    [4.599786921299608, 1.5736670090088736, 1.6676497839364128],\n",
       "    [4.532280777551157, 2.4495654441725407, 4.568421122038556],\n",
       "    [3.733109852972245, 4.5050694894375605, 2.297535578493115],\n",
       "    [1.247504485880259, 4.141064151112225, 0.9847491048119841],\n",
       "    [2.015945808352092, 1.1906066694799227, 0.36329762238366525],\n",
       "    [1.9255682844379516, 2.025322650603964, 3.1451576580557274],\n",
       "    [6.30150467795479, 4.870699087790014, 3.725585445716165],\n",
       "    [3.672357731799317, 5.290713929596413, 5.17900227178066],\n",
       "    [6.9421497718698095, 2.805376050526062, 5.88791166357916]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.913435, 4.988205, 7.53076],\n",
       "   'angles': [71.3271, 70.8952, 80.0282],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 10.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.77172,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 9.773,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 11.549999999999999,\n",
       "  'p-Seebeck': 11.63,\n",
       "  'n-powerfact': 44.446666666666665,\n",
       "  'p-powerfact': 43.92666666666667,\n",
       "  'ncond': 43890.89666666667,\n",
       "  'pcond': 44068.253333333334,\n",
       "  'nkappa': 67786738666666.695,\n",
       "  'pkappa': 67764142666666.664,\n",
       "  'ehull': 0.069,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-47769.xml target='_blank' >JVASP-47769</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '1',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 4.707,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-47769.zip,https://ndownloader.figshare.com/files/23429774'],\n",
       "  'nat': 19,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-762455',\n",
       "  'search': '-Fe-Li-O'},\n",
       " {'jid': 'JVASP-64915',\n",
       "  'spg_number': '119',\n",
       "  'spg_symbol': 'I-4m2',\n",
       "  'formula': 'Be2TcSb',\n",
       "  'formation_energy_peratom': 0.26939,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.8156489615629616,\n",
       "     1.8156489615629616,\n",
       "     4.098521065621895],\n",
       "    [1.8156489615629616, -1.8156489615629616, 4.098521065621895],\n",
       "    [1.8156489615629616, 1.8156489615629616, -4.098521065621895]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.81565, 0.0, 2.04926],\n",
       "    [-1.1102230246251565e-16, 1.8156500000000002, 2.04926],\n",
       "    [0.0, 0.0, 4.09852]],\n",
       "   'elements': ['Be', 'Be', 'Tc', 'Sb'],\n",
       "   'abc': [4.836428, 4.836428, 4.836428],\n",
       "   'angles': [135.9005, 135.9005, 64.1342],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.637,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[159.4, 162.7, 101.5, 0.0, 0.0, -0.0],\n",
       "   [162.7, 159.4, 101.5, 0.0, -0.0, 0.0],\n",
       "   [101.5, 101.5, 251.4, 0.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 59.3, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 54.6, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, -0.0, 54.6]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.3064,\n",
       "  'epsx': 73.9439,\n",
       "  'epsy': 73.9439,\n",
       "  'epsz': 75.6009,\n",
       "  'mepsx': 103.8514,\n",
       "  'mepsy': 103.8514,\n",
       "  'mepsz': 113.6491,\n",
       "  'modes': [-0.12,\n",
       "   -0.12,\n",
       "   -0.08,\n",
       "   52.07,\n",
       "   87.12,\n",
       "   88.54,\n",
       "   119.99,\n",
       "   137.95,\n",
       "   165.82,\n",
       "   179.13,\n",
       "   216.26,\n",
       "   250.61,\n",
       "   272.67,\n",
       "   309.33,\n",
       "   314.83,\n",
       "   396.78,\n",
       "   409.74],\n",
       "  'magmom_outcar': 0.592,\n",
       "  'max_efg': 14.665,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.4337,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Be',\n",
       "    'a',\n",
       "    '1.761',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '1.761',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-3.522'],\n",
       "   ['Be',\n",
       "    'd',\n",
       "    '-3.647',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-3.647',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '7.294'],\n",
       "   ['Tc',\n",
       "    'c',\n",
       "    '3.047',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '3.047',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-6.094'],\n",
       "   ['Sb',\n",
       "    'b',\n",
       "    '-7.332',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-7.332',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '14.665']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64915.xml target='_blank' >JVASP-64915</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '119',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 7.306,\n",
       "  'poisson': 0.44,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64915.zip,https://ndownloader.figshare.com/files/23078825',\n",
       "   'OPT-LOPTICS,JVASP-64915.zip,https://ndownloader.figshare.com/files/24864044',\n",
       "   'OPT-Bandst,JVASP-64915.zip,https://ndownloader.figshare.com/files/23975645',\n",
       "   'TBMBJ,JVASP-64915.zip,https://ndownloader.figshare.com/files/23686817',\n",
       "   'DFT-SCF,JVASP-64915.zip,https://ndownloader.figshare.com/files/23489270'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 144.62,\n",
       "  'shear_modulus_gv': 47.33,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-4f8f208fcb6b4c84',\n",
       "  'search': '-Be-Sb-Tc'},\n",
       " {'jid': 'JVASP-64332',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4LaZr',\n",
       "  'formation_energy_peratom': 0.72801,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.143497930060141, 5.143497930060141],\n",
       "    [5.143497930060141, 0.0, 5.143497930060141],\n",
       "    [5.143497930060141, 5.143497930060141, 0.0]],\n",
       "   'coords': [[6.453651221410334, 3.8333436350896797, 3.8333436350896797],\n",
       "    [6.453651221410335, 6.453651221410335, 6.453651221410335],\n",
       "    [3.8333436350896806, 6.453651221410335, 3.83334363508968],\n",
       "    [3.83334363508968, 3.83334363508968, 6.453651221410335],\n",
       "    [2.57175, 2.57175, 2.57175],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'La', 'Zr'],\n",
       "   'abc': [7.274007, 7.274007, 7.274007],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.598,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1800,\n",
       "  'optb88vdw_total_energy': -0.43074,\n",
       "  'epsx': 216.4192,\n",
       "  'epsy': 216.4192,\n",
       "  'epsz': 216.4192,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.233,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.728,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64332.xml target='_blank' >JVASP-64332</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.756,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64332.zip,https://ndownloader.figshare.com/files/24861851',\n",
       "   'OPT-Bandst,JVASP-64332.zip,https://ndownloader.figshare.com/files/23978168',\n",
       "   'DFT-SCF,JVASP-64332.zip,https://ndownloader.figshare.com/files/23473319'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-3a709166bb315577',\n",
       "  'search': '-Ba-La-Zr'},\n",
       " {'jid': 'JVASP-88716',\n",
       "  'spg_number': '223',\n",
       "  'spg_symbol': 'Pm-3n',\n",
       "  'formula': 'Ba4YCu3O9',\n",
       "  'formation_energy_peratom': -2.2609,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[8.13496884646558, 0.0, 0.0],\n",
       "    [0.0, 8.13496884646558, 0.0],\n",
       "    [0.0, -0.0, 8.13496884646558]],\n",
       "   'coords': [[6.101227499999999, 2.0337425, 2.0337425],\n",
       "    [2.0337425, 2.0337425, 6.101227499999999],\n",
       "    [2.0337425, 6.101227499999999, 2.0337425],\n",
       "    [6.101227499999999, 6.101227499999999, 6.101227499999999],\n",
       "    [2.0337425, 6.101227499999999, 6.101227499999999],\n",
       "    [6.101227499999999, 6.101227499999999, 2.0337425],\n",
       "    [6.101227499999999, 2.0337425, 6.101227499999999],\n",
       "    [2.0337425, 2.0337425, 2.0337425],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.067485, 4.067485, 4.067485],\n",
       "    [0.0, 4.067485, 4.067485],\n",
       "    [4.067485, 4.067485, 0.0],\n",
       "    [4.067485, 0.0, 4.067485],\n",
       "    [0.0, 0.0, 4.067485],\n",
       "    [0.0, 4.067485, 0.0],\n",
       "    [4.067485, 0.0, 0.0],\n",
       "    [4.067485, 4.067485, 6.287898651158739],\n",
       "    [0.0, 4.067485, 6.101227499999999],\n",
       "    [0.0, 4.067485, 2.0337425],\n",
       "    [4.067485, 6.101227499999999, 0.0],\n",
       "    [4.067485, 2.0337425, 0.0],\n",
       "    [6.287898651158739, 4.067485, 4.067485],\n",
       "    [1.8470713488412602, 4.067485, 4.067485],\n",
       "    [4.067485, 4.067485, 1.8470713488412602],\n",
       "    [0.0, 2.2204136511587396, 0.0],\n",
       "    [4.067485, 1.8470713488412602, 4.067485],\n",
       "    [5.91455634884126, 0.0, 0.0],\n",
       "    [2.2204136511587396, 0.0, 0.0],\n",
       "    [0.0, 0.0, 5.91455634884126],\n",
       "    [0.0, 0.0, 2.2204136511587396],\n",
       "    [0.0, 5.91455634884126, 0.0],\n",
       "    [2.0337425, 0.0, 4.067485],\n",
       "    [4.067485, 6.287898651158739, 4.067485],\n",
       "    [6.101227499999999, 0.0, 4.067485]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Y',\n",
       "    'Y',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [8.13497, 8.13497, 8.13497],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 105,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.01121,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '65549',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88716.xml target='_blank' >JVASP-88716</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '223',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.001,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 34,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-643409',\n",
       "  'search': '-Ba-Cu-O-Y'},\n",
       " {'jid': 'JVASP-64263',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4SrPt',\n",
       "  'formation_energy_peratom': 0.47366,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.08322607526905, 5.08322607526905],\n",
       "    [5.08322607526905, 0.0, 5.08322607526905],\n",
       "    [5.08322607526905, 5.08322607526905, 0.0]],\n",
       "   'coords': [[6.327707353662865, 3.8387526463371726, 3.8387526463371726],\n",
       "    [6.327707353662865, 6.327707353662865, 6.327707353662865],\n",
       "    [3.8387526463371726, 6.327707353662865, 3.8387526463371726],\n",
       "    [3.8387526463371726, 3.8387526463371726, 6.327707353662865],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.541615, 2.541615, 2.541615]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sr', 'Pt'],\n",
       "   'abc': [7.188773, 7.188773, 7.188773],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.256,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.23307,\n",
       "  'epsx': 172.5727,\n",
       "  'epsy': 172.5727,\n",
       "  'epsz': 172.5727,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.491,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8232,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64263.xml target='_blank' >JVASP-64263</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.259,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64263.zip,https://ndownloader.figshare.com/files/24861653',\n",
       "   'OPT-Bandst,JVASP-64263.zip,https://ndownloader.figshare.com/files/23978069',\n",
       "   'DFT-SCF,JVASP-64263.zip,https://ndownloader.figshare.com/files/23473121'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-261ffba4adb3c373',\n",
       "  'search': '-Ba-Pt-Sr'},\n",
       " {'jid': 'JVASP-29231',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'Mg3P2H16O16',\n",
       "  'formation_energy_peratom': -1.64363,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.379,\n",
       "  'atoms': {'lattice_mat': [[4.609939965396194,\n",
       "     -0.002900021858882,\n",
       "     -0.7301380435877672],\n",
       "    [-1.682605703360134, 7.781641185276607, -2.239063638751947],\n",
       "    [-0.0230149343104125, 0.0937563032724259, 8.269776064800027]],\n",
       "   'coords': [[-0.665407743498519, 3.069583550426204, 4.202019634377634],\n",
       "    [-1.0402122565014802, 4.805816449573793, 1.8287003656223684],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.238983633554136, 2.473645603380663, 1.6139662741018208],\n",
       "    [1.6653363664458625, 5.398854396619338, 3.686613725898178],\n",
       "    [0.8546393198323721, 6.480948795480224, 1.3444001014743079],\n",
       "    [1.5150056131625094, 3.4218882874255425, 5.525940061705895],\n",
       "    [2.5822689409526074, 1.6199329595411902, -0.5705789168358025],\n",
       "    [0.04917538086994342, 7.51662793992082, 4.1432685565931635],\n",
       "    [0.3220510590473938, 6.2525670404588105, 5.871158916835802],\n",
       "    [2.9930506906657617, 1.4569076422727274, 5.271293707994463],\n",
       "    [3.887204609990828, 2.479976543945863, -0.9068507454268997],\n",
       "    [-1.409494994068666, 7.368740279110446, 3.5060688096517407],\n",
       "    [-0.9828846099908282, 5.392523456054138, 6.207430745426899],\n",
       "    [4.3138149940686645, 0.5037597208895541, 1.7945111903482627],\n",
       "    [1.3893143868374902, 4.4506117125744575, -0.2253600617058921],\n",
       "    [0.8583627224277984, 2.028305958200881, 6.0264260505344005],\n",
       "    [-0.08873069066575939, 6.415592357727275, 0.029286292005531504],\n",
       "    [2.0496806801676275, 1.3915512045197778, 3.9561798985256917],\n",
       "    [2.0459572775722012, 5.84419404179912, -0.7258460505344002],\n",
       "    [2.855144619130056, 0.35587206007918004, 1.1573114434068368],\n",
       "    [0.8356821017925975, 0.19055630172730068, 6.3232560522699774],\n",
       "    [-0.4429607225428547, 6.113701997287716, -1.7733050817920848],\n",
       "    [1.425889839163832, 6.63569043309014, 4.62925320709389],\n",
       "    [1.478430160836168, 1.2368095669098629, 0.6713267929061085],\n",
       "    [0.2908691729910951, 4.742165825956516, 3.423264593780777],\n",
       "    [0.2974877821369582, 3.4583084151524557, 0.8657990998197639],\n",
       "    [2.6068322178630434, 4.414191584847548, 4.434780900180237],\n",
       "    [0.6248900844056616, 1.9416600591837856, 2.9389603496230747],\n",
       "    [2.2794299155943394, 5.930839940816213, 2.3616196503769262],\n",
       "    [3.347280722542855, 1.758798002712284, 7.0738850817920875],\n",
       "    [2.9918874369123327, 1.4151465407784962, 4.281681605778426],\n",
       "    [0.6653262607305142, 2.9696718490531855, 5.786335972877955],\n",
       "    [2.2389937392694854, 4.902828150946814, -0.4857559728779512],\n",
       "    [2.0686378982074025, 7.6819436982727005, -1.0226760522699758],\n",
       "    [2.6134508270089025, 3.130334174043489, 1.8773154062192179],\n",
       "    [-0.08756743691233222, 6.457353459221504, 1.0188983942215737]],\n",
       "   'elements': ['Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'P',\n",
       "    'P',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.667404, 8.270338, 8.270344],\n",
       "   'angles': [105.0393, 99.1592, 99.1592],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [10.92, 30.21, 33.1], 'n': [0.5, 0.42, 0.49]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -4.63324,\n",
       "  'epsx': 2.6199,\n",
       "  'epsy': 2.5712,\n",
       "  'epsz': 2.5736,\n",
       "  'mepsx': 2.1203,\n",
       "  'mepsy': 2.0849,\n",
       "  'mepsz': 2.0859,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 77.419,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '202099',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -117.48,\n",
       "  'p-Seebeck': 445.47333333333336,\n",
       "  'n-powerfact': 773.9933333333333,\n",
       "  'p-powerfact': 196.41,\n",
       "  'ncond': 56519.156666666655,\n",
       "  'pcond': 1134.4966666666667,\n",
       "  'nkappa': 116579799999999.95,\n",
       "  'pkappa': 16097877066666.672,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['H',\n",
       "    'j',\n",
       "    '-14.353',\n",
       "    '0.398',\n",
       "    '-0.018',\n",
       "    '0.398',\n",
       "    '-18.26',\n",
       "    '1.111',\n",
       "    '-0.018',\n",
       "    '1.111',\n",
       "    '32.612'],\n",
       "   ['O',\n",
       "    'j',\n",
       "    '77.419',\n",
       "    '-11.901',\n",
       "    '60.268',\n",
       "    '-11.901',\n",
       "    '-29.653',\n",
       "    '56.506',\n",
       "    '60.268',\n",
       "    '56.506',\n",
       "    '-47.766'],\n",
       "   ['O',\n",
       "    'i',\n",
       "    '60.642',\n",
       "    '56.713',\n",
       "    '26.398',\n",
       "    '56.713',\n",
       "    '-21.946',\n",
       "    '0.533',\n",
       "    '26.398',\n",
       "    '0.533',\n",
       "    '-38.696'],\n",
       "   ['Mg',\n",
       "    'a',\n",
       "    '-2.015',\n",
       "    '-7.524',\n",
       "    '-4.228',\n",
       "    '-7.524',\n",
       "    '-1.527',\n",
       "    '-4.374',\n",
       "    '-4.228',\n",
       "    '-4.374',\n",
       "    '3.543'],\n",
       "   ['Mg',\n",
       "    'g',\n",
       "    '-2.856',\n",
       "    '-2.981',\n",
       "    '-2.001',\n",
       "    '-2.981',\n",
       "    '1.948',\n",
       "    '3.147',\n",
       "    '-2.001',\n",
       "    '3.147',\n",
       "    '0.908'],\n",
       "   ['P',\n",
       "    'i',\n",
       "    '-4.069',\n",
       "    '-1.677',\n",
       "    '-1.822',\n",
       "    '-1.677',\n",
       "    '4.711',\n",
       "    '9.446',\n",
       "    '-1.822',\n",
       "    '9.446',\n",
       "    '-0.641']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-29231.xml target='_blank' >JVASP-29231</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.271,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-29231.zip,https://ndownloader.figshare.com/files/24283010',\n",
       "   'OPT-Bandst,JVASP-29231.zip,https://ndownloader.figshare.com/files/23870381',\n",
       "   'TBMBJ,JVASP-29231.zip,https://ndownloader.figshare.com/files/23627717',\n",
       "   'DFT-SCF,JVASP-29231.zip,https://ndownloader.figshare.com/files/23323292'],\n",
       "  'nat': 37,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 7.509,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-24638',\n",
       "  'search': '-H-Mg-O-P'},\n",
       " {'jid': 'JVASP-64683',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MgP',\n",
       "  'formation_energy_peratom': 0.38991,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.98762291123919, 4.98762291123919],\n",
       "    [4.98762291123919, 0.0, 4.98762291123919],\n",
       "    [4.98762291123919, 4.98762291123919, 0.0]],\n",
       "   'coords': [[6.251996510149016, 3.7232484774710395, 3.7232484774710395],\n",
       "    [6.251996510149016, 6.251996510149016, 6.251996510149016],\n",
       "    [3.7232484774710395, 6.251996510149016, 3.72324847747104],\n",
       "    [3.72324847747104, 3.72324847747104, 6.251996510149016],\n",
       "    [2.49381, 2.49381, 2.49381],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'P'],\n",
       "   'abc': [7.05356, 7.05356, 7.05356],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.13517,\n",
       "  'epsx': 116.1798,\n",
       "  'epsy': 116.1798,\n",
       "  'epsz': 116.1798,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9009,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64683.xml target='_blank' >JVASP-64683</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.046,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64683.zip,https://ndownloader.figshare.com/files/24862949',\n",
       "   'OPT-Bandst,JVASP-64683.zip,https://ndownloader.figshare.com/files/23974658',\n",
       "   'DFT-SCF,JVASP-64683.zip,https://ndownloader.figshare.com/files/23488442'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-bd34921fb1e150dc',\n",
       "  'search': '-Ba-Mg-P'},\n",
       " {'jid': 'JVASP-63925',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4SbSe',\n",
       "  'formation_energy_peratom': -0.24395,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.879807754910643, 4.879807754910643],\n",
       "    [4.879807754910643, -0.0, 4.879807754910643],\n",
       "    [4.879807754910643, 4.879807754910643, -0.0]],\n",
       "   'coords': [[6.098642349433113, 3.660972770756903, 3.660972770756903],\n",
       "    [6.098642349433113, 6.098642349433113, 6.098642349433113],\n",
       "    [3.660972770756903, 6.098642349433113, 3.660972770756903],\n",
       "    [3.660972770756903, 3.660972770756903, 6.098642349433113],\n",
       "    [2.439905, 2.439905, 2.439905],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sb', 'Se'],\n",
       "   'abc': [6.901093, 6.901093, 6.901093],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.6932,\n",
       "  'epsx': 82.0917,\n",
       "  'epsy': 82.0917,\n",
       "  'epsz': 82.0917,\n",
       "  'mepsx': 220.4936,\n",
       "  'mepsy': 219.6734,\n",
       "  'mepsz': 220.8701,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9672,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63925.xml target='_blank' >JVASP-63925</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.359,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63925.zip,https://ndownloader.figshare.com/files/24865397',\n",
       "   'OPT-Bandst,JVASP-63925.zip,https://ndownloader.figshare.com/files/23976209',\n",
       "   'TBMBJ,JVASP-63925.zip,https://ndownloader.figshare.com/files/23686076',\n",
       "   'DFT-SCF,JVASP-63925.zip,https://ndownloader.figshare.com/files/23471543'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-2a7e21e560cd7b69',\n",
       "  'search': '-Ba-Sb-Se'},\n",
       " {'jid': 'JVASP-64056',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BaNaCd',\n",
       "  'formation_energy_peratom': 0.13206,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.091035940262078, 4.091035940262078],\n",
       "    [4.091035940262078, 0.0, 4.091035940262078],\n",
       "    [4.091035940262078, 4.091035940262078, 0.0]],\n",
       "   'coords': [[6.136559999999999, 6.136559999999999, 6.136559999999999],\n",
       "    [4.09104, 4.09104, 4.09104],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Na', 'Cd'],\n",
       "   'abc': [5.785604, 5.785604, 5.785604],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 1.39689,\n",
       "  'epsx': 49.6011,\n",
       "  'epsy': 49.6011,\n",
       "  'epsz': 49.6011,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.4239,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64056.xml target='_blank' >JVASP-64056</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.307,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64056.zip,https://ndownloader.figshare.com/files/24860912',\n",
       "   'OPT-Bandst,JVASP-64056.zip,https://ndownloader.figshare.com/files/23977058',\n",
       "   'DFT-SCF,JVASP-64056.zip,https://ndownloader.figshare.com/files/23472179'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-b486d07955990a30',\n",
       "  'search': '-Ba-Cd-Na'},\n",
       " {'jid': 'JVASP-53444',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'Na3YCl6',\n",
       "  'formation_energy_peratom': -2.10568,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.3,\n",
       "  'atoms': {'lattice_mat': [[6.1621164746829615,\n",
       "     0.0047545194209058,\n",
       "     4.151199309866356],\n",
       "    [2.2112568984449976, 5.751700112666455, 4.151199364551407],\n",
       "    [0.0069160209528572, 0.0047544517876661, 7.4299462012408055]],\n",
       "   'coords': [[1.650556744614475, 1.1347072917511454, 3.0985926996771767],\n",
       "    [4.190149999999999, 2.8805999999999994, 7.866175],\n",
       "    [6.729743255385526, 4.626492708248853, 12.633757300322825],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.4979157192654728, 2.1661877770632914, 7.745239650531771],\n",
       "    [4.025121535832141, 4.445220115636897, 5.5644629333845295],\n",
       "    [4.999890665512113, 0.6227832861594204, 6.445006086626325],\n",
       "    [3.3804093344878847, 5.138416713840579, 9.28734391337367],\n",
       "    [4.355178464167859, 1.3159798843631008, 10.16788706661547],\n",
       "    [6.882384280734526, 3.5950122229367114, 7.987110349468229]],\n",
       "   'elements': ['Na', 'Na', 'Na', 'Y', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],\n",
       "   'abc': [7.429953, 7.429952, 7.429955],\n",
       "   'angles': [55.9799, 55.9799, 55.9799],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [12.4, 11.76, 15.48],\n",
       "   'n': [9.68, 8.44, 15.65]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -2.28996,\n",
       "  'epsx': 2.9503,\n",
       "  'epsy': 2.9445,\n",
       "  'epsz': 2.9783,\n",
       "  'mepsx': 2.4658,\n",
       "  'mepsy': 2.4589,\n",
       "  'mepsz': 2.5008,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 22.89,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -429.00666666666666,\n",
       "  'p-Seebeck': 466.9066666666667,\n",
       "  'n-powerfact': 303.43333333333334,\n",
       "  'p-powerfact': 295.7866666666667,\n",
       "  'ncond': 1641.4233333333334,\n",
       "  'pcond': 1366.8733333333332,\n",
       "  'nkappa': 18739109333333.332,\n",
       "  'pkappa': 18604091333333.344,\n",
       "  'ehull': 0.011,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Na',\n",
       "    'c',\n",
       "    '-0.948',\n",
       "    '0.979',\n",
       "    '2.677',\n",
       "    '0.979',\n",
       "    '-1.701',\n",
       "    '1.841',\n",
       "    '2.677',\n",
       "    '1.841',\n",
       "    '2.649'],\n",
       "   ['Na',\n",
       "    'b',\n",
       "    '-0.049',\n",
       "    '0.05',\n",
       "    '0.14',\n",
       "    '0.05',\n",
       "    '-0.089',\n",
       "    '0.097',\n",
       "    '0.14',\n",
       "    '0.097',\n",
       "    '0.138'],\n",
       "   ['Y',\n",
       "    'a',\n",
       "    '3.518',\n",
       "    '-3.633',\n",
       "    '-9.914',\n",
       "    '-3.633',\n",
       "    '6.3',\n",
       "    '-6.815',\n",
       "    '-9.914',\n",
       "    '-6.815',\n",
       "    '-9.818'],\n",
       "   ['Cl',\n",
       "    'f',\n",
       "    '0.001',\n",
       "    '22.89',\n",
       "    '5.084',\n",
       "    '22.89',\n",
       "    '20.394',\n",
       "    '4.019',\n",
       "    '5.084',\n",
       "    '4.019',\n",
       "    '-20.395']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-53444.xml target='_blank' >JVASP-53444</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 2.34,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-53444.zip,https://ndownloader.figshare.com/files/24838946',\n",
       "   'OPT-Bandst,JVASP-53444.zip,https://ndownloader.figshare.com/files/23964221',\n",
       "   'TBMBJ,JVASP-53444.zip,https://ndownloader.figshare.com/files/23666735'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 6.127,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-675104',\n",
       "  'search': '-Cl-Na-Y'},\n",
       " {'jid': 'JVASP-65031',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'ScBeIn4',\n",
       "  'formation_energy_peratom': 0.43497,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.187051611300201, 4.187051611300201],\n",
       "    [4.187051611300201, 0.0, 4.187051611300201],\n",
       "    [4.187051611300201, 4.187051611300201, 0.0]],\n",
       "   'coords': [[2.093525, 2.093525, 2.093525],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [5.2356640740926315, 3.138440112957417, 3.138440112957417],\n",
       "    [5.2356640740926315, 5.2356640740926315, 5.2356640740926315],\n",
       "    [3.138440112957417, 5.2356640740926315, 3.138440112957417],\n",
       "    [3.138440112957417, 3.138440112957417, 5.2356640740926315]],\n",
       "   'elements': ['Sc', 'Be', 'In', 'In', 'In', 'In'],\n",
       "   'abc': [5.921383, 5.921383, 5.921383],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 110,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.11479,\n",
       "  'epsx': 304.9696,\n",
       "  'epsy': 304.9696,\n",
       "  'epsz': 304.9696,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6381,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65031.xml target='_blank' >JVASP-65031</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.805,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65031.zip,https://ndownloader.figshare.com/files/24890624',\n",
       "   'OPT-Bandst,JVASP-65031.zip,https://ndownloader.figshare.com/files/23976500',\n",
       "   'DFT-SCF,JVASP-65031.zip,https://ndownloader.figshare.com/files/23489735'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-0fd1e0cf8d171d64',\n",
       "  'search': '-Be-In-Sc'},\n",
       " {'jid': 'JVASP-64610',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4SrIr',\n",
       "  'formation_energy_peratom': 0.76335,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.974734397242609, 4.974734397242609],\n",
       "    [4.974734397242609, -0.0, 4.974734397242609],\n",
       "    [4.974734397242609, 4.974734397242609, -0.0]],\n",
       "   'coords': [[6.19070301207609, 3.758756987923945, 3.758756987923945],\n",
       "    [6.19070301207609, 6.19070301207609, 6.19070301207609],\n",
       "    [3.758756987923945, 6.19070301207609, 3.7587569879239453],\n",
       "    [3.7587569879239453, 3.7587569879239453, 6.19070301207609],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.487365, 2.487365, 2.487365]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sr', 'Ir'],\n",
       "   'abc': [7.035331, 7.035331, 7.035331],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[0.1, 21.2, 21.2, -0.0, -0.0, 0.0],\n",
       "   [21.2, 0.1, 21.2, -0.0, 0.0, -0.0],\n",
       "   [21.2, 21.2, 0.1, 0.0, 0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, -9.9, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, -9.9, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 0.0, -9.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.07888,\n",
       "  'epsx': 173.6137,\n",
       "  'epsy': 173.6137,\n",
       "  'epsz': 173.6137,\n",
       "  'mepsx': 312.7328,\n",
       "  'mepsy': 281.8877,\n",
       "  'mepsz': 317.8293,\n",
       "  'modes': [-73.47,\n",
       "   -61.16,\n",
       "   -58.23,\n",
       "   -57.4,\n",
       "   -55.67,\n",
       "   -51.85,\n",
       "   -42.35,\n",
       "   -38.55,\n",
       "   0.03,\n",
       "   0.03,\n",
       "   20.35,\n",
       "   43.8,\n",
       "   48.67,\n",
       "   65.34,\n",
       "   68.13,\n",
       "   72.07,\n",
       "   75.72,\n",
       "   89.8,\n",
       "   109.16,\n",
       "   110.87,\n",
       "   138.19],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8731,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64610.xml target='_blank' >JVASP-64610</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.592,\n",
       "  'poisson': 0.97,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64610.zip,https://ndownloader.figshare.com/files/23078528',\n",
       "   'OPT-LOPTICS,JVASP-64610.zip,https://ndownloader.figshare.com/files/24862754',\n",
       "   'OPT-Bandst,JVASP-64610.zip,https://ndownloader.figshare.com/files/23974397',\n",
       "   'TBMBJ,JVASP-64610.zip,https://ndownloader.figshare.com/files/23686580',\n",
       "   'DFT-SCF,JVASP-64610.zip,https://ndownloader.figshare.com/files/23474216'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 14.17,\n",
       "  'shear_modulus_gv': -10.16,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-a82345a07e3ab5b0',\n",
       "  'search': '-Ba-Ir-Sr'},\n",
       " {'jid': 'JVASP-64390',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'KBa4Ru',\n",
       "  'formation_energy_peratom': 0.95344,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.1256917936051485, 5.1256917936051485],\n",
       "    [5.1256917936051485, 0.0, 5.1256917936051485],\n",
       "    [5.1256917936051485, 5.1256917936051485, 0.0]],\n",
       "   'coords': [[2.562845, 2.562845, 2.562845],\n",
       "    [6.4311938551483, 3.820181019161713, 3.820181019161713],\n",
       "    [6.4311938551483, 6.4311938551483, 6.4311938551483],\n",
       "    [3.820181019161713, 6.4311938551483, 3.820181019161713],\n",
       "    [3.820181019161713, 3.820181019161713, 6.4311938551483],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['K', 'Ba', 'Ba', 'Ba', 'Ba', 'Ru'],\n",
       "   'abc': [7.24882, 7.24882, 7.24882],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.441,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.37693,\n",
       "  'epsx': 142.9458,\n",
       "  'epsy': 142.9458,\n",
       "  'epsz': 142.9458,\n",
       "  'mepsx': 147.6962,\n",
       "  'mepsy': 137.6299,\n",
       "  'mepsz': 127.9556,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.0939999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9549,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64390.xml target='_blank' >JVASP-64390</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.251,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64390.zip,https://ndownloader.figshare.com/files/24862082',\n",
       "   'OPT-Bandst,JVASP-64390.zip,https://ndownloader.figshare.com/files/23978264',\n",
       "   'TBMBJ,JVASP-64390.zip,https://ndownloader.figshare.com/files/23686421',\n",
       "   'DFT-SCF,JVASP-64390.zip,https://ndownloader.figshare.com/files/23473643'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-4e3e0fd3ac0575fb',\n",
       "  'search': '-Ba-K-Ru'},\n",
       " {'jid': 'JVASP-85862',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'SnPd2',\n",
       "  'formation_energy_peratom': -0.49196,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, -1e-16, -4.366897870579651],\n",
       "    [0.0, -5.757232100000577, 0.0],\n",
       "    [-8.251210740685147, 0.0, 0.0]],\n",
       "   'coords': [[-0.9243344298541047, -4.575035305655093, -3.275175],\n",
       "    [-3.201270570145896, -1.6964203056550926, -3.275175],\n",
       "    [-7.326875570145895, -1.1821946943449073, -1.091725],\n",
       "    [-5.049939429854105, -4.060809694344907, -1.091725],\n",
       "    [-5.84229852697524, -2.59356567890039, -3.275175],\n",
       "    [-6.534516473024761, -5.472180678900388, -3.275175],\n",
       "    [-2.4089114730247623, -3.1636643210996116, -1.091725],\n",
       "    [-1.7166935269752364, -0.28504932109960984, -1.091725],\n",
       "    [-0.49996327819225067, -1.8923270570837838, -3.275175],\n",
       "    [-3.6256417218077486, -4.770942057083784, -3.275175],\n",
       "    [-7.751246721807751, -3.864902942916216, -1.091725],\n",
       "    [-4.625568278192249, -0.9862879429162145, -1.091725]],\n",
       "   'elements': ['Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Pd',\n",
       "    'Pd',\n",
       "    'Pd',\n",
       "    'Pd',\n",
       "    'Pd',\n",
       "    'Pd',\n",
       "    'Pd',\n",
       "    'Pd'],\n",
       "   'abc': [4.3669, 5.75723, 8.25121],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 90,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.1543,\n",
       "  'epsx': 121.5382,\n",
       "  'epsy': 97.2298,\n",
       "  'epsz': 137.846,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '42595,158363,158364,158365',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85862.xml target='_blank' >JVASP-85862</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 10.616,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85862.zip,https://ndownloader.figshare.com/files/25257065',\n",
       "   'OPT-Bandst,JVASP-85862.zip,https://ndownloader.figshare.com/files/24010364',\n",
       "   'DFT-SCF,JVASP-85862.zip,https://ndownloader.figshare.com/files/23566259'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1851',\n",
       "  'search': '-Pd-Sn'},\n",
       " {'jid': 'JVASP-64104',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TaCu',\n",
       "  'formation_energy_peratom': 1.2472,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.896339150327006, 4.896339150327006],\n",
       "    [4.896339150327006, 0.0, 4.896339150327006],\n",
       "    [4.896339150327006, 4.896339150327006, 0.0]],\n",
       "   'coords': [[6.120806379898757, 3.671878516441303, 3.6718785164413026],\n",
       "    [6.120806379898756, 6.120806379898756, 6.120806379898756],\n",
       "    [3.6718785164413026, 6.120806379898756, 3.6718785164413026],\n",
       "    [3.6718785164413026, 3.6718785164413026, 6.120806379898756],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.44817, 2.44817, 2.44817]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ta', 'Cu'],\n",
       "   'abc': [6.92447, 6.92447, 6.92447],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.085,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.06746,\n",
       "  'epsx': 204.8899,\n",
       "  'epsy': 204.8899,\n",
       "  'epsz': 204.8899,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.1630000000000003,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.29,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64104.xml target='_blank' >JVASP-64104</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.615,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64104.zip,https://ndownloader.figshare.com/files/24861107',\n",
       "   'OPT-Bandst,JVASP-64104.zip,https://ndownloader.figshare.com/files/23977352',\n",
       "   'DFT-SCF,JVASP-64104.zip,https://ndownloader.figshare.com/files/23472419'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-e810a6c38790649e',\n",
       "  'search': '-Ba-Cu-Ta'},\n",
       " {'jid': 'JVASP-14790',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'TiNi',\n",
       "  'formation_energy_peratom': -0.37856,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.0017323781469005, -0.0, 0.0],\n",
       "    [-0.0, 3.0017323781469005, 0.0],\n",
       "    [-0.0, -0.0, 3.0017323781469005]],\n",
       "   'coords': [[1.500865, 1.500865, 1.500865], [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ti', 'Ni'],\n",
       "   'abc': [3.00173, 3.00173, 3.00173],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[170.5, 158.2, 158.2, -0.0, -0.0, 0.0],\n",
       "   [158.2, 170.5, 158.2, 0.0, 0.0, -0.0],\n",
       "   [158.2, 158.2, 170.5, -0.0, 0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 43.5, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 43.5, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 0.0, 43.5]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -3.61681,\n",
       "  'epsx': 92.9717,\n",
       "  'epsy': 92.9717,\n",
       "  'epsz': 92.9717,\n",
       "  'mepsx': 123.5043,\n",
       "  'mepsy': 123.5043,\n",
       "  'mepsz': 123.5043,\n",
       "  'modes': [-0.46, 194.92],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.0,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '166368,160482,181723,105412,105413,646950,646951,657960,646953,161456,646961,646965,646967,157604,245083,166013,166366',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 6.900000000000001,\n",
       "  'p-Seebeck': 6.900000000000001,\n",
       "  'n-powerfact': 334.66,\n",
       "  'p-powerfact': 334.14,\n",
       "  'ncond': 7022518.2,\n",
       "  'pcond': 7028397.7,\n",
       "  'nkappa': 1.0208747e+16,\n",
       "  'pkappa': 1.0219656000000002e+16,\n",
       "  'ehull': 0.0545,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Ti',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['Ni',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14790.xml target='_blank' >JVASP-14790</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.542,\n",
       "  'poisson': 0.44,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14790.zip,https://ndownloader.figshare.com/files/22990694',\n",
       "   'OPT-LOPTICS,JVASP-14790.zip,https://ndownloader.figshare.com/files/24249017',\n",
       "   'OPT-Bandst,JVASP-14790.zip,https://ndownloader.figshare.com/files/23786765',\n",
       "   'TBMBJ,JVASP-14790.zip,https://ndownloader.figshare.com/files/23610317',\n",
       "   'DFT-SCF,JVASP-14790.zip,https://ndownloader.figshare.com/files/23220197'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 162.3,\n",
       "  'shear_modulus_gv': 28.56,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-571',\n",
       "  'search': '-Ni-Ti'},\n",
       " {'jid': 'JVASP-15261',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'Ti2CS',\n",
       "  'formation_energy_peratom': -1.36296,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.6051888149516855, -2.7802684350471325, 0.0],\n",
       "    [1.6051888149516855, 2.7802684350471325, -0.0],\n",
       "    [-0.0, 0.0, 11.259643510357973]],\n",
       "   'coords': [[1.60519, 0.9267585201799822, 4.51306037920904],\n",
       "    [1.60519, -0.9267585201799822, 10.14288037920904],\n",
       "    [1.60519, -0.9267585201799822, 6.74657962079096],\n",
       "    [1.60519, 0.9267585201799822, 1.1167596207909596],\n",
       "    [0.0, 0.0, 5.62982],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.60519, -0.9267585201799822, 2.81491],\n",
       "    [1.60519, 0.9267585201799822, 8.44473]],\n",
       "   'elements': ['Ti', 'Ti', 'Ti', 'Ti', 'C', 'C', 'S', 'S'],\n",
       "   'abc': [3.210379, 3.210379, 11.25964],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -6.54395,\n",
       "  'epsx': 132.7559,\n",
       "  'epsy': 132.7559,\n",
       "  'epsz': 89.1513,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 19.317,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '43673,162459',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -39.96,\n",
       "  'p-Seebeck': -37.879999999999995,\n",
       "  'n-powerfact': 2068.536666666667,\n",
       "  'p-powerfact': 1856.3400000000001,\n",
       "  'ncond': 1316854.4033333333,\n",
       "  'pcond': 1285607.0766666667,\n",
       "  'nkappa': 2536176666666666.5,\n",
       "  'pkappa': 2518168366666666.5,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Ti',\n",
       "    'f',\n",
       "    '-2.021',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-2.017',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '4.037'],\n",
       "   ['C',\n",
       "    'a',\n",
       "    '-2.483',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-2.483',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '4.967'],\n",
       "   ['S',\n",
       "    'd',\n",
       "    '-9.659',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-9.658',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '19.317']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15261.xml target='_blank' >JVASP-15261</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 4.62,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-15261.zip,https://ndownloader.figshare.com/files/24248573',\n",
       "   'OPT-Bandst,JVASP-15261.zip,https://ndownloader.figshare.com/files/23789453'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-3732',\n",
       "  'search': '-C-S-Ti'},\n",
       " {'jid': 'JVASP-86579',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'BaBi4Br2O6',\n",
       "  'formation_energy_peratom': -1.50101,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.9969424353542546,\n",
       "     1.2374279e-09,\n",
       "     -0.499199395664026],\n",
       "    [-0.0623475465914618, 3.99645640758493, -0.4991993965266843],\n",
       "    [0.0391980324097524, 0.0398141503944037, 16.56462692622901]],\n",
       "   'coords': [[1.967295, 1.99823, -0.4992],\n",
       "    [0.34472141995407407, 0.3501409386698539, 2.7600692923440584],\n",
       "    [3.629068580045926, 3.686129061330145, 12.806160707655941],\n",
       "    [3.1213646253133325, 3.1704432669954867, 8.741120752157837],\n",
       "    [0.8524253746866673, 0.8658267330045127, 6.8251092478421596],\n",
       "    [1.3474462804515943, 1.3686300825123885, 10.78861591844322],\n",
       "    [2.6263437195484056, 2.66763991748761, 4.777614081556774],\n",
       "    [3.777531267361588, 1.8070306805320782, 13.994833331038983],\n",
       "    [0.19625873263841015, 2.229239319467922, 1.5713966689610224],\n",
       "    [2.2259037326384115, 0.2310093194679217, 1.5713966689610221],\n",
       "    [1.7478862673615896, 3.805260680532078, 13.994833331038983],\n",
       "    [0.9720724999999999, 3.01725, 7.7831150000000004],\n",
       "    [3.0017175, 1.01902, 7.7831150000000004]],\n",
       "   'elements': ['Ba',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.027993, 4.028, 16.564724],\n",
       "   'angles': [96.9835, 96.9835, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.30823,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '63366',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1422,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86579.xml target='_blank' >JVASP-86579</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 7.709,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86579.zip,https://ndownloader.figshare.com/files/24009245',\n",
       "   'DFT-SCF,JVASP-86579.zip,https://ndownloader.figshare.com/files/23567987'],\n",
       "  'nat': 13,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-561172',\n",
       "  'search': '-Ba-Bi-Br-O'},\n",
       " {'jid': 'JVASP-37034',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'TiFeCoSb',\n",
       "  'formation_energy_peratom': -0.26977,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.0379628097286413, 3.0379628097286413, 0.0],\n",
       "    [3.0379628097286413, -0.0, -3.0379628097286413],\n",
       "    [0.0, 3.0379628097286413, -3.0379628097286413]],\n",
       "   'coords': [[3.03796, 3.03796, -3.03796],\n",
       "    [4.55694, 4.55694, -4.55694],\n",
       "    [1.51898, 1.51898, -1.51898],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ti', 'Fe', 'Co', 'Sb'],\n",
       "   'abc': [4.296324, 4.296324, 4.296324],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.997,\n",
       "  'spillage': 0.012,\n",
       "  'elastic_tensor': [[151.0, 184.9, 184.9, -0.0, 0.0, -0.0],\n",
       "   [184.9, 151.0, 184.9, -0.0, -0.0, 0.0],\n",
       "   [184.9, 184.9, 151.0, 0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 17.2, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 17.2, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 0.0, 17.2]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 0.5083,\n",
       "  'maxdiff_bz': 0.5257,\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -4.3157,\n",
       "  'epsx': 78.9918,\n",
       "  'epsy': 78.9918,\n",
       "  'epsz': 78.9918,\n",
       "  'mepsx': 105.9367,\n",
       "  'mepsy': 105.9367,\n",
       "  'mepsz': 105.9367,\n",
       "  'modes': [-0.22,\n",
       "   -0.22,\n",
       "   42.63,\n",
       "   44.09,\n",
       "   64.96,\n",
       "   118.99,\n",
       "   125.87,\n",
       "   172.54,\n",
       "   176.81,\n",
       "   189.54,\n",
       "   206.65,\n",
       "   227.88,\n",
       "   247.7],\n",
       "  'magmom_outcar': 2.062,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 3.76,\n",
       "  'p-Seebeck': 4.51,\n",
       "  'n-powerfact': 11.99,\n",
       "  'p-powerfact': 17.34,\n",
       "  'ncond': 849053.9899999999,\n",
       "  'pcond': 851552.77,\n",
       "  'nkappa': 1331621699999999.8,\n",
       "  'pkappa': 1333553599999999.8,\n",
       "  'ehull': 0.2217,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37034.xml target='_blank' >JVASP-37034</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.422,\n",
       "  'poisson': 0.38,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37034.zip,https://ndownloader.figshare.com/files/23037941',\n",
       "   'OPT-LOPTICS,JVASP-37034.zip,https://ndownloader.figshare.com/files/24290423',\n",
       "   'OPT-Bandst,JVASP-37034.zip,https://ndownloader.figshare.com/files/23885231',\n",
       "   'TBMBJ,JVASP-37034.zip,https://ndownloader.figshare.com/files/23641118',\n",
       "   'DFT-SCF,JVASP-37034.zip,https://ndownloader.figshare.com/files/23353118'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 173.6,\n",
       "  'shear_modulus_gv': 3.54,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-998973',\n",
       "  'search': '-Co-Fe-Sb-Ti'},\n",
       " {'jid': 'JVASP-98092',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'Tl3SiTe3',\n",
       "  'formation_energy_peratom': -0.26827,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.055,\n",
       "  'atoms': {'lattice_mat': [[9.490795691456137,\n",
       "     0.0227322943272739,\n",
       "     1.0926953332080311],\n",
       "    [1.8332018253944513, 9.612871512546153, 0.1542327449330785],\n",
       "    [-0.0026270322622258, 0.011014386747893, 10.592236999894956]],\n",
       "   'coords': [[2.693717244406962, 9.257819035789359, 7.102662942125649],\n",
       "    [5.75074203359449, 5.965403146729881, 7.463814249293805],\n",
       "    [2.137894113511091, 1.4536074258007503, 1.911527845518994],\n",
       "    [6.492484312568297, 2.1446510764192634, 10.44020681619617],\n",
       "    [9.183475886488907, 8.193002574199252, 9.92764215448101],\n",
       "    [7.790952081967091, 6.866246161324639, 3.3881342518354636],\n",
       "    [1.9727117773339005, 5.471416083020825, 3.843987826051161],\n",
       "    [4.8288856874317, 7.5019589235807365, 1.3989631838038248],\n",
       "    [3.530417918032912, 2.780363838675362, 8.451035748164538],\n",
       "    [9.348658222666101, 4.17519391697918, 7.995182173948841],\n",
       "    [5.570627966405507, 3.681206853270117, 4.375355750706195],\n",
       "    [8.627652755593036, 0.38879096421064097, 4.736507057874354],\n",
       "    [7.254650214123873, 9.459788798913726, 6.947050998727438],\n",
       "    [4.066719785876124, 0.18682120108627237, 4.8921190012725635],\n",
       "    [1.8769704063529657, 5.499912821909248, 10.619419717422275],\n",
       "    [9.444399593647034, 4.146697178090754, 1.2197502825777276],\n",
       "    [3.7712876834133278, 4.263410404653208, 1.2279108448140363],\n",
       "    [4.4872045510123275, 7.683468839069773, 4.7759478752267714],\n",
       "    [2.3424558527472383, 5.9667787646432116, 8.159615748575904],\n",
       "    [2.5164257301715645, 2.1821675652973824, 5.2871200761956425],\n",
       "    [0.39451614761455134, 1.9491588848248078, 9.512469575920127],\n",
       "    [8.804944269828434, 7.464442434702618, 6.55204992380436],\n",
       "    [6.834165448987667, 1.9631411609302256, 7.063222124773227],\n",
       "    [5.630611287363984, 0.6636555219505548, 2.940155327952155],\n",
       "    [7.550082316586673, 5.383199595346797, 10.611259155185968],\n",
       "    [8.978914147252775, 3.679831235356855, 3.6795542514241],\n",
       "    [5.690758712636017, 8.982954478049448, 8.89901467204785],\n",
       "    [10.926853852385449, 7.6974511151751965, 2.3267004240798705]],\n",
       "   'elements': ['Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te'],\n",
       "   'abc': [9.553523, 9.787322, 10.592246],\n",
       "   'angles': [89.0413, 83.4464, 79.0348],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.01815,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '416310',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98092.xml target='_blank' >JVASP-98092</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 7.041,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568020',\n",
       "  'search': '-Si-Te-Tl'},\n",
       " {'jid': 'JVASP-22645',\n",
       "  'spg_number': '121',\n",
       "  'spg_symbol': 'I-42m',\n",
       "  'formula': 'CdIn2Se4',\n",
       "  'formation_energy_peratom': -0.56058,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.689,\n",
       "  'atoms': {'lattice_mat': [[5.341766494740965,\n",
       "     4.8168425e-09,\n",
       "     -2.383699383971476],\n",
       "    [-1.0636980538082819, 5.2347890350121125, -2.383699375828572],\n",
       "    [0.0333913051919169, 0.0408581504797086, 7.252010564047856]],\n",
       "   'coords': [[2.1390350000000002, 2.617395, -2.3837],\n",
       "    [0.5543625, 3.9465225000000004, 1.242305],\n",
       "    [3.7570975, 1.3291275, 1.242305],\n",
       "    [1.4392324296352408, 1.7610937505685162, 0.06179438623344733],\n",
       "    [3.4670841765815834, 0.5870866493666524, 3.7558603559109494],\n",
       "    [3.831672216505718, 4.688563350625587, -2.604295098045587],\n",
       "    [-0.11506882272254393, 3.5145562494392446, 3.755860355901191]],\n",
       "   'elements': ['Cd', 'In', 'In', 'Se', 'Se', 'Se', 'Se'],\n",
       "   'abc': [5.84949, 5.849488, 7.252202],\n",
       "   'angles': [113.784, 113.784, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '']},\n",
       "  'slme': 23.76,\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[46.3, 32.7, 23.8, 0.0, 0.0, 0.0],\n",
       "   [32.7, 46.3, 23.8, 0.0, -0.0, 0.0],\n",
       "   [23.8, 23.8, 40.7, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 28.9, 0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 19.9, 0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, 0.0, 19.9]],\n",
       "  'effective_masses_300K': {'p': [0.6, 0.61, 0.64], 'n': [0.12, 0.12, 0.13]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.07049,\n",
       "  'epsx': 9.3969,\n",
       "  'epsy': 9.3713,\n",
       "  'epsz': 9.1898,\n",
       "  'mepsx': 5.756,\n",
       "  'mepsy': 5.7621,\n",
       "  'mepsz': 5.7621,\n",
       "  'modes': [-0.17,\n",
       "   -0.12,\n",
       "   -0.08,\n",
       "   39.72,\n",
       "   39.76,\n",
       "   43.9,\n",
       "   43.99,\n",
       "   52.66,\n",
       "   54.51,\n",
       "   54.61,\n",
       "   59.75,\n",
       "   61.76,\n",
       "   65.63,\n",
       "   76.18,\n",
       "   77.34,\n",
       "   77.36,\n",
       "   79.72,\n",
       "   79.77,\n",
       "   127.47,\n",
       "   133.66,\n",
       "   149.31,\n",
       "   159.0,\n",
       "   161.99,\n",
       "   162.01,\n",
       "   165.99,\n",
       "   166.02,\n",
       "   169.97,\n",
       "   170.51,\n",
       "   171.9,\n",
       "   176.59,\n",
       "   179.67,\n",
       "   179.69,\n",
       "   182.81,\n",
       "   182.82,\n",
       "   185.31,\n",
       "   185.32,\n",
       "   188.98,\n",
       "   188.99,\n",
       "   196.24,\n",
       "   203.51,\n",
       "   204.13,\n",
       "   226.48],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 116.594,\n",
       "  'avg_elec_mass': 0.12333333333333334,\n",
       "  'avg_hole_mass': 0.6166666666666667,\n",
       "  'icsd': '601466,151955,620044',\n",
       "  'dfpt_piezo_max_eij': 0.58429,\n",
       "  'dfpt_piezo_max_dij': 29.361306532663317,\n",
       "  'dfpt_piezo_max_dielectric': 13.5387862,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 9.6731975,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 3.95647851,\n",
       "  'max_ir_mode': 204.82,\n",
       "  'min_ir_mode': 52.19,\n",
       "  'n-Seebeck': -45.089999999999996,\n",
       "  'p-Seebeck': 273.72,\n",
       "  'n-powerfact': 242.14333333333335,\n",
       "  'p-powerfact': 2642.6066666666666,\n",
       "  'ncond': 119399.07666666666,\n",
       "  'pcond': 35193.60999999999,\n",
       "  'nkappa': 184914266666666.62,\n",
       "  'pkappa': 197827360000000.03,\n",
       "  'ehull': 0.0007,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Cd',\n",
       "    'b',\n",
       "    '-4.391',\n",
       "    '3.568',\n",
       "    '6.532',\n",
       "    '3.568',\n",
       "    '-2.942',\n",
       "    '7.993',\n",
       "    '6.532',\n",
       "    '7.993',\n",
       "    '7.332'],\n",
       "   ['In',\n",
       "    'd',\n",
       "    '2.302',\n",
       "    '-1.869',\n",
       "    '-3.424',\n",
       "    '-1.869',\n",
       "    '1.542',\n",
       "    '-4.189',\n",
       "    '-3.424',\n",
       "    '-4.189',\n",
       "    '-3.843'],\n",
       "   ['Se',\n",
       "    'i',\n",
       "    '20.802',\n",
       "    '-116.594',\n",
       "    '44.831',\n",
       "    '-116.594',\n",
       "    '-26.582',\n",
       "    '54.857',\n",
       "    '44.831',\n",
       "    '54.857',\n",
       "    '5.78']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22645.xml target='_blank' >JVASP-22645</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '121',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.36,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['FD-ELAST,JVASP-22645.zip,https://ndownloader.figshare.com/files/23038646',\n",
       "   'DFPT,JVASP-22645.zip,https://ndownloader.figshare.com/files/22948778',\n",
       "   'OPT-LOPTICS,JVASP-22645.zip,https://ndownloader.figshare.com/files/24279713',\n",
       "   'OPT-Bandst,JVASP-22645.zip,https://ndownloader.figshare.com/files/23837963',\n",
       "   'TBMBJ,JVASP-22645.zip,https://ndownloader.figshare.com/files/23620949',\n",
       "   'DFT-SCF,JVASP-22645.zip,https://ndownloader.figshare.com/files/23286551'],\n",
       "  'nat': 7,\n",
       "  'bulk_modulus_kv': 32.66,\n",
       "  'shear_modulus_gv': 17.27,\n",
       "  'mbj_bandgap': 1.964,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568661',\n",
       "  'search': '-Cd-In-Se'},\n",
       " {'jid': 'JVASP-65066',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BeRePb4',\n",
       "  'formation_energy_peratom': 1.50331,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.416650616821853, 4.416650616821853],\n",
       "    [4.416650616821853, -0.0, 4.416650616821853],\n",
       "    [4.416650616821853, 4.416650616821853, 0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.208325, 2.208325, 2.208325],\n",
       "    [5.516887158714148, 3.3164128412858815, 3.3164128412858815],\n",
       "    [5.516887158714148, 5.516887158714148, 5.516887158714148],\n",
       "    [3.3164128412858815, 5.516887158714148, 3.3164128412858815],\n",
       "    [3.3164128412858815, 3.3164128412858815, 5.516887158714148]],\n",
       "   'elements': ['Be', 'Re', 'Pb', 'Pb', 'Pb', 'Pb'],\n",
       "   'abc': [6.246086, 6.246086, 6.246086],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.892,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.66503,\n",
       "  'epsx': 201.7054,\n",
       "  'epsy': 201.7054,\n",
       "  'epsz': 201.7054,\n",
       "  'mepsx': 191.1225,\n",
       "  'mepsy': 191.1009,\n",
       "  'mepsz': 191.1197,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.566,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.5929,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65066.xml target='_blank' >JVASP-65066</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.868,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65066.zip,https://ndownloader.figshare.com/files/24890882',\n",
       "   'OPT-Bandst,JVASP-65066.zip,https://ndownloader.figshare.com/files/23976752',\n",
       "   'TBMBJ,JVASP-65066.zip,https://ndownloader.figshare.com/files/23686949',\n",
       "   'DFT-SCF,JVASP-65066.zip,https://ndownloader.figshare.com/files/23489855'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-2db1fa0d22fa5c32',\n",
       "  'search': '-Be-Pb-Re'},\n",
       " {'jid': 'JVASP-97625',\n",
       "  'spg_number': '173',\n",
       "  'spg_symbol': 'P6_3',\n",
       "  'formula': 'Nd3CuGeS7',\n",
       "  'formation_energy_peratom': -1.61558,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.71,\n",
       "  'atoms': {'lattice_mat': [[10.181208339263623, -1.931929394e-07, 0.0],\n",
       "    [-5.090604001869541, 8.817184996612134, 0.0],\n",
       "    [-0.0, 0.0, 5.851942848993255]],\n",
       "   'coords': [[-2.1126207780363306, 7.679313526380981, 4.392095665061184],\n",
       "    [2.474413072329815, 2.0100710785563107, 1.4661256650611847],\n",
       "    [7.203230778036329, 1.1378664736190194, 1.4661256650611847],\n",
       "    [-0.5035661496338534, 3.14793755217533, 4.392095665061184],\n",
       "    [5.594176149633853, 5.669242447824672, 1.4661256650611847],\n",
       "    [2.6161969276701793, 6.807108921443691, 4.392095665061184],\n",
       "    [0.0, 0.0, 1.2901879312382674],\n",
       "    [0.0, 0.0, 4.216157931238269],\n",
       "    [5.090611757269952, 2.9390570609400286, 4.8676095213107295],\n",
       "    [-1.7572699509090721e-06, 5.878122939059972, 1.9416395213107278],\n",
       "    [-0.3535653904387049, 2.2455125093590906, 1.3575393933335949],\n",
       "    [3.479495567109609, 4.228506315480634, 5.7735759146533585],\n",
       "    [4.7794672849152695, 0.8990741854313544, 5.7735759146533585],\n",
       "    [1.6111144328903944, 4.588673684519365, 2.84760591465336],\n",
       "    [0.31114271508473096, 7.918105814568649, 2.84760591465336],\n",
       "    [3.3227201591709288, 7.388226346471404, 1.3575393933335949],\n",
       "    [5.444175390438702, 6.5716674906409125, 4.2835093933335955],\n",
       "    [-1.7572699509090721e-06, 5.878122939059972, 5.588919204825888],\n",
       "    [7.0128569952571205, 3.6895995872597567, 5.7735759146533585],\n",
       "    [-2.9691449214502232, 8.000621232341246, 1.3575393933335949],\n",
       "    [1.7678898408290766, 1.428953653528592, 4.2835093933335955],\n",
       "    [8.059754921450223, 0.8165587676587542, 4.2835093933335955],\n",
       "    [5.090611757269952, 2.9390570609400286, 2.6629492048258885],\n",
       "    [-1.92224699525712, 5.127580412740246, 2.84760591465336]],\n",
       "   'elements': ['Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [10.18121, 10.181202, 5.85194],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.66291,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '155075,627749',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97625.xml target='_blank' >JVASP-97625</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '173',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 5.016,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-554150',\n",
       "  'search': '-Cu-Ge-Nd-S'},\n",
       " {'jid': 'JVASP-37050',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ti2GaCo',\n",
       "  'formation_energy_peratom': -0.26576,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.0451507609482302, 3.0451507609482302, 0.0],\n",
       "    [3.0451507609482302, 0.0, -3.0451507609482302],\n",
       "    [0.0, 3.0451507609482302, -3.0451507609482302]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.567725, 4.567725, -4.567725],\n",
       "    [1.522575, 1.522575, -1.522575],\n",
       "    [3.04515, 3.04515, -3.04515]],\n",
       "   'elements': ['Ti', 'Ti', 'Ga', 'Co'],\n",
       "   'abc': [4.306492, 4.306492, 4.306492],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.997,\n",
       "  'spillage': 0.014,\n",
       "  'elastic_tensor': [[155.0, 132.5, 132.5, -0.0, -0.0, 0.0],\n",
       "   [132.5, 155.0, 132.5, -0.0, -0.0, 0.0],\n",
       "   [132.5, 132.5, 155.0, 0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 37.7, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 37.7, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 0.0, 37.7]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 0.4272,\n",
       "  'maxdiff_bz': 0.4503,\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -3.76083,\n",
       "  'epsx': 156.8652,\n",
       "  'epsy': 156.8652,\n",
       "  'epsz': 156.8652,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-19.2,\n",
       "   -0.17,\n",
       "   -0.17,\n",
       "   -0.17,\n",
       "   124.29,\n",
       "   148.06,\n",
       "   152.04,\n",
       "   152.04,\n",
       "   164.1,\n",
       "   177.53,\n",
       "   190.6,\n",
       "   213.81,\n",
       "   252.13,\n",
       "   285.17],\n",
       "  'magmom_outcar': 1.7570000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 17.4,\n",
       "  'p-Seebeck': 17.47,\n",
       "  'n-powerfact': 299.66,\n",
       "  'p-powerfact': 303.17,\n",
       "  'ncond': 989878.09,\n",
       "  'pcond': 993618.59,\n",
       "  'nkappa': 1440276500000000.0,\n",
       "  'pkappa': 1446079699999999.8,\n",
       "  'ehull': 0.1752,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37050.xml target='_blank' >JVASP-37050</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.598,\n",
       "  'poisson': 0.42,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37050.zip,https://ndownloader.figshare.com/files/23038019',\n",
       "   'OPT-LOPTICS,JVASP-37050.zip,https://ndownloader.figshare.com/files/24290558',\n",
       "   'OPT-Bandst,JVASP-37050.zip,https://ndownloader.figshare.com/files/23885393',\n",
       "   'DFT-SCF,JVASP-37050.zip,https://ndownloader.figshare.com/files/23353172'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 140.0,\n",
       "  'shear_modulus_gv': 27.12,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-999054',\n",
       "  'search': '-Co-Ga-Ti'},\n",
       " {'jid': 'JVASP-37036',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Ti3In',\n",
       "  'formation_energy_peratom': -0.01939,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.303988368979483, 3.303988368979483, 0.0],\n",
       "    [3.303988368979483, 0.0, -3.303988368979483],\n",
       "    [-0.0, 3.303988368979483, -3.303988368979483]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [3.30399, 3.30399, -3.30399],\n",
       "    [4.955985, 4.955985, -4.955985],\n",
       "    [1.651995, 1.651995, -1.651995]],\n",
       "   'elements': ['Ti', 'Ti', 'Ti', 'In'],\n",
       "   'abc': [4.672547, 4.672547, 4.672547],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.725,\n",
       "  'spillage': 0.008,\n",
       "  'elastic_tensor': [[111.3, 104.4, 104.4, -0.0, 0.0, -0.0],\n",
       "   [104.4, 111.3, 104.4, -0.0, 0.0, -0.0],\n",
       "   [104.4, 104.4, 111.3, 0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 39.7, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 39.7, -0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, -0.0, 39.7]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 0.4618,\n",
       "  'maxdiff_bz': 0.45,\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -3.6782,\n",
       "  'epsx': 174.1083,\n",
       "  'epsy': 174.1083,\n",
       "  'epsz': 174.1083,\n",
       "  'mepsx': 228.8145,\n",
       "  'mepsy': 228.8145,\n",
       "  'mepsz': 228.8145,\n",
       "  'modes': [-29.59,\n",
       "   0.07,\n",
       "   0.07,\n",
       "   121.3,\n",
       "   140.04,\n",
       "   149.11,\n",
       "   167.6,\n",
       "   170.61,\n",
       "   184.9,\n",
       "   190.47,\n",
       "   202.08,\n",
       "   207.87,\n",
       "   214.04],\n",
       "  'magmom_outcar': 1.378,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 18.69,\n",
       "  'p-Seebeck': 18.68,\n",
       "  'n-powerfact': 512.81,\n",
       "  'p-powerfact': 514.08,\n",
       "  'ncond': 1467307.1000000003,\n",
       "  'pcond': 1473066.8999999997,\n",
       "  'nkappa': 2197720800000000.0,\n",
       "  'pkappa': 2199626899999999.8,\n",
       "  'ehull': 0.1045,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37036.xml target='_blank' >JVASP-37036</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.949,\n",
       "  'poisson': 0.43,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37036.zip,https://ndownloader.figshare.com/files/23037947',\n",
       "   'OPT-LOPTICS,JVASP-37036.zip,https://ndownloader.figshare.com/files/24290438',\n",
       "   'OPT-Bandst,JVASP-37036.zip,https://ndownloader.figshare.com/files/23885252',\n",
       "   'TBMBJ,JVASP-37036.zip,https://ndownloader.figshare.com/files/23641133',\n",
       "   'DFT-SCF,JVASP-37036.zip,https://ndownloader.figshare.com/files/23353124'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 106.7,\n",
       "  'shear_modulus_gv': 25.2,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-998979',\n",
       "  'search': '-In-Ti'},\n",
       " {'jid': 'JVASP-37190',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'MnGaFeCo',\n",
       "  'formation_energy_peratom': -0.10758,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.848077488322179, 2.848077488322179, -0.0],\n",
       "    [2.848077488322179, -0.0, -2.848077488322179],\n",
       "    [0.0, 2.848077488322179, -2.848077488322179]],\n",
       "   'coords': [[2.84808, 2.84808, -2.84808],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.27212, 4.27212, -4.27212],\n",
       "    [1.42404, 1.42404, -1.42404]],\n",
       "   'elements': ['Mn', 'Ga', 'Fe', 'Co'],\n",
       "   'abc': [4.027793, 4.027793, 4.027793],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.068,\n",
       "  'spillage': 1.018,\n",
       "  'elastic_tensor': [[150.4, 229.8, 229.8, 0.0, 0.0, 0.0],\n",
       "   [229.8, 150.4, 229.8, 0.0, -0.0, -0.0],\n",
       "   [229.8, 229.8, 150.4, -0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 70.5, 0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 70.5, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, -0.0, 70.5]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 0.5219,\n",
       "  'maxdiff_bz': 0.5256,\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -3.60717,\n",
       "  'epsx': 218.3883,\n",
       "  'epsy': 218.3883,\n",
       "  'epsz': 218.3883,\n",
       "  'mepsx': 338.6177,\n",
       "  'mepsy': 338.6177,\n",
       "  'mepsz': 338.6177,\n",
       "  'modes': [-32.56,\n",
       "   -0.23,\n",
       "   -0.23,\n",
       "   81.85,\n",
       "   105.67,\n",
       "   110.03,\n",
       "   156.02,\n",
       "   160.76,\n",
       "   173.54,\n",
       "   193.54,\n",
       "   221.58,\n",
       "   238.35,\n",
       "   270.14],\n",
       "  'magmom_outcar': 3.061,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -4.15,\n",
       "  'p-Seebeck': -4.26,\n",
       "  'n-powerfact': 12.78,\n",
       "  'p-powerfact': 13.479999999999999,\n",
       "  'ncond': 742850.0100000001,\n",
       "  'pcond': 741722.85,\n",
       "  'nkappa': 1023238100000000.1,\n",
       "  'pkappa': 1028028100000000.0,\n",
       "  'ehull': 0.0376,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37190.xml target='_blank' >JVASP-37190</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.605,\n",
       "  'poisson': 2.01,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37190.zip,https://ndownloader.figshare.com/files/23070773',\n",
       "   'OPT-LOPTICS,JVASP-37190.zip,https://ndownloader.figshare.com/files/24292319',\n",
       "   'OPT-Bandst,JVASP-37190.zip,https://ndownloader.figshare.com/files/23907563',\n",
       "   'TBMBJ,JVASP-37190.zip,https://ndownloader.figshare.com/files/23641973',\n",
       "   'DFT-SCF,JVASP-37190.zip,https://ndownloader.figshare.com/files/23350289'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 203.33,\n",
       "  'shear_modulus_gv': 26.42,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-999552',\n",
       "  'search': '-Co-Fe-Ga-Mn'},\n",
       " {'jid': 'JVASP-41448',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'TmUTc2',\n",
       "  'formation_energy_peratom': -0.08195,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.01758725637e-05,\n",
       "     3.372377930692319,\n",
       "     3.372377930692319],\n",
       "    [3.372377930692319, 4.01758725637e-05, 3.372377930692319],\n",
       "    [3.372377930692319, 3.372377930692319, 4.01758725637e-05]],\n",
       "   'coords': [[1.686200542069518, 1.686200542069518, 1.6862005420695183],\n",
       "    [5.058576870599294, 5.058576870599294, 5.058576870599294],\n",
       "    [3.3725128697492943, 3.3725128697492943, 3.3725128697492943],\n",
       "    [6.74470971758189, 6.74470971758189, 6.74470971758189]],\n",
       "   'elements': ['Tm', 'U', 'Tc', 'Tc'],\n",
       "   'abc': [4.769266, 4.769266, 4.769266],\n",
       "   'angles': [59.9992, 59.9992, 59.9992],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.877,\n",
       "  'spillage': 2.133,\n",
       "  'elastic_tensor': [[228.0, 107.1, 107.1, 0.0, -0.0, 0.0],\n",
       "   [107.1, 228.0, 107.1, 0.0, -0.0, -0.0],\n",
       "   [107.1, 107.1, 228.0, -0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, -42.7, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, -42.7, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, -0.0, -42.7]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -6.15118,\n",
       "  'epsx': 149.5557,\n",
       "  'epsy': 149.5557,\n",
       "  'epsz': 149.5557,\n",
       "  'mepsx': 217.7658,\n",
       "  'mepsy': 217.747,\n",
       "  'mepsz': 217.7569,\n",
       "  'modes': [0.03,\n",
       "   0.03,\n",
       "   0.03,\n",
       "   52.66,\n",
       "   72.41,\n",
       "   87.16,\n",
       "   88.94,\n",
       "   93.84,\n",
       "   100.82,\n",
       "   108.28,\n",
       "   118.61,\n",
       "   149.59,\n",
       "   152.42,\n",
       "   159.53],\n",
       "  'magmom_outcar': -0.8079999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1227,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-41448.xml target='_blank' >JVASP-41448</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 13.053,\n",
       "  'poisson': 0.77,\n",
       "  'raw_files': ['FD-ELAST,JVASP-41448.zip,https://ndownloader.figshare.com/files/23071421',\n",
       "   'OPT-LOPTICS,JVASP-41448.zip,https://ndownloader.figshare.com/files/24299297',\n",
       "   'OPT-Bandst,JVASP-41448.zip,https://ndownloader.figshare.com/files/23919389',\n",
       "   'TBMBJ,JVASP-41448.zip,https://ndownloader.figshare.com/files/23668169',\n",
       "   'DFT-SCF,JVASP-41448.zip,https://ndownloader.figshare.com/files/23364197'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 147.4,\n",
       "  'shear_modulus_gv': -1.44,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-865273',\n",
       "  'search': '-Tc-Tm-U'},\n",
       " {'jid': 'JVASP-26',\n",
       "  'spg_number': '64',\n",
       "  'spg_symbol': 'Cmce',\n",
       "  'formula': 'P',\n",
       "  'formation_energy_peratom': 0.00024,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.012,\n",
       "  'atoms': {'lattice_mat': [[1.67056160588787, 5.35832301169513, -2e-16],\n",
       "    [-1.67056160588787, 5.35832301169513, -2e-16],\n",
       "    [0.0, 0.0, 4.4695334175934915]],\n",
       "   'coords': [[-4.477786209815258e-18, 1.079196822165728, 0.3673239825511011],\n",
       "    [-3.7224969450459707e-17, 6.437527538805711, 1.8674544260388932],\n",
       "    [-2.133267866667036e-17, 4.279123177834267, 2.6020800434910853],\n",
       "    [-7.489871915878489e-17, 9.63744317783426, 4.102210486978894]],\n",
       "   'elements': ['P', 'P', 'P', 'P'],\n",
       "   'abc': [5.612697, 5.612697, 4.46953],\n",
       "   'angles': [90.0, 90.0, 34.6318],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 24.65,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[179.1, 6.6, 38.4, 0.0, 0.0, 0.0],\n",
       "   [6.6, 48.1, -0.9, 0.0, 0.0, 0.0],\n",
       "   [38.4, -0.9, 53.7, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 13.5, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 2.8, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 57.2]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.96097,\n",
       "  'epsx': 14.126,\n",
       "  'epsy': 11.2301,\n",
       "  'epsz': 37.4717,\n",
       "  'mepsx': 10.4543,\n",
       "  'mepsy': 8.4336,\n",
       "  'mepsz': 11.4756,\n",
       "  'modes': [-0.05,\n",
       "   -0.0,\n",
       "   0.0,\n",
       "   127.5,\n",
       "   185.17,\n",
       "   216.58,\n",
       "   333.44,\n",
       "   397.34,\n",
       "   407.49,\n",
       "   407.79,\n",
       "   436.27,\n",
       "   450.77],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 56.489,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 184.71053571,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 184.66092501,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 0.0496107,\n",
       "  'max_ir_mode': 450.23,\n",
       "  'min_ir_mode': 99.29,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['P',\n",
       "    'f',\n",
       "    '34.497',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-29.526',\n",
       "    '56.489',\n",
       "    '-0.0',\n",
       "    '56.489',\n",
       "    '-4.972']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-26.xml target='_blank' >JVASP-26</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 111.62,\n",
       "  'spg': '64',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.571,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': ['FD-ELAST,JVASP-26.zip,https://ndownloader.figshare.com/files/22974794',\n",
       "   'DFPT,JVASP-26.zip,https://ndownloader.figshare.com/files/22941380',\n",
       "   'OPT-LOPTICS,JVASP-26.zip,https://ndownloader.figshare.com/files/24034268',\n",
       "   'OPT-Bandst,JVASP-26.zip,https://ndownloader.figshare.com/files/23711789',\n",
       "   'TBMBJ,JVASP-26.zip,https://ndownloader.figshare.com/files/23569922',\n",
       "   'DFT-SCF,JVASP-26.zip,https://ndownloader.figshare.com/files/23125388'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 41.01,\n",
       "  'shear_modulus_gv': 30.49,\n",
       "  'mbj_bandgap': 0.717,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-blackP',\n",
       "  'search': '-P'},\n",
       " {'jid': 'JVASP-37314',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'SrAlO3',\n",
       "  'formation_energy_peratom': -2.9274,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.823532574797992, 0.0, -0.0],\n",
       "    [0.0, 3.823532574797992, 0.0],\n",
       "    [0.0, 0.0, 3.823532574797992]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.911765, 1.911765, 1.911765],\n",
       "    [1.911765, 1.911765, 0.0],\n",
       "    [1.911765, 0.0, 1.911765],\n",
       "    [0.0, 1.911765, 1.911765]],\n",
       "   'elements': ['Sr', 'Al', 'O', 'O', 'O'],\n",
       "   'abc': [3.82353, 3.82353, 3.82353],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.526,\n",
       "  'spillage': 2.995,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 1.2063,\n",
       "  'maxdiff_bz': 1.1717,\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -5.15148,\n",
       "  'epsx': 34.4543,\n",
       "  'epsy': 34.4543,\n",
       "  'epsz': 34.4543,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.446,\n",
       "  'max_efg': 5.674,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 45.19,\n",
       "  'p-Seebeck': 44.81,\n",
       "  'n-powerfact': 3632.64,\n",
       "  'p-powerfact': 3605.3000000000006,\n",
       "  'ncond': 1778481.2,\n",
       "  'pcond': 1795838.6000000003,\n",
       "  'nkappa': 2651104999999999.5,\n",
       "  'pkappa': 2668603700000000.0,\n",
       "  'ehull': 0.0557,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Sr',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['Al',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '2.837',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '2.837',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-5.674']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37314.xml target='_blank' >JVASP-37314</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.83,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-37314.zip,https://ndownloader.figshare.com/files/24287426',\n",
       "   'OPT-Bandst,JVASP-37314.zip,https://ndownloader.figshare.com/files/23908664',\n",
       "   'DFT-SCF,JVASP-37314.zip,https://ndownloader.figshare.com/files/23351246'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-978862',\n",
       "  'search': '-Al-O-Sr'},\n",
       " {'jid': 'JVASP-86900',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'HgC2Se2N2',\n",
       "  'formation_energy_peratom': 0.43866,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.007,\n",
       "  'atoms': {'lattice_mat': [[4.249572265849558,\n",
       "     -4.70366671117e-05,\n",
       "     3.43349319923e-05],\n",
       "    [-9.36645265318e-05, 6.165830802085166, -0.2303763533825447],\n",
       "    [8.26587052987e-05, 0.0014048825257096, 11.541647944035654]],\n",
       "   'coords': [[2.124825, 0.000675, 5.770840000000001],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.9127284006021379, 2.769393485856746, 7.150189104617518],\n",
       "    [3.33683159939786, 3.3977865141432577, 4.161110895382497],\n",
       "    [2.739722734567697, 5.163581888111463, 9.536844617842275],\n",
       "    [3.6345529260280474, 5.163040894005893, 3.765977942183689],\n",
       "    [1.5098372654322991, 1.0035981118885366, 1.774455382157717],\n",
       "    [0.6150070739719496, 1.0041391059941127, 7.545322057816312],\n",
       "    [1.2120219914799057, 2.768802044041565, 1.3793525642362185],\n",
       "    [3.037538008520095, 3.398377955958436, 9.931947435763783],\n",
       "    [3.1878641209300107, 2.2504775308303824, 10.109273268635734],\n",
       "    [1.0616958790699917, 3.9167024691696177, 1.2020267313642599],\n",
       "    [3.1865303801844824, 2.249883960526873, 4.3385101500952405],\n",
       "    [1.063029619815514, 3.9172960394731313, 6.972789849904758]],\n",
       "   'elements': ['Hg',\n",
       "    'Hg',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N'],\n",
       "   'abc': [4.24957, 6.170132, 11.54165],\n",
       "   'angles': [92.1329, 89.9992, 90.0015],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[18.6, 9.4, 10.9, 0.0, -1.6, 0.0],\n",
       "   [9.4, 45.5, 15.5, -0.0, 5.4, -0.0],\n",
       "   [10.9, 15.5, 16.2, -0.0, -1.6, 0.0],\n",
       "   [0.0, -0.0, 0.0, 3.0, 0.0, -0.8],\n",
       "   [-1.6, 5.4, -1.6, -0.0, 10.7, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.8, -0.0, 10.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.02379,\n",
       "  'epsx': 4.7081,\n",
       "  'epsy': 6.6654,\n",
       "  'epsz': 4.8027,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '85760',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.4478,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86900.xml target='_blank' >JVASP-86900</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.509,\n",
       "  'poisson': 0.32,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86900.zip,https://ndownloader.figshare.com/files/25256795',\n",
       "   'OPT-Bandst,JVASP-86900.zip,https://ndownloader.figshare.com/files/24010979',\n",
       "   'DFT-SCF,JVASP-86900.zip,https://ndownloader.figshare.com/files/23568611'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 16.88,\n",
       "  'shear_modulus_gv': 7.73,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570211',\n",
       "  'search': '-C-Hg-N-Se'},\n",
       " {'jid': 'JVASP-87209',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'SrRuO3',\n",
       "  'formation_energy_peratom': -2.0062,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.592091203950059, 0.0, 0.0],\n",
       "    [0.0, 5.592091203950059, -0.0],\n",
       "    [0.0, 0.0, 7.90859772500575]],\n",
       "   'coords': [[0.0, 0.0, 1.97715],\n",
       "    [2.796045, 2.796045, 1.97715],\n",
       "    [2.796045, 2.796045, 5.93145],\n",
       "    [0.0, 0.0, 5.93145],\n",
       "    [0.0, 2.796045, 3.9543],\n",
       "    [2.796045, 0.0, 3.9543],\n",
       "    [0.0, 2.796045, 0.0],\n",
       "    [2.796045, 0.0, 0.0],\n",
       "    [1.3980225, 4.1940675, 3.9543],\n",
       "    [4.1940675, 4.1940675, 0.0],\n",
       "    [2.796045, 0.0, 1.97715],\n",
       "    [1.3980225, 4.1940675, 0.0],\n",
       "    [4.1940675, 4.1940675, 3.9543],\n",
       "    [1.3980225, 1.3980225, 0.0],\n",
       "    [4.1940675, 1.3980225, 3.9543],\n",
       "    [2.796045, 0.0, 5.93145],\n",
       "    [0.0, 2.796045, 5.93145],\n",
       "    [0.0, 2.796045, 1.97715],\n",
       "    [4.1940675, 1.3980225, 0.0],\n",
       "    [1.3980225, 1.3980225, 3.9543]],\n",
       "   'elements': ['Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Ru',\n",
       "    'Ru',\n",
       "    'Ru',\n",
       "    'Ru',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.59209, 5.59209, 7.9086],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.017,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.97899,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 5.564,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '82981,82982,82983,82984,69360,162777,261370,86941,157118',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0282,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87209.xml target='_blank' >JVASP-87209</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.357,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-87209.zip,https://ndownloader.figshare.com/files/24011999',\n",
       "   'DFT-SCF,JVASP-87209.zip,https://ndownloader.figshare.com/files/23569160'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-4346',\n",
       "  'search': '-O-Ru-Sr'},\n",
       " {'jid': 'JVASP-29226',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'CdP2H4O4',\n",
       "  'formation_energy_peratom': -1.10265,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.548,\n",
       "  'atoms': {'lattice_mat': [[5.202972461808457,\n",
       "     4.0769052e-09,\n",
       "     -1.8775464428145905],\n",
       "    [-0.47231963276216, 6.343765208315623, -1.308870237515921],\n",
       "    [-0.0414436834099504, 0.0269063859909305, 8.033047864123052]],\n",
       "   'coords': [[0.5602510855290287, 4.757827500001023, -1.3116568509050908],\n",
       "    [4.170398914470971, 1.5859424999989769, -1.874763149094909],\n",
       "    [2.4451717233901933, 4.919953184323702, 3.693055937906181],\n",
       "    [3.976508427685788, 4.622611815692732, -0.21126317742982909],\n",
       "    [2.244038276609801, 1.4507268156762971, 1.1535740620938186],\n",
       "    [0.7127015723142149, 1.7480681843072616, 5.05789317742983],\n",
       "    [2.902328241559323, 3.6101004032194104, 3.4003008298583883],\n",
       "    [0.21228417032244254, 2.2767372269056687, 3.8405323848337916],\n",
       "    [1.7868817584406813, 2.7605795967805835, 1.4463291701416088],\n",
       "    [0.17394585223657694, 0.43821540322988556, 5.124524155193831],\n",
       "    [2.052909699423745, 5.448622226925768, 2.4366660657749004],\n",
       "    [4.476925829677554, 4.093942773094334, 1.00609761516621],\n",
       "    [2.636300300576256, 0.922057773074233, 2.409963934225095],\n",
       "    [4.515264147763422, 5.932464596770114, -0.27789415519382427],\n",
       "    [3.469523267751152, 1.5105466321033836, 0.26378214280756046],\n",
       "    [2.2239847685859226, 1.68824836786226, 4.960091643320166],\n",
       "    [4.595961913885639, 3.8414609914958193, -1.3797435576145087],\n",
       "    [1.0211751859298892, 0.6695759914872894, 0.6499142534086917],\n",
       "    [0.09324808611435718, 2.529219008504181, 6.226373557614513],\n",
       "    [2.4652252314140752, 4.682431632137734, -0.11346164332016395],\n",
       "    [1.2196867322488465, 4.860133367896616, 4.582847857192435],\n",
       "    [3.6680348140701127, 5.701104008512715, 4.196715746591302]],\n",
       "   'elements': ['Cd',\n",
       "    'Cd',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.531373, 6.494586, 8.033202],\n",
       "   'angles': [101.4131, 110.138, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[51.9, 23.8, 18.8, -0.0, -1.1, 0.0],\n",
       "   [23.8, 28.8, 16.7, 0.0, -3.4, -0.0],\n",
       "   [18.8, 16.7, 38.9, 0.0, 1.2, -0.0],\n",
       "   [0.0, 0.0, 0.0, 6.7, -0.0, 1.1],\n",
       "   [-1.1, -3.4, 1.2, -0.0, 11.6, 0.0],\n",
       "   [0.0, 0.0, -0.0, 1.1, 0.0, 12.9]],\n",
       "  'effective_masses_300K': {'p': [3.39, 4.54, 3.16], 'n': [3.59, 2.29, 2.15]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.00359,\n",
       "  'epsx': 3.0851,\n",
       "  'epsy': 2.9505,\n",
       "  'epsz': 2.9931,\n",
       "  'mepsx': 2.3431,\n",
       "  'mepsy': 2.2935,\n",
       "  'mepsz': 2.2998,\n",
       "  'modes': [-0.09,\n",
       "   -0.09,\n",
       "   -0.06,\n",
       "   25.32,\n",
       "   26.27,\n",
       "   39.63,\n",
       "   48.01,\n",
       "   53.79,\n",
       "   66.51,\n",
       "   67.52,\n",
       "   78.06,\n",
       "   78.65,\n",
       "   88.81,\n",
       "   88.95,\n",
       "   91.36,\n",
       "   95.69,\n",
       "   97.5,\n",
       "   99.25,\n",
       "   99.55,\n",
       "   107.47,\n",
       "   108.48,\n",
       "   109.8,\n",
       "   112.66,\n",
       "   116.69,\n",
       "   120.16,\n",
       "   121.97,\n",
       "   127.05,\n",
       "   130.48,\n",
       "   131.79,\n",
       "   142.38,\n",
       "   145.97,\n",
       "   149.12,\n",
       "   151.19,\n",
       "   159.17,\n",
       "   164.34,\n",
       "   171.39,\n",
       "   175.5,\n",
       "   175.89,\n",
       "   177.7,\n",
       "   182.66,\n",
       "   188.88,\n",
       "   191.11,\n",
       "   198.83,\n",
       "   202.23,\n",
       "   211.42,\n",
       "   216.92,\n",
       "   229.05,\n",
       "   234.28,\n",
       "   237.63,\n",
       "   239.99,\n",
       "   241.45,\n",
       "   254.53,\n",
       "   262.41,\n",
       "   267.5,\n",
       "   277.5,\n",
       "   277.7,\n",
       "   282.44,\n",
       "   283.49,\n",
       "   326.12,\n",
       "   333.12,\n",
       "   429.71,\n",
       "   434.47,\n",
       "   434.92,\n",
       "   440.39,\n",
       "   440.68,\n",
       "   441.48,\n",
       "   452.68,\n",
       "   454.68,\n",
       "   776.36,\n",
       "   779.73,\n",
       "   784.9,\n",
       "   784.9,\n",
       "   785.79,\n",
       "   786.76,\n",
       "   798.84,\n",
       "   800.38,\n",
       "   897.29,\n",
       "   897.45,\n",
       "   898.91,\n",
       "   898.98,\n",
       "   899.42,\n",
       "   899.46,\n",
       "   899.59,\n",
       "   899.8,\n",
       "   975.68,\n",
       "   978.45,\n",
       "   983.31,\n",
       "   1002.02,\n",
       "   1007.52,\n",
       "   1020.75,\n",
       "   1030.88,\n",
       "   1033.38,\n",
       "   1040.56,\n",
       "   1043.4,\n",
       "   1049.48,\n",
       "   1051.27,\n",
       "   1054.28,\n",
       "   1056.87,\n",
       "   1060.12,\n",
       "   1063.0,\n",
       "   1097.13,\n",
       "   1101.01,\n",
       "   1101.47,\n",
       "   1105.94,\n",
       "   1107.93,\n",
       "   1108.22,\n",
       "   1108.71,\n",
       "   1111.9,\n",
       "   1112.72,\n",
       "   1115.54,\n",
       "   1116.08,\n",
       "   1121.94,\n",
       "   1123.86,\n",
       "   1124.91,\n",
       "   1125.27,\n",
       "   1129.18,\n",
       "   2345.75,\n",
       "   2347.98,\n",
       "   2348.16,\n",
       "   2350.98,\n",
       "   2351.09,\n",
       "   2351.77,\n",
       "   2352.3,\n",
       "   2352.32,\n",
       "   2352.36,\n",
       "   2352.51,\n",
       "   2352.9,\n",
       "   2353.66,\n",
       "   2363.48,\n",
       "   2363.49,\n",
       "   2369.24,\n",
       "   2369.38],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 60.537,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '171022',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -321.2466666666667,\n",
       "  'p-Seebeck': 351.27333333333337,\n",
       "  'n-powerfact': 1308.1433333333332,\n",
       "  'p-powerfact': 567.6766666666666,\n",
       "  'ncond': 11604.159999999998,\n",
       "  'pcond': 4577.446666666667,\n",
       "  'nkappa': 82118325333333.31,\n",
       "  'pkappa': 36441199999999.99,\n",
       "  'ehull': 0.027,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['H',\n",
       "    'f',\n",
       "    '-4.714',\n",
       "    '-3.051',\n",
       "    '6.501',\n",
       "    '-3.051',\n",
       "    '-4.353',\n",
       "    '-7.406',\n",
       "    '6.501',\n",
       "    '-7.406',\n",
       "    '9.066'],\n",
       "   ['O',\n",
       "    'f',\n",
       "    '28.909',\n",
       "    '10.801',\n",
       "    '-60.537',\n",
       "    '10.801',\n",
       "    '-53.525',\n",
       "    '6.042',\n",
       "    '-60.537',\n",
       "    '6.042',\n",
       "    '24.617'],\n",
       "   ['P',\n",
       "    'f',\n",
       "    '1.408',\n",
       "    '-3.299',\n",
       "    '-2.947',\n",
       "    '-3.299',\n",
       "    '-5.192',\n",
       "    '13.793',\n",
       "    '-2.947',\n",
       "    '13.793',\n",
       "    '3.783'],\n",
       "   ['Cd',\n",
       "    'e',\n",
       "    '-2.191',\n",
       "    '-1.228',\n",
       "    '-3.276',\n",
       "    '-1.228',\n",
       "    '12.277',\n",
       "    '-3.404',\n",
       "    '-3.276',\n",
       "    '-3.404',\n",
       "    '-10.086']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-29226.xml target='_blank' >JVASP-29226</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.039,\n",
       "  'poisson': 0.33,\n",
       "  'raw_files': ['FD-ELAST,JVASP-29226.zip,https://ndownloader.figshare.com/files/23037875',\n",
       "   'OPT-LOPTICS,JVASP-29226.zip,https://ndownloader.figshare.com/files/24283001',\n",
       "   'OPT-Bandst,JVASP-29226.zip,https://ndownloader.figshare.com/files/23870366',\n",
       "   'TBMBJ,JVASP-29226.zip,https://ndownloader.figshare.com/files/23627711',\n",
       "   'DFT-SCF,JVASP-29226.zip,https://ndownloader.figshare.com/files/23323280'],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 26.47,\n",
       "  'shear_modulus_gv': 10.26,\n",
       "  'mbj_bandgap': 6.931,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-24316',\n",
       "  'search': '-Cd-H-O-P'},\n",
       " {'jid': 'JVASP-86323',\n",
       "  'spg_number': '140',\n",
       "  'spg_symbol': 'I4/mcm',\n",
       "  'formula': 'Hf2Ni',\n",
       "  'formation_energy_peratom': -0.36386,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.501960127556907,\n",
       "     5.606834e-10,\n",
       "     2.5898242650703187],\n",
       "    [2.2509800649130245, 4.523060743827338, 1.2949116351382053],\n",
       "    [-0.0044182197430513, 1.1307538e-09, 5.215530518862926]],\n",
       "   'coords': [[3.3742577490196384, 0.786807962000057, 4.550128705091504],\n",
       "    [4.889879889107474, 2.2615299999985154, 7.123340657862825],\n",
       "    [3.374262250980362, 3.7362520379999435, 4.550131294908495],\n",
       "    [1.8586401108925248, 2.2615300000014837, 1.9769193421371754],\n",
       "    [3.3764700000000003, 0.0, 1.9423650000000001],\n",
       "    [1.12549, 0.0, 0.647455]],\n",
       "   'elements': ['Hf', 'Hf', 'Hf', 'Hf', 'Ni', 'Ni'],\n",
       "   'abc': [5.193728, 5.215532, 5.215532],\n",
       "   'angles': [75.6459, 60.1382, 60.1382],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[179.2, 147.4, 103.5, -0.0, 0.0, 0.0],\n",
       "   [147.4, 179.2, 103.5, -0.0, 0.0, 0.0],\n",
       "   [103.5, 103.5, 175.5, 0.0, -0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 7.9, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 20.3, -0.0],\n",
       "   [0.0, 0.0, -0.0, -0.0, 0.0, 20.3]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -5.68957,\n",
       "  'epsx': 184.2574,\n",
       "  'epsy': 210.2438,\n",
       "  'epsz': 201.6442,\n",
       "  'mepsx': 204.3473,\n",
       "  'mepsy': 224.5714,\n",
       "  'mepsz': 225.4021,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '102808,151466',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0085,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86323.xml target='_blank' >JVASP-86323</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '140',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 12.992,\n",
       "  'poisson': 0.43,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86323.zip,https://ndownloader.figshare.com/files/25259591',\n",
       "   'OPT-Bandst,JVASP-86323.zip,https://ndownloader.figshare.com/files/24007739',\n",
       "   'TBMBJ,JVASP-86323.zip,https://ndownloader.figshare.com/files/23704556',\n",
       "   'DFT-SCF,JVASP-86323.zip,https://ndownloader.figshare.com/files/23567255'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 138.08,\n",
       "  'shear_modulus_gv': 21.67,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-861',\n",
       "  'search': '-Hf-Ni'},\n",
       " {'jid': 'JVASP-89970',\n",
       "  'spg_number': '180',\n",
       "  'spg_symbol': 'P6_222',\n",
       "  'formula': 'HfSn2',\n",
       "  'formation_energy_peratom': -0.23558,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-2.771623651306354, -4.8005932683787265, -0.0],\n",
       "    [-2.771623651306354, 4.8005932683787265, -0.0],\n",
       "    [0.0, 0.0, -7.677078902725587]],\n",
       "   'coords': [[-1.38581, -2.400295, -1.2795158923599754],\n",
       "    [-2.77162, 0.0, -3.83854],\n",
       "    [-1.38581, 2.400295, -6.397564107640025],\n",
       "    [-4.142583825434598, -0.8086665817866656, -1.2795158923599754],\n",
       "    [-2.77162, -3.183247235246691, -3.83854],\n",
       "    [-1.400656174565402, -0.8086665817866658, -6.397564107640025],\n",
       "    [-1.400656174565402, 0.8086665817866658, -1.2795158923599754],\n",
       "    [-2.7716200000000004, 3.183247235246691, -3.83854],\n",
       "    [-4.142583825434598, 0.8086665817866656, -6.397564107640025]],\n",
       "   'elements': ['Hf', 'Hf', 'Hf', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'],\n",
       "   'abc': [5.543243, 5.543243, 7.67708],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -3.03852,\n",
       "  'epsx': 114.8674,\n",
       "  'epsy': 114.8674,\n",
       "  'epsz': 135.9884,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0112,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89970.xml target='_blank' >JVASP-89970</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '180',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 10.142,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079810',\n",
       "  'search': '-Hf-Sn'},\n",
       " {'jid': 'JVASP-91849',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'KCoO2',\n",
       "  'formation_energy_peratom': -1.27507,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.01,\n",
       "  'atoms': {'lattice_mat': [[3.8265710464855704, -0.0, -0.0],\n",
       "    [-0.0, 3.8265710464855704, 0.0],\n",
       "    [-0.0, -0.0, 7.911467046486088]],\n",
       "   'coords': [[2.8699313265699904, 2.8699313265699904, 2.6850630149690766],\n",
       "    [0.9566386734300095, 0.9566386734300095, 5.226414896500901],\n",
       "    [2.8699313265699904, 2.8699313265699904, 7.17465755493782],\n",
       "    [0.9566386734300095, 0.9566386734300095, 0.7368045335921976],\n",
       "    [0.9566386734300095, 2.8699313265699904, 0.0],\n",
       "    [2.8699313265699904, 0.9566386734300095, 0.0],\n",
       "    [2.8699313265699904, 2.8699313265699904, 5.420824838094703],\n",
       "    [0.9566386734300095, 0.9566386734300095, 2.4906451619052965]],\n",
       "   'elements': ['K', 'K', 'Co', 'Co', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [3.82657, 3.82657, 7.91147],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.719,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[105.8, 102.0, 37.9, 0.0, 0.0, -0.0],\n",
       "   [102.0, 105.8, 37.9, 0.0, 0.0, -0.0],\n",
       "   [37.9, 37.9, 98.9, 0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 62.4, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 20.5, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 0.0, 20.5]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.66413,\n",
       "  'epsx': 112.051,\n",
       "  'epsy': 112.051,\n",
       "  'epsz': 22.5515,\n",
       "  'mepsx': 119.9529,\n",
       "  'mepsy': 118.3318,\n",
       "  'mepsz': 24.7411,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.204,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '15770',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1316,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91849.xml target='_blank' >JVASP-91849</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 3.728,\n",
       "  'poisson': 0.38,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 74.01,\n",
       "  'shear_modulus_gv': 29.53,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-24842',\n",
       "  'search': '-Co-K-O'},\n",
       " {'jid': 'JVASP-98356',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'BaB2S3O13',\n",
       "  'formation_energy_peratom': -1.91724,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 6.254,\n",
       "  'atoms': {'lattice_mat': [[17.216667609731882, 0.0, 0.0],\n",
       "    [0.0, 12.328108402517804, 0.0],\n",
       "    [0.0, 0.0, 4.439351217389619]],\n",
       "   'coords': [[4.744291615927023, 9.2460825, 2.0744515756531214],\n",
       "    [13.352626615927015, 9.2460825, 0.14522342434687704],\n",
       "    [12.472378384072986, 3.0820275, 2.36489842434688],\n",
       "    [3.8640433840729753, 3.0820275, 4.29412657565312],\n",
       "    [1.2828239021430088, 7.9870599661760755, 1.9044015739427462],\n",
       "    [9.891158902143012, 10.505105033823925, 0.31527342605725167],\n",
       "    [15.93384609785699, 1.8230049661760765, 2.5349484260572517],\n",
       "    [7.3255110978569915, 4.341050033823928, 4.124076573942748],\n",
       "    [7.3255110978569915, 1.8230049661760765, 4.124076573942748],\n",
       "    [1.2828239021430088, 10.505105033823925, 1.9044015739427462],\n",
       "    [9.891158902143012, 7.9870599661760755, 0.31527342605725167],\n",
       "    [15.93384609785699, 4.341050033823928, 2.5349484260572517],\n",
       "    [11.087026771037564, 6.90030810951533, 2.506321599057563],\n",
       "    [0.8889888397610057, 3.0820275, 1.5980558937220741],\n",
       "    [9.497323839761009, 3.0820275, 0.6216191062779277],\n",
       "    [16.327681160238992, 9.2460825, 2.841294106277928],\n",
       "    [7.719346160239, 9.2460825, 3.817730893722072],\n",
       "    [2.4786917710375636, 11.59185689048467, 4.152703400942437],\n",
       "    [6.129643228962441, 0.736253109515325, 1.9330284009424425],\n",
       "    [14.737978228962437, 5.427801890484674, 0.28664659905755857],\n",
       "    [6.129643228962441, 5.427801890484674, 1.9330284009424425],\n",
       "    [14.737978228962437, 0.736253109515325, 0.28664659905755857],\n",
       "    [11.087026771037564, 11.59185689048467, 2.506321599057563],\n",
       "    [2.4786917710375636, 6.90030810951533, 4.152703400942437],\n",
       "    [0.8819115866270443, 3.0820275, 0.16596715069857038],\n",
       "    [2.7479962052224867, 5.530833437854798, 0.0533175324173132],\n",
       "    [11.356331205222487, 0.6332215621451998, 2.1663574675826887],\n",
       "    [14.468673794777514, 11.6948884378548, 4.386032467582687],\n",
       "    [5.860338794777512, 6.797276562145202, 2.2729925324173132],\n",
       "    [14.468673794777514, 6.797276562145202, 4.386032467582687],\n",
       "    [5.860338794777512, 11.6948884378548, 2.2729925324173132],\n",
       "    [2.7479962052224867, 0.6332215621451998, 0.0533175324173132],\n",
       "    [11.356331205222489, 5.530833437854798, 2.1663574675826887],\n",
       "    [2.001352530713628, 6.915579930213005, 2.689951704310471],\n",
       "    [10.609687530713636, 11.576585069786995, 3.969073295689529],\n",
       "    [7.342800391859463, 1.274592284827455, 2.7074312491918398],\n",
       "    [6.60698246928637, 5.412530069786893, 0.47027670431047297],\n",
       "    [15.215317469286365, 5.412530069786893, 1.7493982956895264],\n",
       "    [6.60698246928637, 0.7515249302131018, 0.47027670431047297],\n",
       "    [2.001352530713628, 11.576585069786995, 2.689951704310471],\n",
       "    [10.609687530713636, 6.915579930213005, 3.969073295689529],\n",
       "    [1.265534608140539, 7.438647284827465, 0.48775624919184174],\n",
       "    [9.873869608140536, 11.053517715172536, 1.731918750808157],\n",
       "    [15.951135391859465, 1.274592284827455, 3.9515937508081604],\n",
       "    [7.342800391859463, 4.889462715172548, 2.7074312491918398],\n",
       "    [15.951135391859465, 4.889462715172548, 3.9515937508081604],\n",
       "    [9.490246586627043, 3.0820275, 2.053707849301431],\n",
       "    [15.215317469286365, 0.7515249302131018, 1.7493982956895264],\n",
       "    [16.334758413372956, 9.2460825, 4.273382849301428],\n",
       "    [12.223011879575926, 10.687924495661358, 2.348811253634495],\n",
       "    [2.2332196255626893, 3.0820275, 2.150817373904069],\n",
       "    [1.9267536707169977, 9.2460825, 2.03809429094465],\n",
       "    [10.535088670717004, 9.2460825, 0.1815807090553498],\n",
       "    [15.289916329282997, 3.0820275, 2.40125570905535],\n",
       "    [6.681581329283, 3.0820275, 4.25776929094465],\n",
       "    [8.46082161892687, 8.010616353504442, 4.373033141934835],\n",
       "    [17.06915661892688, 10.481548646495558, 2.2859918580651657],\n",
       "    [8.755848381073122, 1.8465613535044343, 0.06631685806516507],\n",
       "    [0.14751338107312514, 4.317493646495566, 2.1533581419348353],\n",
       "    [8.755848381073122, 4.317493646495566, 0.06631685806516507],\n",
       "    [0.14751338107312514, 1.8465613535044343, 2.1533581419348353],\n",
       "    [8.46082161892687, 10.481548646495558, 4.373033141934835],\n",
       "    [17.06915661892688, 8.010616353504442, 2.2859918580651657],\n",
       "    [3.6146768795759403, 7.804240504338644, 4.3102137463655055],\n",
       "    [1.265534608140539, 11.053517715172537, 0.48775624919184174],\n",
       "    [13.601993120424074, 1.6401855043386444, 0.12913625363449732],\n",
       "    [4.993658120424058, 4.5238694956613505, 2.0905387463655005],\n",
       "    [13.601993120424074, 4.5238694956613505, 0.12913625363449732],\n",
       "    [4.993658120424058, 1.6401855043386444, 2.0905387463655005],\n",
       "    [3.6146768795759403, 10.687924495661358, 4.3102137463655055],\n",
       "    [12.223011879575926, 7.804240504338644, 2.348811253634495],\n",
       "    [6.375115374437303, 9.2460825, 4.370492373904069],\n",
       "    [14.983450374437309, 9.2460825, 2.288532626095931],\n",
       "    [10.841554625562692, 3.0820275, 0.0688576260959307],\n",
       "    [7.726423413372956, 9.2460825, 2.3856421506985717],\n",
       "    [9.873869608140536, 7.438647284827465, 1.731918750808157]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [17.21667, 12.32811, 4.43935],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.1201,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98356.xml target='_blank' >JVASP-98356</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.265,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 76,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1019539',\n",
       "  'search': '-B-Ba-O-S'},\n",
       " {'jid': 'JVASP-15734',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'TiSi',\n",
       "  'formation_energy_peratom': -0.69215,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.6510485181779155, -0.0, 0.0],\n",
       "    [-0.0, 5.02532861522514, 0.0],\n",
       "    [0.0, 0.0, 6.5742471129826745]],\n",
       "   'coords': [[0.9127625, 1.866995962355483, 4.443885267055395],\n",
       "    [2.7382875, 3.1583340376445186, 2.1303647329446043],\n",
       "    [2.7382875, 4.379660962355482, 5.417489732944605],\n",
       "    [0.9127625, 0.6456690376445177, 1.1567602670553958],\n",
       "    [0.9127625, 4.2855383506007865, 3.5841637584872594],\n",
       "    [2.7382875, 0.7397916493992135, 2.9900862415127407],\n",
       "    [2.7382875, 1.772873350600786, 6.277211241512741],\n",
       "    [0.9127625, 3.2524566493992135, 0.29703875848725964]],\n",
       "   'elements': ['Ti', 'Ti', 'Ti', 'Ti', 'Si', 'Si', 'Si', 'Si'],\n",
       "   'abc': [3.65105, 5.02533, 6.57425],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[258.3, 74.9, 107.1, -0.0, -0.0, 0.0],\n",
       "   [74.9, 290.5, 78.9, -0.0, 0.0, -0.0],\n",
       "   [107.1, 78.9, 209.6, 0.0, -0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 84.1, 0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 87.8, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 0.0, 140.3]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -5.32484,\n",
       "  'epsx': 116.0248,\n",
       "  'epsy': 96.9203,\n",
       "  'epsz': 126.0123,\n",
       "  'mepsx': 119.4831,\n",
       "  'mepsy': 117.0536,\n",
       "  'mepsz': 135.2965,\n",
       "  'modes': [-0.05,\n",
       "   0.03,\n",
       "   0.05,\n",
       "   159.75,\n",
       "   171.94,\n",
       "   184.07,\n",
       "   200.35,\n",
       "   231.38,\n",
       "   232.23,\n",
       "   235.31,\n",
       "   246.8,\n",
       "   255.75,\n",
       "   285.38,\n",
       "   323.94,\n",
       "   328.59,\n",
       "   331.3,\n",
       "   335.46,\n",
       "   358.52,\n",
       "   363.12,\n",
       "   381.36,\n",
       "   398.45,\n",
       "   401.59,\n",
       "   414.13,\n",
       "   435.79],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 11.885,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '168416,652414,43494',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -35.72,\n",
       "  'p-Seebeck': -31.526666666666667,\n",
       "  'n-powerfact': 1298.7333333333333,\n",
       "  'p-powerfact': 1045.5266666666666,\n",
       "  'ncond': 774656.29,\n",
       "  'pcond': 754792.4133333334,\n",
       "  'nkappa': 1610660466666666.8,\n",
       "  'pkappa': 1609968633333333.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 0.011834414938999316,\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Ti',\n",
       "    'c',\n",
       "    '6.459',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-6.032',\n",
       "    '1.666',\n",
       "    '-0.0',\n",
       "    '1.666',\n",
       "    '-0.428'],\n",
       "   ['Si',\n",
       "    'c',\n",
       "    '2.378',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.181',\n",
       "    '-11.885',\n",
       "    '0.0',\n",
       "    '-11.885',\n",
       "    '-2.559']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15734.xml target='_blank' >JVASP-15734</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.182,\n",
       "  'poisson': 0.23,\n",
       "  'raw_files': ['FD-ELAST,JVASP-15734.zip,https://ndownloader.figshare.com/files/22988762',\n",
       "   'OPT-LOPTICS,JVASP-15734.zip,https://ndownloader.figshare.com/files/24247259',\n",
       "   'OPT-Bandst,JVASP-15734.zip,https://ndownloader.figshare.com/files/23814881',\n",
       "   'TBMBJ,JVASP-15734.zip,https://ndownloader.figshare.com/files/23609363',\n",
       "   'DFT-SCF,JVASP-15734.zip,https://ndownloader.figshare.com/files/23261813'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 142.24,\n",
       "  'shear_modulus_gv': 95.61,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-7092',\n",
       "  'search': '-Si-Ti'},\n",
       " {'jid': 'JVASP-38326',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RbCdO3',\n",
       "  'formation_energy_peratom': -0.49434,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.3672292355104965, -0.0, 0.0],\n",
       "    [0.0, 4.3672292355104965, -0.0],\n",
       "    [-0.0, -0.0, 4.3672292355104965]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.183615, 2.183615, 2.183615],\n",
       "    [2.183615, 2.183615, 0.0],\n",
       "    [2.183615, 0.0, 2.183615],\n",
       "    [0.0, 2.183615, 2.183615]],\n",
       "   'elements': ['Rb', 'Cd', 'O', 'O', 'O'],\n",
       "   'abc': [4.36723, 4.36723, 4.36723],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.392,\n",
       "  'spillage': 0.132,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 0.2643,\n",
       "  'maxdiff_bz': 0.2653,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -1.66437,\n",
       "  'epsx': 98.9342,\n",
       "  'epsy': 98.9342,\n",
       "  'epsz': 98.9342,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.003,\n",
       "  'max_efg': 96.156,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -1.79,\n",
       "  'p-Seebeck': -1.87,\n",
       "  'n-powerfact': 6.099999999999999,\n",
       "  'p-powerfact': 6.7,\n",
       "  'ncond': 1913124.2,\n",
       "  'pcond': 1912204.7,\n",
       "  'nkappa': 2698698300000000.0,\n",
       "  'pkappa': 2700329000000000.0,\n",
       "  'ehull': 0.5756,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0'],\n",
       "   ['Cd',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-48.078',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-48.078',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '96.156']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38326.xml target='_blank' >JVASP-38326</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.902,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38326.zip,https://ndownloader.figshare.com/files/24296948',\n",
       "   'OPT-Bandst,JVASP-38326.zip,https://ndownloader.figshare.com/files/23884868',\n",
       "   'DFT-SCF,JVASP-38326.zip,https://ndownloader.figshare.com/files/23361704'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-975380',\n",
       "  'search': '-Cd-O-Rb'},\n",
       " {'jid': 'JVASP-37208',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'SiPdO3',\n",
       "  'formation_energy_peratom': -1.3133,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.592309811864188, -0.0, 0.0],\n",
       "    [0.0, 3.592309811864188, 0.0],\n",
       "    [-0.0, -0.0, 3.592309811864188]],\n",
       "   'coords': [[1.796155, 1.796155, 1.796155],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.796155, 1.796155, 0.0],\n",
       "    [1.796155, 0.0, 1.796155],\n",
       "    [0.0, 1.796155, 1.796155]],\n",
       "   'elements': ['Si', 'Pd', 'O', 'O', 'O'],\n",
       "   'abc': [3.59231, 3.59231, 3.59231],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.954,\n",
       "  'spillage': 1.016,\n",
       "  'elastic_tensor': [[258.1, 229.3, 229.3, -0.0, 0.0, 0.0],\n",
       "   [229.3, 258.1, 229.3, -0.0, -0.0, -0.0],\n",
       "   [229.3, 229.3, 258.1, 0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 75.2, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 75.2, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 0.0, 75.2]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 0.8569,\n",
       "  'maxdiff_bz': 0.8517,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.51495,\n",
       "  'epsx': 173.4476,\n",
       "  'epsy': 173.4476,\n",
       "  'epsz': 173.4476,\n",
       "  'mepsx': 286.0853,\n",
       "  'mepsy': 286.0851,\n",
       "  'mepsz': 286.0858,\n",
       "  'modes': [-0.01, -0.01, -0.01, 192.15, 280.17, 373.1, 732.12],\n",
       "  'magmom_outcar': 1.882,\n",
       "  'max_efg': 63.357,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -1.27,\n",
       "  'p-Seebeck': -1.03,\n",
       "  'n-powerfact': 3.44,\n",
       "  'p-powerfact': 2.28,\n",
       "  'ncond': 2136917.2,\n",
       "  'pcond': 2136099.2,\n",
       "  'nkappa': 3303050899999999.5,\n",
       "  'pkappa': 3305404500000000.0,\n",
       "  'ehull': 0.6642,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Si',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['Pd',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-31.679',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-31.679',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '63.357']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37208.xml target='_blank' >JVASP-37208</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.537,\n",
       "  'poisson': 0.42,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37208.zip,https://ndownloader.figshare.com/files/23071367',\n",
       "   'OPT-LOPTICS,JVASP-37208.zip,https://ndownloader.figshare.com/files/24292457',\n",
       "   'OPT-Bandst,JVASP-37208.zip,https://ndownloader.figshare.com/files/23907704',\n",
       "   'TBMBJ,JVASP-37208.zip,https://ndownloader.figshare.com/files/23642012',\n",
       "   'DFT-SCF,JVASP-37208.zip,https://ndownloader.figshare.com/files/23350490'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 238.9,\n",
       "  'shear_modulus_gv': 50.88,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-978490',\n",
       "  'search': '-O-Pd-Si'},\n",
       " {'jid': 'JVASP-98176',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'LaAu',\n",
       "  'formation_energy_peratom': -0.94954,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-3.9881467854177446, -0.0, 0.0],\n",
       "    [-0.0, -0.0, -4.841414311189038],\n",
       "    [1.9940733927088723, -5.755817590983586, 0.0]],\n",
       "   'coords': [[-1.9940786501545504, -4.201926511755013, -3.6310575],\n",
       "    [-1.3498454505369074e-06, -1.5538934882449869, -1.2103525],\n",
       "    [-1.994075880785304, -1.0368834092161572, -3.6310575],\n",
       "    [-4.11921469585853e-06, -4.718936590783843, -1.2103525]],\n",
       "   'elements': ['La', 'La', 'Au', 'Au'],\n",
       "   'abc': [3.98815, 4.84141, 6.091451],\n",
       "   'angles': [90.0, 109.1083, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.49026,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98176.xml target='_blank' >JVASP-98176</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 10.037,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1002136',\n",
       "  'search': '-Au-La'},\n",
       " {'jid': 'JVASP-48167',\n",
       "  'spg_number': '65',\n",
       "  'spg_symbol': 'Cmmm',\n",
       "  'formula': 'Li2VO2F',\n",
       "  'formation_energy_peratom': -2.58339,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.46789719e-08, -4.113657963387265, 0.0],\n",
       "    [0.0, 0.0, -3.892836831981632],\n",
       "    [6.494678128567639, -2.056828006087536, 0.0]],\n",
       "   'coords': [[6.455427687964979, -2.0568299999981607, 0.0],\n",
       "    [2.204149975155026, -2.056834113661844, 0.0],\n",
       "    [4.329788831559979, -4.11366205682998, 0.0],\n",
       "    [4.329788831559979, -2.0568320568299803, -1.94642],\n",
       "    [0.02818143594118677, -2.0568300000014275, -1.94642],\n",
       "    [2.1367097324988347, -4.1136579431685645, -1.94642],\n",
       "    [6.3843219048052156, -4.1136641136656324, 0.0],\n",
       "    [0.12830449217941536, -4.113662056838581, -1.94642],\n",
       "    [2.2752557583147888, -4.113659999994373, 0.0],\n",
       "    [2.0365931709405887, -2.056827943161435, -1.94642],\n",
       "    [4.329788831559979, -2.0568320568299803, 0.0],\n",
       "    [4.329788831559979, -4.11366205682998, -1.94642]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.11366, 3.89284, 6.812593],\n",
       "   'angles': [90.0, 72.4273, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.997,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[264.8, 62.6, 98.7, 0.0, -0.0, -0.0],\n",
       "   [62.6, 145.2, 72.2, 0.0, -0.0, -0.0],\n",
       "   [98.7, 72.2, 407.3, -0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, 67.5, -0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, -0.0, 85.8, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 0.0, 110.9]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -4.89473,\n",
       "  'epsx': 28.2653,\n",
       "  'epsy': 68.8629,\n",
       "  'epsz': 37.0704,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.54,\n",
       "   -0.18,\n",
       "   -0.12,\n",
       "   92.11,\n",
       "   103.67,\n",
       "   120.36,\n",
       "   123.43,\n",
       "   131.01,\n",
       "   133.55,\n",
       "   144.73,\n",
       "   178.18,\n",
       "   185.45,\n",
       "   197.15,\n",
       "   198.81,\n",
       "   202.95,\n",
       "   211.41,\n",
       "   214.81,\n",
       "   229.42,\n",
       "   235.94,\n",
       "   237.39,\n",
       "   238.94,\n",
       "   240.38,\n",
       "   241.49,\n",
       "   261.02,\n",
       "   262.1,\n",
       "   267.49,\n",
       "   277.06,\n",
       "   282.4,\n",
       "   315.05,\n",
       "   318.68,\n",
       "   319.75,\n",
       "   334.43,\n",
       "   339.9,\n",
       "   354.51,\n",
       "   357.11,\n",
       "   357.7,\n",
       "   363.92,\n",
       "   364.18,\n",
       "   364.67,\n",
       "   373.2,\n",
       "   374.87,\n",
       "   383.08,\n",
       "   385.02,\n",
       "   389.71,\n",
       "   390.24,\n",
       "   391.08,\n",
       "   395.88,\n",
       "   405.47,\n",
       "   407.22,\n",
       "   408.76,\n",
       "   409.74,\n",
       "   421.37,\n",
       "   423.53,\n",
       "   435.13,\n",
       "   445.82,\n",
       "   452.21,\n",
       "   470.65,\n",
       "   483.12,\n",
       "   489.18,\n",
       "   491.63,\n",
       "   491.68,\n",
       "   493.11,\n",
       "   497.72,\n",
       "   507.43,\n",
       "   528.6,\n",
       "   531.77,\n",
       "   541.11,\n",
       "   544.76,\n",
       "   559.71,\n",
       "   561.02,\n",
       "   563.03,\n",
       "   564.12],\n",
       "  'magmom_outcar': 3.661,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 56.38666666666666,\n",
       "  'p-Seebeck': 57.116666666666674,\n",
       "  'n-powerfact': 414.3633333333333,\n",
       "  'p-powerfact': 439.1833333333334,\n",
       "  'ncond': 1333871.8666666667,\n",
       "  'pcond': 1329436.1533333333,\n",
       "  'nkappa': 1805031418666666.8,\n",
       "  'pkappa': 1801591484000000.0,\n",
       "  'ehull': 0.1505,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48167.xml target='_blank' >JVASP-48167</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '65',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.698,\n",
       "  'poisson': 0.23,\n",
       "  'raw_files': ['FD-ELAST,JVASP-48167.zip,https://ndownloader.figshare.com/files/23076485',\n",
       "   'OPT-LOPTICS,JVASP-48167.zip,https://ndownloader.figshare.com/files/24826139',\n",
       "   'OPT-Bandst,JVASP-48167.zip,https://ndownloader.figshare.com/files/23941805',\n",
       "   'DFT-SCF,JVASP-48167.zip,https://ndownloader.figshare.com/files/23430605'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 142.7,\n",
       "  'shear_modulus_gv': 91.76,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763432',\n",
       "  'search': '-F-Li-O-V'},\n",
       " {'jid': 'JVASP-38310',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RbInO3',\n",
       "  'formation_energy_peratom': -1.03273,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.315026754603769, -0.0, -0.0],\n",
       "    [0.0, 4.315026754603769, 0.0],\n",
       "    [-0.0, 0.0, 4.315026754603769]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.157515, 2.157515, 2.157515],\n",
       "    [2.157515, 2.157515, 0.0],\n",
       "    [2.157515, 0.0, 2.157515],\n",
       "    [0.0, 2.157515, 2.157515]],\n",
       "   'elements': ['Rb', 'In', 'O', 'O', 'O'],\n",
       "   'abc': [4.31503, 4.31503, 4.31503],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 0.298,\n",
       "  'elastic_tensor': [[147.4, 41.4, 41.4, -0.0, 0.0, 0.0],\n",
       "   [41.4, 147.4, 41.4, 0.0, -0.0, 0.0],\n",
       "   [41.4, 41.4, 147.4, -0.0, -0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 20.1, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 20.1, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 0.0, 20.1]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 0.8052,\n",
       "  'maxdiff_bz': 0.8049,\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -2.5778,\n",
       "  'epsx': 88.4517,\n",
       "  'epsy': 88.4517,\n",
       "  'epsz': 88.4517,\n",
       "  'mepsx': 140.5082,\n",
       "  'mepsy': 140.4959,\n",
       "  'mepsz': 140.4087,\n",
       "  'modes': [-0.03, -0.03, -0.03, 111.33, 151.65, 177.34, 521.1],\n",
       "  'magmom_outcar': 1.6509999999999998,\n",
       "  'max_efg': 56.4,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 3.06,\n",
       "  'p-Seebeck': 2.58,\n",
       "  'n-powerfact': 11.479999999999999,\n",
       "  'p-powerfact': 8.2,\n",
       "  'ncond': 1227348.7,\n",
       "  'pcond': 1227986.8,\n",
       "  'nkappa': 1567951000000000.0,\n",
       "  'pkappa': 1570129600000000.0,\n",
       "  'ehull': 0.3884,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['In',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-28.2',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-28.2',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '56.4']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38310.xml target='_blank' >JVASP-38310</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.132,\n",
       "  'poisson': 0.33,\n",
       "  'raw_files': ['FD-ELAST,JVASP-38310.zip,https://ndownloader.figshare.com/files/23075303',\n",
       "   'OPT-LOPTICS,JVASP-38310.zip,https://ndownloader.figshare.com/files/24296804',\n",
       "   'OPT-Bandst,JVASP-38310.zip,https://ndownloader.figshare.com/files/23884754',\n",
       "   'TBMBJ,JVASP-38310.zip,https://ndownloader.figshare.com/files/23663648',\n",
       "   'DFT-SCF,JVASP-38310.zip,https://ndownloader.figshare.com/files/23361569'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 76.73,\n",
       "  'shear_modulus_gv': 33.26,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-975299',\n",
       "  'search': '-In-O-Rb'},\n",
       " {'jid': 'JVASP-64726',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MgZr',\n",
       "  'formation_energy_peratom': 0.75237,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.051452080472751, 5.051452080472751],\n",
       "    [5.051452080472751, 0.0, 5.051452080472751],\n",
       "    [5.051452080472751, 5.051452080472751, -0.0]],\n",
       "   'coords': [[6.317938787979536, 3.7849561605705127, 3.7849561605705127],\n",
       "    [6.317938787979536, 6.317938787979536, 6.317938787979536],\n",
       "    [3.7849561605705127, 6.317938787979536, 3.7849561605705127],\n",
       "    [3.7849561605705127, 3.7849561605705127, 6.317938787979536],\n",
       "    [2.525725, 2.525725, 2.525725],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'Zr'],\n",
       "   'abc': [7.143829, 7.143829, 7.143829],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.20102,\n",
       "  'epsx': 194.7605,\n",
       "  'epsy': 194.7605,\n",
       "  'epsz': 194.7605,\n",
       "  'mepsx': 376.9083,\n",
       "  'mepsy': 373.087,\n",
       "  'mepsz': 375.5083,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8028,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64726.xml target='_blank' >JVASP-64726</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.282,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64726.zip,https://ndownloader.figshare.com/files/24863123',\n",
       "   'OPT-Bandst,JVASP-64726.zip,https://ndownloader.figshare.com/files/23974862',\n",
       "   'TBMBJ,JVASP-64726.zip,https://ndownloader.figshare.com/files/23686670',\n",
       "   'DFT-SCF,JVASP-64726.zip,https://ndownloader.figshare.com/files/23488547'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ca5609a8710ba652',\n",
       "  'search': '-Ba-Mg-Zr'},\n",
       " {'jid': 'JVASP-98802',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'K2CrSO7',\n",
       "  'formation_energy_peratom': -1.94241,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.343,\n",
       "  'atoms': {'lattice_mat': [[7.300568375874608, 0.0, 0.0],\n",
       "    [0.0, 7.334285167027527, 0.14934898499726],\n",
       "    [0.0, 0.2655816278739002, 12.640072308124521]],\n",
       "   'coords': [[0.9392607370006523, 1.0137346790907034, 1.893726362992348],\n",
       "    [2.4203598405746374, 6.331024650341074, 4.6328130634171885],\n",
       "    [4.589545737000667, 2.7862003209092943, 4.500983637007636],\n",
       "    [1.2299251594253682, 2.7966696503410704, 10.878173063417172],\n",
       "    [4.880210159425375, 1.2688453496589283, 8.156606936582827],\n",
       "    [6.070644840574625, 4.803200349658927, 1.9112469365828122],\n",
       "    [6.361309262999333, 6.586135320909304, 10.895693637007632],\n",
       "    [2.7110242629993473, 4.813669679090696, 8.288436362992368],\n",
       "    [1.2104989777561121, 2.69212479564072, 5.197154035767955],\n",
       "    [6.090071022243872, 4.907745204359281, 7.59226596423205],\n",
       "    [4.860783977756128, 1.107810204359279, 1.1975559642320481],\n",
       "    [2.439786022243885, 6.492059795640719, 11.59186403576795],\n",
       "    [5.022998802878221, 3.036282410544256, 11.272237028106602],\n",
       "    [1.3727138028782189, 1.0292325894557426, 7.762542971893398],\n",
       "    [5.927856197121779, 6.570637410544262, 5.026877028106613],\n",
       "    [2.277571197121776, 4.563587589455738, 1.5171829718933858],\n",
       "    [1.4633016923988869, 0.33934193145197, 11.999036235670168],\n",
       "    [5.837268307601113, -0.07376193145196909, 0.641033764329842],\n",
       "    [6.771018274008615, 5.834104422048405, 6.188191078260606],\n",
       "    [0.3296998961940134, 0.5391354902228238, 8.657121311533615],\n",
       "    [7.297036397581977, 3.2993087771088603, 4.317517454561424],\n",
       "    [2.160909206020144, 7.313086988955477, 7.25944131483689],\n",
       "    [1.5400967248062474, 5.469532247211183, 10.702188139945578],\n",
       "    [1.4238707452062374, 5.59237380546439, 2.1255213443745946],\n",
       "    [0.003533602418015814, 4.300561222891136, 8.471902545438576],\n",
       "    [4.179836725991385, 2.2997494220484125, 12.433551078260615],\n",
       "    [3.6467513975819843, 0.5006262228911403, 2.077192545438577],\n",
       "    [5.811194206020139, 4.086718011044523, 11.92468868516311],\n",
       "    [5.876699254793758, 2.007496194535613, 10.663898655625387],\n",
       "    [2.1101882751937575, 1.6695972472111704, 4.30747813994557],\n",
       "    [3.979984896194014, 3.5263795097771764, 10.377658688466385],\n",
       "    [1.4893757939798558, 3.5131519889554848, 0.8647313148368906],\n",
       "    [0.5295517259914025, 1.7657655779515904, 6.601228921739385],\n",
       "    [3.653818602418022, 7.099243777108864, 10.712227454561424],\n",
       "    [5.1135866923988855, 3.726173068548034, 7.035743764329832],\n",
       "    [6.970870103805986, 7.060734509777182, 4.132298688466393],\n",
       "    [2.2264142547937564, 2.0580188054643895, 8.370881344374613],\n",
       "    [2.186983307601113, 3.873696931451974, 5.753676235670153],\n",
       "    [5.074155745206242, 5.541851194535612, 4.418538655625417],\n",
       "    [3.1207332740085953, 5.300120577951596, 0.35586892173938756],\n",
       "    [3.3205851038059837, 4.073490490222818, 2.4117613115336107],\n",
       "    [5.760473275193751, 2.130337752788832, 2.0872318600544246],\n",
       "    [5.13966079397986, 0.2867830110445196, 5.529978685163118],\n",
       "    [5.190381724806248, 5.9302727527888175, 8.481941860054421]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.30057, 7.33581, 12.64286],\n",
       "   'angles': [87.6298, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.56674,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '417522',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98802.xml target='_blank' >JVASP-98802</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.693,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 44,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-565687',\n",
       "  'search': '-Cr-K-O-S'},\n",
       " {'jid': 'JVASP-50761',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'LiSi2BiO6',\n",
       "  'formation_energy_peratom': -2.47345,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.766,\n",
       "  'atoms': {'lattice_mat': [[5.031878044856241,\n",
       "     4.610769165760248,\n",
       "     0.1363448844020091],\n",
       "    [-5.031878044856241, 4.610769165760248, -0.1363448844020091],\n",
       "    [-1.5397622299127651, 0.0, 5.044087936532469]],\n",
       "   'coords': [[-1.15482, 0.8178622255092616, 3.7830674999999996],\n",
       "    [-0.3849399999999996, 8.403677774490733, 1.2610225],\n",
       "    [-3.3096986284478542, 3.7555199519353737, 3.603577471814368],\n",
       "    [-2.539818628447852, 5.466020048064625, 1.0815324718143666],\n",
       "    [1.0000586284478543, 3.7555199519353737, 3.9625575281856316],\n",
       "    [1.769938628447852, 5.4660200480646255, 1.4405125281856317],\n",
       "    [-1.15482, 6.662044662383619, 3.7830675],\n",
       "    [-0.3849400000000001, 2.559495337616383, 1.2610225],\n",
       "    [1.149785943296771, 6.876212863638031, 0.9454163310962937],\n",
       "    [0.8296798409235192, 4.822803049072655, 2.6631330229186823],\n",
       "    [0.37990594329677074, 2.345327136361974, 3.467461331096292],\n",
       "    [1.5995598409235228, 4.3987369509273435, 0.14108802291868067],\n",
       "    [-3.1393198409235192, 4.822803049072654, 4.903001977081317],\n",
       "    [-4.1073047383290735, 5.480449947628867, 0.6141795137474425],\n",
       "    [-2.3694398409235227, 4.3987369509273435, 2.3809569770813193],\n",
       "    [-2.6895459432967708, 2.345327136361974, 4.098673668903707],\n",
       "    [2.567544738329075, 3.741090052371131, 4.429910486252555],\n",
       "    [-4.877184738329075, 3.741090052371131, 3.136224513747444],\n",
       "    [-1.919665943296771, 6.876212863638031, 1.5766286689037066],\n",
       "    [3.3374247383290725, 5.480449947628867, 1.907865486252558]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.826244, 6.826244, 5.27387],\n",
       "   'angles': [78.6903, 101.3097, 95.0222],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [4.63, 7.75, 1.91], 'n': [3.48, 0.98, 2.06]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -5.4443,\n",
       "  'epsx': 3.7389,\n",
       "  'epsy': 3.7376,\n",
       "  'epsz': 4.0,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -237.97333333333336,\n",
       "  'p-Seebeck': 362.54333333333335,\n",
       "  'n-powerfact': 1131.2433333333333,\n",
       "  'p-powerfact': 657.4733333333334,\n",
       "  'ncond': 21391.98,\n",
       "  'pcond': 4818.9366666666665,\n",
       "  'nkappa': 88562649333333.33,\n",
       "  'pkappa': 38975554666666.664,\n",
       "  'ehull': 0.0176,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50761.xml target='_blank' >JVASP-50761</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.18,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-50761.zip,https://ndownloader.figshare.com/files/24825389',\n",
       "   'OPT-Bandst,JVASP-50761.zip,https://ndownloader.figshare.com/files/23946632',\n",
       "   'DFT-SCF,JVASP-50761.zip,https://ndownloader.figshare.com/files/23422598'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-759680',\n",
       "  'search': '-Bi-Li-O-Si'},\n",
       " {'jid': 'JVASP-86443',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'Cu3P2O8',\n",
       "  'formation_energy_peratom': -1.53855,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.003,\n",
       "  'atoms': {'lattice_mat': [[4.861738959465748,\n",
       "     0.0100255147203364,\n",
       "     0.2719451630590567],\n",
       "    [1.8590988604445065, 4.804860094813689, 1.6327252762113564],\n",
       "    [0.0095377737363627, 0.0121012305576952, 6.2400445652477785]],\n",
       "   'coords': [[4.989516177696573, 3.756384840109144, 5.720061929645022],\n",
       "    [1.7408638223034252, 1.0706051598908544, 2.4246580703549756],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.329757749817662, 3.151790844550937, 2.6193997788611973],\n",
       "    [2.400622250182343, 1.675199155449063, 5.525320221138803],\n",
       "    [4.625111097827842, 4.122040687449572, 3.820074658748007],\n",
       "    [2.105268902172159, 0.7049493125504273, 4.324645341251995],\n",
       "    [5.2086031869870215, 3.7532397860283777, 7.676530665474691],\n",
       "    [1.521776813012979, 1.0737502139716224, 0.4681893345253108],\n",
       "    [3.895398101145896, 1.660544327348907, 5.932340525748403],\n",
       "    [4.760181734414978, 1.7312221748848133, 2.955484048163657],\n",
       "    [1.9701982655850216, 3.0957678251151863, 5.189235951836348],\n",
       "    [2.834981898854106, 3.166445672651093, 2.212379474251599]],\n",
       "   'elements': ['Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.86935, 5.404511, 6.240059],\n",
       "   'angles': [72.2807, 86.7106, 68.7673],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.985,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[152.5, 52.4, 65.0, -21.7, -11.2, 29.1],\n",
       "   [52.4, 105.6, 53.5, -31.0, 14.8, 10.3],\n",
       "   [65.0, 53.5, 176.4, -8.4, 32.4, 21.6],\n",
       "   [-21.7, -31.0, -8.4, 66.3, 7.0, -13.4],\n",
       "   [-11.2, 14.8, 32.4, 7.0, 44.9, -6.5],\n",
       "   [29.1, 10.3, 21.6, -13.4, -6.5, 41.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.99207,\n",
       "  'epsx': 43.2458,\n",
       "  'epsy': 36.7358,\n",
       "  'epsz': 32.9505,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.951,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '68810,68811,1143',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86443.xml target='_blank' >JVASP-86443</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 4.342,\n",
       "  'poisson': 0.26,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86443.zip,https://ndownloader.figshare.com/files/25253999',\n",
       "   'OPT-Bandst,JVASP-86443.zip,https://ndownloader.figshare.com/files/24008477',\n",
       "   'DFT-SCF,JVASP-86443.zip,https://ndownloader.figshare.com/files/23567471'],\n",
       "  'nat': 13,\n",
       "  'bulk_modulus_kv': 86.26,\n",
       "  'shear_modulus_gv': 48.09,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-4093',\n",
       "  'search': '-Cu-O-P'},\n",
       " {'jid': 'JVASP-88712',\n",
       "  'spg_number': '55',\n",
       "  'spg_symbol': 'Pbam',\n",
       "  'formula': 'SeO2',\n",
       "  'formation_energy_peratom': -0.67244,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.234,\n",
       "  'atoms': {'lattice_mat': [[5.253891640776732, 0.0, 0.0],\n",
       "    [0.0, 8.526612385112943, -0.0],\n",
       "    [0.0, -0.0, 8.612939777220236]],\n",
       "   'coords': [[0.0, 5.054082846501374, 2.5512809621719557],\n",
       "    [0.0, 0.7907778465014312, 1.7551890378280435],\n",
       "    [2.626945, 6.3330716181107825, 1.6747304989743659],\n",
       "    [0.0, 3.4725271534986293, 6.061659037828051],\n",
       "    [0.0, 7.735832153498626, 6.8577509621719495],\n",
       "    [2.626945, 2.0697666181107843, 2.631739501025634],\n",
       "    [2.626945, 2.1935383818892213, 6.9382095010256295],\n",
       "    [2.626945, 6.456843381889219, 5.981200498974371],\n",
       "    [3.937141174236521, 3.4359488547716435, 7.34043255119551],\n",
       "    [1.3167488257634794, 0.8273561452283563, 3.033962551195507],\n",
       "    [2.626945, 1.9363856616910051, 0.9866991169731372],\n",
       "    [0.0, 3.435471408096315, 2.8892286326560135],\n",
       "    [2.626945, 6.590224338308994, 7.626240883026871],\n",
       "    [3.937141174236521, 0.8273561452283563, 3.033962551195507],\n",
       "    [2.626945, 2.326919338308992, 5.293169116973129],\n",
       "    [2.626945, 6.1996906616910055, 3.3197708830268606],\n",
       "    [0.0, 5.091138591903683, 5.723711367343985],\n",
       "    [0.0, 0.8278335919036822, 7.195698632656015],\n",
       "    [1.3167488257634794, 5.090661145228361, 1.2725074488044925],\n",
       "    [3.937141174236521, 7.699253854771639, 5.57897744880449],\n",
       "    [1.3167488257634794, 7.699253854771639, 5.57897744880449],\n",
       "    [3.937141174236521, 5.090661145228361, 1.2725074488044925],\n",
       "    [0.0, 7.698776408096316, 1.4172413673439879],\n",
       "    [1.3167488257634794, 3.4359488547716444, 7.34043255119551]],\n",
       "   'elements': ['Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.25389, 8.52661, 8.61294],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.42808,\n",
       "  'epsx': 4.6849,\n",
       "  'epsy': 4.0811,\n",
       "  'epsz': 4.2674,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '412234,59714',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0596,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '1D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88712.xml target='_blank' >JVASP-88712</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '55',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.82,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-638005',\n",
       "  'search': '-O-Se'},\n",
       " {'jid': 'JVASP-49837',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'Al2O3',\n",
       "  'formation_energy_peratom': -3.20783,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.737,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.39691339770191, 0.0022838310009608],\n",
       "    [8.286347688527082, 0.0, 0.0],\n",
       "    [0.0, -2.610613842351888, -4.825187106627282]],\n",
       "   'coords': [[7.929445328454765, 4.514661923312011, -1.1204423556864196],\n",
       "    [4.500079671545236, 3.209356923312012, -3.533037355686418],\n",
       "    [5.438135271677659, 2.2573409750470934, -1.1519216242437305],\n",
       "    [1.2949602716776611, 1.8342640249529079, -1.258393375756269],\n",
       "    [6.991389728322342, 0.9520359750470935, -3.5645166242437303],\n",
       "    [2.8482147283223394, 0.5289590249529077, -3.6709883757562696],\n",
       "    [3.786270328454762, -0.42305692331201084, -1.2898726443135795],\n",
       "    [0.35690467154523653, -1.7283619233120122, -3.7024676443135824],\n",
       "    [3.234811503587706, 2.1227065489165313, -4.313192494291409],\n",
       "    [3.9705442066869105, 3.1899006104875145, -1.5827573580951506],\n",
       "    [8.11371920668691, 0.9017043895124841, -0.8275576419048488],\n",
       "    [6.585661701040581, 3.412462314721013, -0.4749245312935471],\n",
       "    [1.7006882989594208, -0.6261623147210109, -4.347985468706454],\n",
       "    [2.4424867010405804, 0.6791426852789895, -1.935390468706453],\n",
       "    [4.315805793313089, -0.4036006104875157, -3.2401526419048485],\n",
       "    [5.051538496412294, 0.6635934510834683, -0.5097175057085924],\n",
       "    [5.84386329895942, 2.107157314721013, -2.887519531293546],\n",
       "    [7.377986503587707, -0.6417115489165311, -2.9223125057085917],\n",
       "    [0.1726307933130905, 1.8845956104875141, -3.9953523580951518],\n",
       "    [0.9083634964122943, 3.428011548916531, -1.9005974942914086]],\n",
       "   'elements': ['Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.39691, 8.28635, 5.486141],\n",
       "   'angles': [90.0, 118.4393, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[118.4, 92.8, 69.1, -0.0, 16.8, 0.0],\n",
       "   [92.8, 253.3, 111.0, 0.0, -8.9, -0.0],\n",
       "   [69.1, 111.0, 210.2, -0.0, 25.8, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 79.2, 0.0, 12.7],\n",
       "   [16.8, -8.9, 25.8, 0.0, 91.1, -0.0],\n",
       "   [0.0, -0.0, -0.0, 12.7, -0.0, 43.8]],\n",
       "  'effective_masses_300K': {'p': [2.02, 3.71, 6.48], 'n': [0.25, 0.53, 0.54]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -6.03156,\n",
       "  'epsx': 2.8915,\n",
       "  'epsy': 2.9359,\n",
       "  'epsz': 2.9981,\n",
       "  'mepsx': 2.4048,\n",
       "  'mepsy': 2.4342,\n",
       "  'mepsz': 2.4884,\n",
       "  'modes': [-0.05,\n",
       "   -0.03,\n",
       "   0.02,\n",
       "   111.99,\n",
       "   147.01,\n",
       "   164.88,\n",
       "   167.3,\n",
       "   177.55,\n",
       "   186.45,\n",
       "   232.81,\n",
       "   233.94,\n",
       "   252.86,\n",
       "   268.74,\n",
       "   275.34,\n",
       "   289.92,\n",
       "   298.83,\n",
       "   302.62,\n",
       "   305.79,\n",
       "   311.67,\n",
       "   324.36,\n",
       "   330.79,\n",
       "   351.69,\n",
       "   369.94,\n",
       "   381.63,\n",
       "   386.9,\n",
       "   416.64,\n",
       "   422.89,\n",
       "   429.53,\n",
       "   436.75,\n",
       "   453.98,\n",
       "   463.85,\n",
       "   511.64,\n",
       "   515.43,\n",
       "   528.36,\n",
       "   535.37,\n",
       "   538.66,\n",
       "   544.65,\n",
       "   562.27,\n",
       "   562.36,\n",
       "   598.01,\n",
       "   610.2,\n",
       "   613.48,\n",
       "   621.79,\n",
       "   641.18,\n",
       "   648.59,\n",
       "   662.26,\n",
       "   672.64,\n",
       "   677.65,\n",
       "   735.21,\n",
       "   751.11,\n",
       "   760.79,\n",
       "   761.94,\n",
       "   780.82,\n",
       "   809.7,\n",
       "   832.9,\n",
       "   836.1,\n",
       "   851.79,\n",
       "   862.69,\n",
       "   867.54,\n",
       "   914.31],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -101.51666666666667,\n",
       "  'p-Seebeck': 383.6066666666666,\n",
       "  'n-powerfact': 741.9733333333334,\n",
       "  'p-powerfact': 657.16,\n",
       "  'ncond': 75016.95666666667,\n",
       "  'pcond': 4446.89,\n",
       "  'nkappa': 137537043333333.33,\n",
       "  'pkappa': 41806013333333.34,\n",
       "  'ehull': 0.1055,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-49837.xml target='_blank' >JVASP-49837</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.139,\n",
       "  'poisson': 0.28,\n",
       "  'raw_files': ['FD-ELAST,JVASP-49837.zip,https://ndownloader.figshare.com/files/23069798',\n",
       "   'OPT-LOPTICS,JVASP-49837.zip,https://ndownloader.figshare.com/files/24826085',\n",
       "   'OPT-Bandst,JVASP-49837.zip,https://ndownloader.figshare.com/files/23947448',\n",
       "   'TBMBJ,JVASP-49837.zip,https://ndownloader.figshare.com/files/23670428',\n",
       "   'DFT-SCF,JVASP-49837.zip,https://ndownloader.figshare.com/files/23422547'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 125.3,\n",
       "  'shear_modulus_gv': 63.42,\n",
       "  'mbj_bandgap': 6.341,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-754531',\n",
       "  'search': '-Al-O'},\n",
       " {'jid': 'JVASP-48923',\n",
       "  'spg_number': '71',\n",
       "  'spg_symbol': 'Immm',\n",
       "  'formula': 'Li2MnO2F',\n",
       "  'formation_energy_peratom': -2.34448,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.079,\n",
       "  'atoms': {'lattice_mat': [[5.98083260348513,\n",
       "     2.304651816708236,\n",
       "     -0.1320226826463828],\n",
       "    [-5.98083260348513, 2.304651816708236, 0.1320226826463828],\n",
       "    [-3.837837420060764, 0.0, 4.074363723856417]],\n",
       "   'coords': [[-4.925939495775887, 2.3017601449344958, 3.0488933485316414],\n",
       "    [-3.0070194957758885, 2.307539855065506, 1.011713348531641],\n",
       "    [-0.8308205042241137, 2.301760144934496, 3.0626466514683592],\n",
       "    [1.0880994957758867, 2.307539855065506, 1.0254666514683606],\n",
       "    [-2.87838, -0.00028988050894432875, 3.0557700000000003],\n",
       "    [-0.95946, 0.0002898805089438678, 1.01859],\n",
       "    [-6.945349545075858, 2.306188843088396, 3.068333942906303],\n",
       "    [-5.026429545075865, 2.303111156911604, 1.0311539429063048],\n",
       "    [1.1885895450758575, 2.306188843088396, 3.043206057093698],\n",
       "    [3.107509545075862, 2.303111156911604, 1.0060260570936983],\n",
       "    [-2.87838, 2.3046267983754136, 3.0557700000000003],\n",
       "    [-0.95946, 2.3046732016245857, 1.01859]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [6.410863, 6.410863, 5.597269],\n",
       "   'angles': [49.1062, 130.8938, 137.8621],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [16.33, 0.59, 13.85],\n",
       "   'n': [9.97, 4.33, 8.48]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.62902,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.636,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -349.78999999999996,\n",
       "  'p-Seebeck': 322.92333333333335,\n",
       "  'n-powerfact': 1303.51,\n",
       "  'p-powerfact': 2009.0266666666666,\n",
       "  'ncond': 11918.87,\n",
       "  'pcond': 15797.596666666666,\n",
       "  'nkappa': 112122505666666.69,\n",
       "  'pkappa': 133352070999999.95,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48923.xml target='_blank' >JVASP-48923</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '71',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.618,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-48923.zip,https://ndownloader.figshare.com/files/23420666'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-765073',\n",
       "  'search': '-F-Li-Mn-O'},\n",
       " {'jid': 'JVASP-91565',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'CaO',\n",
       "  'formation_energy_peratom': -3.2614,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.645,\n",
       "  'atoms': {'lattice_mat': [[-2.402138923352119, -2.4021071167854693, -0.0],\n",
       "    [-2.402138923352119, 2.4021071167854693, 0.0],\n",
       "    [0.0, 0.0, -9.67981395518499]],\n",
       "   'coords': [[-2.4021400000000006, -1.2010283176882293, -3.6299704711692278],\n",
       "    [-2.4021400000000006, 1.2010283176882295, -6.049839528830777],\n",
       "    [-2.4021399999999997, -1.2010816823117694, -8.469875471169223],\n",
       "    [-2.40214, 1.20108168231177, -1.209934528830772],\n",
       "    [-2.40214, -1.20086800218745, -1.2099434130848539],\n",
       "    [-2.40214, 1.20086800218745, -8.469866586915147],\n",
       "    [-2.4021399999999997, -1.2012419978125501, -6.0498484130848516],\n",
       "    [-2.4021399999999997, 1.2012419978125501, -3.6299615869151456]],\n",
       "   'elements': ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [3.397118, 3.397118, 9.67981],\n",
       "   'angles': [90.0, 90.0, 89.9993],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[220.6, 68.5, 56.4, 0.0, -0.0, 0.0],\n",
       "   [68.5, 220.6, 56.4, 0.0, -0.0, 0.0],\n",
       "   [56.4, 56.4, 215.7, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 86.6, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 75.1, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 75.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -4.57567,\n",
       "  'epsx': 3.826,\n",
       "  'epsy': 3.8259,\n",
       "  'epsz': 3.8178,\n",
       "  'mepsx': 3.1093,\n",
       "  'mepsy': 3.1093,\n",
       "  'mepsz': 3.095,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0117,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91565.xml target='_blank' >JVASP-91565</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 3.334,\n",
       "  'poisson': 0.22,\n",
       "  'raw_files': [],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 113.28,\n",
       "  'shear_modulus_gv': 79.07,\n",
       "  'mbj_bandgap': 5.215,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079707',\n",
       "  'search': '-Ca-O'},\n",
       " {'jid': 'JVASP-91940',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'CeFeSb2',\n",
       "  'formation_energy_peratom': -0.52886,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.357000562080041, -0.0, -0.0],\n",
       "    [-0.0, 4.357000562080041, 0.0],\n",
       "    [-0.0, 0.0, 9.543067238909538]],\n",
       "   'coords': [[3.2677500000000004, 3.2677500000000004, 6.988691168804833],\n",
       "    [1.08925, 1.08925, 2.554378831195169],\n",
       "    [1.08925, 3.2677500000000004, 4.771535],\n",
       "    [3.2677500000000004, 1.08925, 4.771535],\n",
       "    [1.08925, 3.2677500000000004, 0.0],\n",
       "    [3.2677500000000004, 1.08925, 0.0],\n",
       "    [3.2677500000000004, 3.2677500000000004, 3.407905373942273],\n",
       "    [1.08925, 1.08925, 6.135164626057731]],\n",
       "   'elements': ['Ce', 'Ce', 'Fe', 'Fe', 'Sb', 'Sb', 'Sb', 'Sb'],\n",
       "   'abc': [4.357, 4.357, 9.54307],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.267,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.46897,\n",
       "  'epsx': 177.4741,\n",
       "  'epsy': 177.4741,\n",
       "  'epsz': 94.934,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.188,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0915,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91940.xml target='_blank' >JVASP-91940</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 8.057,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079930',\n",
       "  'search': '-Ce-Fe-Sb'},\n",
       " {'jid': 'JVASP-38314',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RbFeO3',\n",
       "  'formation_energy_peratom': -1.20482,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.903902177836003, 0.0, 0.0],\n",
       "    [0.0, 3.903902177836003, 0.0],\n",
       "    [0.0, -0.0, 3.903902177836003]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.95195, 1.95195, 1.95195],\n",
       "    [1.95195, 1.95195, 0.0],\n",
       "    [1.95195, 0.0, 1.95195],\n",
       "    [0.0, 1.95195, 1.95195]],\n",
       "   'elements': ['Rb', 'Fe', 'O', 'O', 'O'],\n",
       "   'abc': [3.9039, 3.9039, 3.9039],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.146,\n",
       "  'spillage': 0.022,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 0.4975,\n",
       "  'maxdiff_bz': 0.5002,\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -3.79472,\n",
       "  'epsx': 119.2278,\n",
       "  'epsy': 119.2278,\n",
       "  'epsz': 119.2278,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.867,\n",
       "  'max_efg': 110.481,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1543,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['Fe',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-55.241',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-55.241',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '110.481']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38314.xml target='_blank' >JVASP-38314</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.284,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38314.zip,https://ndownloader.figshare.com/files/24296825',\n",
       "   'OPT-Bandst,JVASP-38314.zip,https://ndownloader.figshare.com/files/23884778',\n",
       "   'DFT-SCF,JVASP-38314.zip,https://ndownloader.figshare.com/files/23361638'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-975322',\n",
       "  'search': '-Fe-O-Rb'},\n",
       " {'jid': 'JVASP-52478',\n",
       "  'spg_number': '137',\n",
       "  'spg_symbol': 'P4_2/nmc',\n",
       "  'formula': 'Ba4Br6O',\n",
       "  'formation_energy_peratom': -2.37301,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.804,\n",
       "  'atoms': {'lattice_mat': [[10.13589321331515, -0.0, 0.0],\n",
       "    [0.0, 10.13589321331515, 0.0],\n",
       "    [-0.0, -0.0, 7.627843762139647]],\n",
       "   'coords': [[5.067945, 7.4336388636097, 6.408172837515162],\n",
       "    [2.3656938636097027, 0.0, 2.594252837515162],\n",
       "    [7.770196136390299, 0.0, 2.594252837515162],\n",
       "    [5.067945, 2.7022511363902972, 6.408172837515162],\n",
       "    [0.0, 2.365693863609702, 5.033587162484838],\n",
       "    [7.4336388636097, 5.067945, 1.2196671624848923],\n",
       "    [2.7022511363902972, 5.067945, 1.2196671624848923],\n",
       "    [0.0, 7.770196136390299, 5.033587162484838],\n",
       "    [7.111155148383142, 7.111155148383142, 3.81392],\n",
       "    [3.0247348516168566, 7.111155148383142, 3.81392],\n",
       "    [0.0, 5.067945, 6.866694821247933],\n",
       "    [0.0, 5.067945, 3.052774821247934],\n",
       "    [7.111155148383142, 3.0247348516168566, 3.81392],\n",
       "    [3.0247348516168566, 3.0247348516168566, 3.81392],\n",
       "    [5.067945, 0.0, 4.575065178752067],\n",
       "    [8.092679851616857, 2.043210148383142, 0.0],\n",
       "    [5.067945, 0.0, 0.7611451787520662],\n",
       "    [8.092679851616857, 8.092679851616857, 0.0],\n",
       "    [2.043210148383142, 8.092679851616857, 0.0],\n",
       "    [2.043210148383142, 2.043210148383142, 0.0],\n",
       "    [0.0, 0.0, 3.81392],\n",
       "    [5.067945, 5.067945, 0.0]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [10.13589, 10.13589, 7.62784],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [2.28, 2.28, 3.78], 'n': [0.33, 0.33, 0.28]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1800,\n",
       "  'optb88vdw_total_energy': -2.48492,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.31333333333333335,\n",
       "  'avg_hole_mass': 2.78,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -100.26666666666665,\n",
       "  'p-Seebeck': 351.8533333333333,\n",
       "  'n-powerfact': 455.95,\n",
       "  'p-powerfact': 473.06,\n",
       "  'ncond': 44880.083333333336,\n",
       "  'pcond': 3837.543333333333,\n",
       "  'nkappa': 82378986666666.67,\n",
       "  'pkappa': 30454809666666.67,\n",
       "  'ehull': 0.1095,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-52478.xml target='_blank' >JVASP-52478</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '137',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.427,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-52478.zip,https://ndownloader.figshare.com/files/23416115'],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-752424',\n",
       "  'search': '-Ba-Br-O'},\n",
       " {'jid': 'JVASP-16139',\n",
       "  'spg_number': '109',\n",
       "  'spg_symbol': 'I4_1md',\n",
       "  'formula': 'NbP',\n",
       "  'formation_energy_peratom': -0.98159,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.2432270987885823,\n",
       "     -7.803501e-10,\n",
       "     -0.9121397397175273],\n",
       "    [-0.2565346608336939, 3.2330650415445445, -0.9121397396477425],\n",
       "    [0.0010499937443843, 0.0011367662319957, 6.225650528630259]],\n",
       "   'coords': [[2.368783450624311, 0.8088033480752781, 2.200572822588898],\n",
       "    [2.987718450624311, 3.234175848075278, 4.401257822588896],\n",
       "    [0.37200200537570544, 2.1580696814247395, 1.3226865148110705],\n",
       "    [1.2474670053757049, 1.3503721814247396, 4.435511514811072]],\n",
       "   'elements': ['Nb', 'Nb', 'P', 'P'],\n",
       "   'abc': [3.369056, 3.369058, 6.22565],\n",
       "   'angles': [105.6986, 105.6987, 89.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.058,\n",
       "  'elastic_tensor': [[321.0, 145.5, 119.9, 0.0, 0.0, -0.0],\n",
       "   [145.5, 321.0, 119.9, 0.0, 0.0, 0.0],\n",
       "   [119.9, 119.9, 260.0, 0.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 174.8, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 104.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 0.0, 104.0]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -6.61902,\n",
       "  'epsx': 122.8918,\n",
       "  'epsy': 121.8706,\n",
       "  'epsz': 53.6767,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.05,\n",
       "   -0.05,\n",
       "   0.04,\n",
       "   92.88,\n",
       "   147.53,\n",
       "   171.79,\n",
       "   177.53,\n",
       "   244.87,\n",
       "   315.94,\n",
       "   320.24,\n",
       "   349.59,\n",
       "   355.79,\n",
       "   360.39,\n",
       "   367.46,\n",
       "   382.32],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 11.597,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '81493',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -30.786666666666665,\n",
       "  'p-Seebeck': 20.653333333333332,\n",
       "  'n-powerfact': 483.6499999999999,\n",
       "  'p-powerfact': 166.59333333333333,\n",
       "  'ncond': 466836.5800000001,\n",
       "  'pcond': 459732.7233333333,\n",
       "  'nkappa': 1511360440000000.2,\n",
       "  'pkappa': 1494837143333333.8,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['P',\n",
       "    'a',\n",
       "    '-1.936',\n",
       "    '1.674',\n",
       "    '3.674',\n",
       "    '1.674',\n",
       "    '-8.158',\n",
       "    '5.952',\n",
       "    '3.674',\n",
       "    '5.952',\n",
       "    '10.094'],\n",
       "   ['Nb',\n",
       "    'a',\n",
       "    '3.037',\n",
       "    '1.793',\n",
       "    '1.687',\n",
       "    '1.793',\n",
       "    '-11.597',\n",
       "    '6.367',\n",
       "    '1.687',\n",
       "    '6.367',\n",
       "    '8.56']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-16139.xml target='_blank' >JVASP-16139</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '109',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.302,\n",
       "  'poisson': 0.26,\n",
       "  'raw_files': ['FD-ELAST,JVASP-16139.zip,https://ndownloader.figshare.com/files/23002814',\n",
       "   'OPT-LOPTICS,JVASP-16139.zip,https://ndownloader.figshare.com/files/24251492',\n",
       "   'OPT-Bandst,JVASP-16139.zip,https://ndownloader.figshare.com/files/23812868',\n",
       "   'DFT-SCF,JVASP-16139.zip,https://ndownloader.figshare.com/files/23242316'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 185.84,\n",
       "  'shear_modulus_gv': 111.01,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-9339',\n",
       "  'search': '-Nb-P'},\n",
       " {'jid': 'JVASP-63959',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4GaGe',\n",
       "  'formation_energy_peratom': 0.3934,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.938316203951222, 4.938316203951222],\n",
       "    [4.938316203951222, -0.0, 4.938316203951222],\n",
       "    [4.938316203951222, 4.938316203951222, -0.0]],\n",
       "   'coords': [[6.179144138358323, 3.69749586164171, 3.69749586164171],\n",
       "    [6.179144138358323, 6.179144138358323, 6.179144138358323],\n",
       "    [3.69749586164171, 6.179144138358323, 3.6974958616417095],\n",
       "    [3.6974958616417095, 3.6974958616417095, 6.179144138358323],\n",
       "    [2.46916, 2.46916, 2.46916],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ga', 'Ge'],\n",
       "   'abc': [6.983839, 6.983839, 6.983839],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': 0.52984,\n",
       "  'epsx': 153.4856,\n",
       "  'epsy': 153.4856,\n",
       "  'epsz': 153.4856,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8211,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63959.xml target='_blank' >JVASP-63959</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.769,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63959.zip,https://ndownloader.figshare.com/files/24865472',\n",
       "   'OPT-Bandst,JVASP-63959.zip,https://ndownloader.figshare.com/files/23976434',\n",
       "   'DFT-SCF,JVASP-63959.zip,https://ndownloader.figshare.com/files/23471690'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-4cc41ca80be1f273',\n",
       "  'search': '-Ba-Ga-Ge'},\n",
       " {'jid': 'JVASP-64048',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4FeCl',\n",
       "  'formation_energy_peratom': 0.71569,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.953490820813093, 4.953490820813093],\n",
       "    [4.953490820813093, -0.0, 4.953490820813093],\n",
       "    [4.953490820813093, 4.953490820813093, -0.0]],\n",
       "   'coords': [[6.195731858619192, 3.711253094870762, 3.711253094870762],\n",
       "    [6.195731858619192, 6.195731858619192, 6.195731858619192],\n",
       "    [3.711253094870762, 6.195731858619192, 3.711253094870762],\n",
       "    [3.711253094870762, 3.711253094870762, 6.195731858619192],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.476745, 2.476745, 2.476745]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Fe', 'Cl'],\n",
       "   'abc': [7.005293, 7.005293, 7.005293],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.221,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.14862,\n",
       "  'epsx': 128.1866,\n",
       "  'epsy': 128.1866,\n",
       "  'epsz': 128.1866,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.129,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.3903,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64048.xml target='_blank' >JVASP-64048</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.376,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64048.zip,https://ndownloader.figshare.com/files/24860876',\n",
       "   'OPT-Bandst,JVASP-64048.zip,https://ndownloader.figshare.com/files/23976995',\n",
       "   'DFT-SCF,JVASP-64048.zip,https://ndownloader.figshare.com/files/23472128'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-adee7a44bdbc8f30',\n",
       "  'search': '-Ba-Cl-Fe'},\n",
       " {'jid': 'JVASP-64948',\n",
       "  'spg_number': '119',\n",
       "  'spg_symbol': 'I-4m2',\n",
       "  'formula': 'ZrBe2Sn',\n",
       "  'formation_energy_peratom': 0.08901,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.8963608714187923,\n",
       "     1.8963608714187923,\n",
       "     4.5403445639260065],\n",
       "    [1.8963608714187923, -1.8963608714187923, 4.5403445639260065],\n",
       "    [1.8963608714187923, 1.8963608714187923, -4.5403445639260065]],\n",
       "   'coords': [[-1.1102230246251565e-16, 1.89636, 2.27017],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.89636, 0.0, 2.27017],\n",
       "    [0.0, 0.0, 4.54034]],\n",
       "   'elements': ['Zr', 'Be', 'Be', 'Sn'],\n",
       "   'abc': [5.273239, 5.273239, 5.273239],\n",
       "   'angles': [137.8463, 137.8463, 61.1384],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -2.70827,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 102.957,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.4245,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Be',\n",
       "    'a',\n",
       "    '2.079',\n",
       "    '0.004',\n",
       "    '0.003',\n",
       "    '0.004',\n",
       "    '2.079',\n",
       "    '0.003',\n",
       "    '0.003',\n",
       "    '0.003',\n",
       "    '-4.159'],\n",
       "   ['Be',\n",
       "    'd',\n",
       "    '-3.434',\n",
       "    '0.004',\n",
       "    '0.003',\n",
       "    '0.004',\n",
       "    '-3.434',\n",
       "    '0.003',\n",
       "    '0.003',\n",
       "    '0.003',\n",
       "    '6.869'],\n",
       "   ['Sn',\n",
       "    'b',\n",
       "    '51.478',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '51.478',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-102.957'],\n",
       "   ['Zr',\n",
       "    'c',\n",
       "    '-8.059',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-8.059',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '16.119']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64948.xml target='_blank' >JVASP-64948</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '119',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.796,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-64948.zip,https://ndownloader.figshare.com/files/23975879',\n",
       "   'DFT-SCF,JVASP-64948.zip,https://ndownloader.figshare.com/files/23489426'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-8fc36983eb169e01',\n",
       "  'search': '-Be-Sn-Zr'},\n",
       " {'jid': 'JVASP-38201',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Rb3Sn',\n",
       "  'formation_energy_peratom': -0.10893,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.545563022532918, 4.545563022532918],\n",
       "    [4.545563022532918, -0.0, 4.545563022532918],\n",
       "    [4.545563022532918, 4.545563022532918, 0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.54556, 4.54556, 4.54556],\n",
       "    [2.27278, 2.27278, 2.27278],\n",
       "    [6.818330908880023, 6.818330908880023, 6.818330908880023]],\n",
       "   'elements': ['Rb', 'Rb', 'Rb', 'Sn'],\n",
       "   'abc': [6.428393, 6.428393, 6.428393],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.921,\n",
       "  'spillage': 0.2,\n",
       "  'elastic_tensor': [[10.4, 8.4, 8.4, -0.0, 0.0, -0.0],\n",
       "   [8.4, 10.4, 8.4, -0.0, 0.0, -0.0],\n",
       "   [8.4, 8.4, 10.4, 0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 7.4, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 7.4, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 0.0, 7.4]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 0.0036,\n",
       "  'maxdiff_bz': 0.0727,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.68543,\n",
       "  'epsx': 33.6419,\n",
       "  'epsy': 33.6419,\n",
       "  'epsz': 33.6419,\n",
       "  'mepsx': 40.516,\n",
       "  'mepsy': 40.5345,\n",
       "  'mepsz': 40.524,\n",
       "  'modes': [-9.28,\n",
       "   -0.42,\n",
       "   42.26,\n",
       "   46.4,\n",
       "   48.88,\n",
       "   51.63,\n",
       "   52.63,\n",
       "   65.48,\n",
       "   68.28,\n",
       "   68.49,\n",
       "   73.65,\n",
       "   83.96],\n",
       "  'magmom_outcar': 0.3,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 26.649999999999995,\n",
       "  'p-Seebeck': 25.49,\n",
       "  'n-powerfact': 247.33,\n",
       "  'p-powerfact': 228.19999999999996,\n",
       "  'ncond': 348152.73,\n",
       "  'pcond': 351192.26,\n",
       "  'nkappa': 448253640000000.0,\n",
       "  'pkappa': 462488260000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38201.xml target='_blank' >JVASP-38201</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.316,\n",
       "  'poisson': 0.33,\n",
       "  'raw_files': ['FD-ELAST,JVASP-38201.zip,https://ndownloader.figshare.com/files/23075063',\n",
       "   'OPT-LOPTICS,JVASP-38201.zip,https://ndownloader.figshare.com/files/24295763',\n",
       "   'OPT-Bandst,JVASP-38201.zip,https://ndownloader.figshare.com/files/23883914',\n",
       "   'TBMBJ,JVASP-38201.zip,https://ndownloader.figshare.com/files/23663321',\n",
       "   'DFT-SCF,JVASP-38201.zip,https://ndownloader.figshare.com/files/23359634'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 9.07,\n",
       "  'shear_modulus_gv': 4.84,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-974789',\n",
       "  'search': '-Rb-Sn'},\n",
       " {'jid': 'JVASP-97855',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'RbMnF4',\n",
       "  'formation_energy_peratom': -2.79555,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.987,\n",
       "  'atoms': {'lattice_mat': [[5.9750736976635155, 0.0, -0.0813390499181105],\n",
       "    [0.0, 7.810571003986168, 0.0],\n",
       "    [0.0174579752452634, 0.0, 7.860047377267352]],\n",
       "   'coords': [[3.1203905926389703, 5.516251534877311, 1.938461886737363],\n",
       "    [2.8634094073610283, 1.6109665348773148, 1.9102231132626373],\n",
       "    [2.8721394073610282, 2.2943184651226836, 5.840248113262638],\n",
       "    [3.1291205926389702, 6.1996034651226894, 5.8684868867373625],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.00873, 0.0, 3.930025],\n",
       "    [0.0, 3.905285, 0.0],\n",
       "    [0.00873, 3.905285, 3.930025],\n",
       "    [1.732389727650365, 4.431236580023793, 4.271478162221296],\n",
       "    [4.260140272349637, 3.379333419976205, 3.507231837778708],\n",
       "    [0.4860760845910768, 4.021824909917325, 1.8318299773300362],\n",
       "    [5.497723915408923, 0.11653990991732191, 2.0168550226699633],\n",
       "    [5.5064539154089225, 3.788745090082679, 5.946880022669962],\n",
       "    [0.49480608459107683, 7.694030090082675, 5.761854977330039],\n",
       "    [5.381142049847141, 5.713781453750248, 3.8521185151913664],\n",
       "    [1.7345764062827056, 7.373370655232652, 3.4865145864262113],\n",
       "    [0.6113879501528602, 2.0967885462497495, 3.9265914848086334],\n",
       "    [5.389872049847141, 6.002073546249752, 7.7821435151913665],\n",
       "    [1.7236597276503651, 7.284618419976208, 0.34145316222129346],\n",
       "    [1.7433064062827057, 4.342484344767349, 7.416539586426212],\n",
       "    [4.257953593717291, 0.4371993447673504, 4.292195413573788],\n",
       "    [4.268870272349637, 0.5259515800237955, 7.437256837778704],\n",
       "    [0.6026579501528602, 1.808496453750248, -0.0034335151913664464],\n",
       "    [4.249223593717291, 3.4680856552326498, 0.3621704135737892]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.975624, 7.81057, 7.860069],\n",
       "   'angles': [90.0, 90.6527, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.3967,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 15.443,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '72395,73588,73587',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97855.xml target='_blank' >JVASP-97855</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.918,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-553981',\n",
       "  'search': '-F-Mn-Rb'},\n",
       " {'jid': 'JVASP-52548',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'BaTm2O4',\n",
       "  'formation_energy_peratom': -3.57119,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.922,\n",
       "  'atoms': {'lattice_mat': [[3.3930517601280794, 0.0, 0.0],\n",
       "    [-1.6965258800640397, 5.579194180865908, -0.0],\n",
       "    [0.0, 0.0, 11.36557732772526]],\n",
       "   'coords': [[-1.1301303199863395e-06, 1.2610423559537283, 2.841395],\n",
       "    [1.6965211301303191, 4.318147644046274, 8.524185],\n",
       "    [-5.351796288955226e-06, 4.078690595859518, 4.8855764667686294],\n",
       "    [-5.351796288955226e-06, 4.078690595859518, 0.7972135332313693],\n",
       "    [1.6965253517962886, 1.5004994041404789, 6.48000353323137],\n",
       "    [1.6965253517962886, 1.5004994041404789, 10.568366466768628],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 5.68279],\n",
       "    [-6.028255590185761e-06, 4.833509589660438, 2.841395],\n",
       "    [-4.297422688817862e-06, 2.9021804799040902, 6.828163177260112],\n",
       "    [-4.297422688817862e-06, 2.9021804799040902, 10.220206822739888],\n",
       "    [1.6965260282555905, 0.7456804103395616, 8.524185],\n",
       "    [1.696524297422688, 2.6770095200959103, 4.537416822739887],\n",
       "    [1.696524297422688, 2.6770095200959103, 1.145373177260114]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [3.39305, 5.83143, 11.36558],\n",
       "   'angles': [90.0, 90.0, 106.9136],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [2.51, 2.91, 3.98], 'n': [0.42, 0.71, 0.5]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -5.8709,\n",
       "  'epsx': 4.4149,\n",
       "  'epsy': 4.3234,\n",
       "  'epsz': 4.1722,\n",
       "  'mepsx': 3.5579,\n",
       "  'mepsy': 3.5221,\n",
       "  'mepsz': 3.4499,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -131.00333333333333,\n",
       "  'p-Seebeck': 420.3500000000001,\n",
       "  'n-powerfact': 927.6233333333333,\n",
       "  'p-powerfact': 1112.5633333333333,\n",
       "  'ncond': 50606.62666666667,\n",
       "  'pcond': 6227.756666666667,\n",
       "  'nkappa': 120499635000000.0,\n",
       "  'pkappa': 71079107666666.67,\n",
       "  'ehull': 0.0456,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-52548.xml target='_blank' >JVASP-52548</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 8.323,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-52548.zip,https://ndownloader.figshare.com/files/25211612',\n",
       "   'OPT-Bandst,JVASP-52548.zip,https://ndownloader.figshare.com/files/23967275',\n",
       "   'TBMBJ,JVASP-52548.zip,https://ndownloader.figshare.com/files/23665988',\n",
       "   'DFT-SCF,JVASP-52548.zip,https://ndownloader.figshare.com/files/23416244'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 4.287,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-752684',\n",
       "  'search': '-Ba-O-Tm'},\n",
       " {'jid': 'JVASP-88010',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'Ag2W2O7',\n",
       "  'formation_energy_peratom': -1.80083,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.368,\n",
       "  'atoms': {'lattice_mat': [[6.077898490115297,\n",
       "     -0.0961817265047569,\n",
       "     0.3493620275918511],\n",
       "    [1.6607893413629038, 6.640115324926437, 2.070941114999227],\n",
       "    [0.1589839608117123, 0.1371012116057325, 7.550873047370035]],\n",
       "   'coords': [[4.933418721019364, 2.1724681406047504, 1.2363080699667994],\n",
       "    [2.964249618190643, 4.508565219275266, 8.734859859093204],\n",
       "    [2.193023988012047, 1.903470243461367, 2.625581066903784],\n",
       "    [5.704646011987953, 4.777569756538631, 7.345588933096212],\n",
       "    [4.980960379885458, 1.9453574700231335, 4.967788060489051],\n",
       "    [2.1705194271768686, 1.724792925106904, 6.48220370129043],\n",
       "    [5.727149071013136, 4.95624057187311, 3.488971778639606],\n",
       "    [2.9167079593245298, 4.735675889856839, 5.003379868570944],\n",
       "    [4.842236942302883, 4.25333161627855, 5.35468581083267],\n",
       "    [6.603666064041519, 2.0686153635627, 5.915872602331413],\n",
       "    [1.29400559674848, 4.61243127655728, 4.055299468608582],\n",
       "    [4.071789002391127, 0.034423281693651796, 1.7917222550302976],\n",
       "    [5.563598973713212, 2.6956607122814837, 3.36361523396639],\n",
       "    [4.091316030846983, 1.8961358308361413, 6.806930141531879],\n",
       "    [3.8063539691530206, 4.784904169163861, 3.164239858468123],\n",
       "    [1.3887111537001378, 1.6706832017347144, 0.6131867666783992],\n",
       "    [6.3499805070898665, 4.873263438385272, 1.8071153042615973],\n",
       "    [4.871108705248476, 0.25514039459588855, 4.584149761815522],\n",
       "    [3.0265596339615284, 6.425892965284128, 5.3870181672444835],\n",
       "    [2.165092658398867, 0.0065033584263302765, 6.108509815909696],\n",
       "    [2.3340726870767985, 3.9853859278385455, 6.607556836973621],\n",
       "    [3.055431237927112, 2.4277016065014214, 4.616474567357282]],\n",
       "   'elements': ['Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'W',\n",
       "    'W',\n",
       "    'W',\n",
       "    'W',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.088692, 7.151098, 7.553788],\n",
       "   'angles': [71.8668, 85.5219, 76.4803],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.58451,\n",
       "  'epsx': 6.1539,\n",
       "  'epsy': 6.3016,\n",
       "  'epsz': 7.1325,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '31028',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88010.xml target='_blank' >JVASP-88010</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 7.6,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-88010.zip,https://ndownloader.figshare.com/files/25259084',\n",
       "   'OPT-Bandst,JVASP-88010.zip,https://ndownloader.figshare.com/files/24012188',\n",
       "   'DFT-SCF,JVASP-88010.zip,https://ndownloader.figshare.com/files/23569400'],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-32537',\n",
       "  'search': '-Ag-O-W'},\n",
       " {'jid': 'JVASP-91747',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'ZrNiP2',\n",
       "  'formation_energy_peratom': -0.94953,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.630800097466931, 0.0, -0.0],\n",
       "    [-0.0, 3.630800097466931, -0.0],\n",
       "    [-0.0, 0.0, 8.983440217400457]],\n",
       "   'coords': [[2.7230999999999996, 2.7230999999999996, 6.9139707293802095],\n",
       "    [0.9077, 0.9077, 2.0694692706197877],\n",
       "    [0.9077, 2.7230999999999996, 4.49172],\n",
       "    [2.7230999999999996, 0.9077, 4.49172],\n",
       "    [0.9077, 2.7230999999999996, 0.0],\n",
       "    [2.7230999999999996, 0.9077, 0.0],\n",
       "    [2.7230999999999996, 2.7230999999999996, 3.0867149490680106],\n",
       "    [0.9077, 0.9077, 5.89672505093199]],\n",
       "   'elements': ['Zr', 'Zr', 'Ni', 'Ni', 'P', 'P', 'P', 'P'],\n",
       "   'abc': [3.6308, 3.6308, 8.98344],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -4.7104,\n",
       "  'epsx': 110.1415,\n",
       "  'epsy': 110.1415,\n",
       "  'epsz': 94.7897,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0251,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91747.xml target='_blank' >JVASP-91747</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.941,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078514',\n",
       "  'search': '-Ni-P-Zr'},\n",
       " {'jid': 'JVASP-52342',\n",
       "  'spg_number': '140',\n",
       "  'spg_symbol': 'I4/mcm',\n",
       "  'formula': 'LiCuF4',\n",
       "  'formation_energy_peratom': -1.99858,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.899,\n",
       "  'atoms': {'lattice_mat': [[5.165579168407848, -8e-16, 7.5981586e-09],\n",
       "    [-8e-16, 5.165579168407848, 7.5981586e-09],\n",
       "    [2.5827890978235857, 2.5827890978235857, 4.816551179342032]],\n",
       "   'coords': [[2.58279, 2.58279, 2.408275],\n",
       "    [5.16558, 5.16558, 2.408275],\n",
       "    [0.0, 2.58279, 0.0],\n",
       "    [2.58279, 0.0, 0.0],\n",
       "    [0.9120743090561305, 1.6707156909393348, 1.2442679151056262],\n",
       "    [1.6707156909393344, 4.253505690939334, 1.2442679151070546],\n",
       "    [3.4948643090606653, 4.25350569094387, 3.572282084894374],\n",
       "    [3.494864309056131, 0.9120743090561302, 1.244267915104196],\n",
       "    [4.253505690943871, 6.836295690943869, 3.572282084895804],\n",
       "    [4.253505690939334, 3.494864309056131, 1.2442679151056262],\n",
       "    [6.077654309060666, 3.494864309060665, 3.5722820848929433],\n",
       "    [6.83629569094387, 6.077654309060667, 3.572282084894374]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.16558, 5.16558, 6.044896],\n",
       "   'angles': [64.7057, 64.7057, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[-19.8, 144.4, 22.7, -0.0, -0.0, 0.0],\n",
       "   [144.4, -19.8, 22.7, 0.0, 0.0, 0.0],\n",
       "   [22.7, 22.7, 125.6, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 40.1, -0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 13.3, 0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, 0.0, 13.3]],\n",
       "  'effective_masses_300K': {'p': [3.78, 3.78, 7.36], 'n': [6.32, 6.32, 1.27]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -1.92728,\n",
       "  'epsx': 4.0618,\n",
       "  'epsy': 4.0618,\n",
       "  'epsz': 5.5234,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-19.75,\n",
       "   -0.12,\n",
       "   -0.1,\n",
       "   -0.1,\n",
       "   40.9,\n",
       "   43.8,\n",
       "   46.27,\n",
       "   68.92,\n",
       "   74.82,\n",
       "   79.77,\n",
       "   103.61,\n",
       "   115.71,\n",
       "   139.51,\n",
       "   140.18,\n",
       "   140.74,\n",
       "   148.88,\n",
       "   153.71,\n",
       "   160.42,\n",
       "   166.73,\n",
       "   174.45,\n",
       "   182.64,\n",
       "   196.56,\n",
       "   203.8,\n",
       "   212.31,\n",
       "   248.2,\n",
       "   263.08,\n",
       "   264.94,\n",
       "   265.3,\n",
       "   265.51,\n",
       "   270.35,\n",
       "   273.34,\n",
       "   275.47,\n",
       "   281.65,\n",
       "   298.55,\n",
       "   299.08,\n",
       "   301.15,\n",
       "   308.51,\n",
       "   313.59,\n",
       "   315.47,\n",
       "   320.46,\n",
       "   348.16,\n",
       "   466.33,\n",
       "   498.79,\n",
       "   507.76,\n",
       "   525.72,\n",
       "   528.1,\n",
       "   541.53,\n",
       "   607.16,\n",
       "   607.75,\n",
       "   614.25,\n",
       "   621.14,\n",
       "   639.13,\n",
       "   652.61],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -431.0233333333333,\n",
       "  'p-Seebeck': 413.83666666666664,\n",
       "  'n-powerfact': 1498.9733333333334,\n",
       "  'p-powerfact': 737.5133333333333,\n",
       "  'ncond': 8425.913333333334,\n",
       "  'pcond': 4345.576666666667,\n",
       "  'nkappa': 95216172000000.0,\n",
       "  'pkappa': 49119886666666.68,\n",
       "  'ehull': 0.0601,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-52342.xml target='_blank' >JVASP-52342</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '140',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 3.785,\n",
       "  'poisson': 0.35,\n",
       "  'raw_files': ['FD-ELAST,JVASP-52342.zip,https://ndownloader.figshare.com/files/23076128',\n",
       "   'OPT-LOPTICS,JVASP-52342.zip,https://ndownloader.figshare.com/files/25211285',\n",
       "   'OPT-Bandst,JVASP-52342.zip,https://ndownloader.figshare.com/files/23966276',\n",
       "   'TBMBJ,JVASP-52342.zip,https://ndownloader.figshare.com/files/23665781',\n",
       "   'DFT-SCF,JVASP-52342.zip,https://ndownloader.figshare.com/files/23415905'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 51.73,\n",
       "  'shear_modulus_gv': 6.42,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-753541',\n",
       "  'search': '-Cu-F-Li'},\n",
       " {'jid': 'JVASP-38246',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Rb3Ge',\n",
       "  'formation_energy_peratom': 0.06053,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-3.1190590111920664,\n",
       "     3.1190590111920664,\n",
       "     4.421187769769328],\n",
       "    [3.1190590111920664, -3.1190590111920664, 4.421187769769328],\n",
       "    [3.1190590111920664, 3.1190590111920664, -4.421187769769328]],\n",
       "   'coords': [[-1.5965878702672895e-16,\n",
       "     3.1190662381199847,\n",
       "     2.2105950000000005],\n",
       "    [3.1190662381199843, 6.238581789830236e-17, 2.2105950000000005],\n",
       "    [0.0, 0.0, 4.42119],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Rb', 'Rb', 'Rb', 'Ge'],\n",
       "   'abc': [6.245318, 6.245318, 6.245318],\n",
       "   'angles': [120.0762, 120.0762, 89.868],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.966,\n",
       "  'spillage': 0.109,\n",
       "  'elastic_tensor': [[15.7, 2.6, 7.8, -0.0, 0.0, -0.0],\n",
       "   [2.6, 15.7, 7.8, -0.0, -0.0, -0.0],\n",
       "   [7.8, 7.8, 10.0, -0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 1.3, 0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 6.5, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 0.0, 6.5]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 0.0311,\n",
       "  'maxdiff_bz': 0.0572,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.72701,\n",
       "  'epsx': 44.5806,\n",
       "  'epsy': 44.5806,\n",
       "  'epsz': 46.2937,\n",
       "  'mepsx': 33.2942,\n",
       "  'mepsy': 33.2396,\n",
       "  'mepsz': 35.8281,\n",
       "  'modes': [-14.06,\n",
       "   -14.01,\n",
       "   -0.86,\n",
       "   -0.85,\n",
       "   -0.58,\n",
       "   43.21,\n",
       "   47.22,\n",
       "   47.96,\n",
       "   50.36,\n",
       "   50.38,\n",
       "   50.55,\n",
       "   50.55,\n",
       "   61.39,\n",
       "   61.42,\n",
       "   70.11,\n",
       "   70.29,\n",
       "   70.33,\n",
       "   71.06,\n",
       "   77.22,\n",
       "   77.75,\n",
       "   77.75,\n",
       "   77.99,\n",
       "   88.01,\n",
       "   88.01],\n",
       "  'magmom_outcar': 0.309,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 49.38333333333333,\n",
       "  'p-Seebeck': 47.06333333333333,\n",
       "  'n-powerfact': 282.41,\n",
       "  'p-powerfact': 262.4533333333333,\n",
       "  'ncond': 115801.89333333333,\n",
       "  'pcond': 118501.60666666667,\n",
       "  'nkappa': 132870250000000.0,\n",
       "  'pkappa': 134011159999999.98,\n",
       "  'ehull': 0.0833,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38246.xml target='_blank' >JVASP-38246</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.176,\n",
       "  'poisson': 0.33,\n",
       "  'raw_files': ['FD-ELAST,JVASP-38246.zip,https://ndownloader.figshare.com/files/23075201',\n",
       "   'OPT-LOPTICS,JVASP-38246.zip,https://ndownloader.figshare.com/files/24296192',\n",
       "   'OPT-Bandst,JVASP-38246.zip,https://ndownloader.figshare.com/files/23884241',\n",
       "   'TBMBJ,JVASP-38246.zip,https://ndownloader.figshare.com/files/23663504',\n",
       "   'DFT-SCF,JVASP-38246.zip,https://ndownloader.figshare.com/files/23360891'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 8.64,\n",
       "  'shear_modulus_gv': 4.41,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-974997',\n",
       "  'search': '-Ge-Rb'},\n",
       " {'jid': 'JVASP-48649',\n",
       "  'spg_number': '31',\n",
       "  'spg_symbol': 'Pmn2_1',\n",
       "  'formula': 'MnFeP2O8',\n",
       "  'formation_energy_peratom': -1.96675,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.811567551604352, 0.0, 0.0],\n",
       "    [0.0, 5.875003250998161, 0.0],\n",
       "    [0.0, 0.0, 9.780803429599986]],\n",
       "   'coords': [[2.7762392065423183, 0.0, 5.198780672042157],\n",
       "    [0.37045420654231975, 2.9375, 4.582019327957842],\n",
       "    [4.5241818088778025, 0.0, 0.23684623595581955],\n",
       "    [2.1183968088778045, 2.9375, 9.54395376404418],\n",
       "    [2.9224381156608454, 2.9375, 6.406068343888346],\n",
       "    [0.5166531156608449, 0.0, 3.374731656111654],\n",
       "    [4.285451831238397, 2.9375, 1.559420415510227],\n",
       "    [1.8796668312383984, 0.0, 8.221379584489767],\n",
       "    [1.1652326469543335, 4.666580534608808, 8.919907175336833],\n",
       "    [1.1652326469543335, 1.208419465391197, 8.919907175336833],\n",
       "    [3.571017646954334, 1.7290805346088054, 0.8608928246631617],\n",
       "    [3.571017646954334, 4.145919465391192, 0.8608928246631617],\n",
       "    [0.9764798322567722, 2.9375, 1.2978980225132717],\n",
       "    [0.7514564887900175, 0.0, 1.870014018740208],\n",
       "    [4.035388397077486, 2.9375, 3.081863313944073],\n",
       "    [3.6350217722530687, 1.7285470571531485, 5.702905139894849],\n",
       "    [1.229236772253067, 4.666047057153147, 4.077894860105216],\n",
       "    [1.229236772253067, 1.2089529428468526, 4.077894860105216],\n",
       "    [3.382264832256772, 0.0, 8.482901977486724],\n",
       "    [3.6350217722530687, 4.146452942846853, 5.702905139894849],\n",
       "    [1.4049418050115574, 2.9375, 6.140588964614066],\n",
       "    [1.6296033970774855, 0.0, 6.698936686055927],\n",
       "    [3.8107268050115604, 0.0, 3.640211035385925],\n",
       "    [3.1572414887900138, 2.9375, 7.910785981259787]],\n",
       "   'elements': ['Mn',\n",
       "    'Mn',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.81157, 5.875, 9.7808],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.03], 'n': [0.0, 0.0, 0.03]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -5.61634,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 16.806,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.01,\n",
       "  'avg_hole_mass': 0.01,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -22.00666666666667,\n",
       "  'p-Seebeck': -10.833333333333334,\n",
       "  'n-powerfact': 115.31333333333335,\n",
       "  'p-powerfact': 138.23666666666665,\n",
       "  'ncond': 102254.76000000001,\n",
       "  'pcond': 104576.70000000001,\n",
       "  'nkappa': 175166932733333.38,\n",
       "  'pkappa': 180913220366666.78,\n",
       "  'ehull': 0.0184,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48649.xml target='_blank' >JVASP-48649</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '31',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.612,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-48649.zip,https://ndownloader.figshare.com/files/23420030'],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764402',\n",
       "  'search': '-Fe-Mn-O-P'},\n",
       " {'jid': 'JVASP-97432',\n",
       "  'spg_number': '36',\n",
       "  'spg_symbol': 'Cmc2_1',\n",
       "  'formula': 'KCuBi2S4',\n",
       "  'formation_energy_peratom': -0.64739,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.632,\n",
       "  'atoms': {'lattice_mat': [[4.038898205988307, -4.65024e-11, 0.0],\n",
       "    [-2.019449098082135, 6.862220391783508, -0.0],\n",
       "    [0.0, -0.0, 14.291123486686308]],\n",
       "   'coords': [[-1.0326699070791549e-14,\n",
       "     1.5270729773352592,\n",
       "     14.232613374668372],\n",
       "    [2.019450000000012, 5.33514702266474, 7.087053374668364],\n",
       "    [-9.820808328481726e-15, 2.0377470152088493, 7.443966196575869],\n",
       "    [2.0194500000000066, 4.824472984791151, 0.2984061965758739],\n",
       "    [2.0194525252956957e-08, 4.838565545059109, 2.87046624769289],\n",
       "    [2.019449979805477, 2.023654454940889, 10.01602624769289],\n",
       "    [2.019451657020737e-08, 5.182245032038221, 11.724658228866545],\n",
       "    [2.0194499798054806, 1.6799749679617766, 4.579098228866541],\n",
       "    [2.0194499999999747, 6.646130799464586, 3.8945006071413286],\n",
       "    [2.4627615426497388e-14, 0.21608920053541347, 11.040060607141326],\n",
       "    [2.019449999999968, 0.9335956895541055, 7.225075080930897],\n",
       "    [2.0194499999999413, 3.1132913206539836, 1.9877852245811098],\n",
       "    [2.019455116826032e-08, 3.5192931159975775, 5.294472680631939],\n",
       "    [2.96559662694443e-14, 5.92862431044589, 0.07951508093089713],\n",
       "    [2.0194499798054486, 3.3429268840024253, 12.440032680631933],\n",
       "    [5.977042027091906e-14, 3.748928679346012, 9.133345224581118]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [4.0389, 7.153198, 14.29112],\n",
       "   'angles': [90.0, 90.0, 106.3984],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.97438,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '91297',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97432.xml target='_blank' >JVASP-97432</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '36',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.441,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-558063',\n",
       "  'search': '-Bi-Cu-K-S'},\n",
       " {'jid': 'JVASP-15811',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'Cu2As',\n",
       "  'formation_energy_peratom': 0.04698,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.8371322574431592, 0.0, 0.0],\n",
       "    [0.0, 3.8371322574431592, -0.0],\n",
       "    [0.0, 0.0, 5.958114735817409]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.918565, 1.918565, 0.0],\n",
       "    [0.0, 1.918565, 1.7817204059224383],\n",
       "    [1.918565, 0.0, 4.176389594077561],\n",
       "    [0.0, 1.918565, 4.237422083442819],\n",
       "    [1.918565, 0.0, 1.7206879165571807]],\n",
       "   'elements': ['Cu', 'Cu', 'Cu', 'Cu', 'As', 'As'],\n",
       "   'abc': [3.83713, 3.83713, 5.95811],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 95,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1000,\n",
       "  'optb88vdw_total_energy': -0.60643,\n",
       "  'epsx': 75.6183,\n",
       "  'epsy': 75.6183,\n",
       "  'epsz': 87.5668,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 59.124,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '15142',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 4.1066666666666665,\n",
       "  'p-Seebeck': 3.853333333333333,\n",
       "  'n-powerfact': 151.23,\n",
       "  'p-powerfact': 139.61,\n",
       "  'ncond': 7463497.3,\n",
       "  'pcond': 7481257.033333334,\n",
       "  'nkappa': 1.0667526499999998e+16,\n",
       "  'pkappa': 1.06937015e+16,\n",
       "  'ehull': 0.047,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Cu',\n",
       "    'a',\n",
       "    '-2.597',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-2.597',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '5.194'],\n",
       "   ['Cu',\n",
       "    'c',\n",
       "    '6.782',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '6.782',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-13.563'],\n",
       "   ['As',\n",
       "    'c',\n",
       "    '29.562',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '29.562',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-59.124']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15811.xml target='_blank' >JVASP-15811</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 7.648,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-15811.zip,https://ndownloader.figshare.com/files/24248054',\n",
       "   'OPT-Bandst,JVASP-15811.zip,https://ndownloader.figshare.com/files/23815808'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-7474',\n",
       "  'search': '-As-Cu'},\n",
       " {'jid': 'JVASP-98295',\n",
       "  'spg_number': '5',\n",
       "  'spg_symbol': 'C2',\n",
       "  'formula': 'AsC3N3',\n",
       "  'formation_energy_peratom': 0.63518,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.387,\n",
       "  'atoms': {'lattice_mat': [[5.626484754792522,\n",
       "     -0.0460141293393902,\n",
       "     0.9788530420014822],\n",
       "    [1.4250642603876194, 5.443219098164623, 0.9788530307202884],\n",
       "    [0.2154760008427257, 0.164923783397151, 8.279656813223177]],\n",
       "   'coords': [[2.8902078183120286, 0.8570534648926345, 6.641996567376232],\n",
       "    [5.684869905070256, 2.9960758352656436, 3.595363427625531],\n",
       "    [6.487583490740213, 4.808274604587472, 3.8361105323570075],\n",
       "    [4.015670743395415, 5.145249072515359, 1.0730724627185466],\n",
       "    [1.036096921344279, 2.8646990713384555, 0.8846275401835725],\n",
       "    [0.9312618263606365, 0.5554929140108513, 6.401249464824918],\n",
       "    [1.674837950753564, 2.2711109357881814, 3.5066654163549926],\n",
       "    [4.637313725754597, 4.538571521692693, 6.730694579794207],\n",
       "    [1.7740924191528622, 2.808066298928069, 8.151666900856812],\n",
       "    [-0.21277885805602426, 0.4766893081724032, 6.217895847195439],\n",
       "    [4.093068871756984, 4.583004022859379, 2.085693110926958],\n",
       "    [2.530491575168778, 1.7283309535637843, 4.080499123941779],\n",
       "    [5.437382115181803, 0.4488081901201859, 3.040614141273548],\n",
       "    [4.937782520813942, 3.5708569918327324, 6.156860874781946]],\n",
       "   'elements': ['As',\n",
       "    'As',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N'],\n",
       "   'abc': [5.711177, 5.711181, 8.284105],\n",
       "   'angles': [78.6522, 78.6521, 74.4834],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.1871,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '35330',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6432,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98295.xml target='_blank' >JVASP-98295</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '5',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.014,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-608317',\n",
       "  'search': '-As-C-N'},\n",
       " {'jid': 'JVASP-48577',\n",
       "  'spg_number': '5',\n",
       "  'spg_symbol': 'C2',\n",
       "  'formula': 'VOF3',\n",
       "  'formation_energy_peratom': -2.62339,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.05,\n",
       "  'atoms': {'lattice_mat': [[5.403434329015716,\n",
       "     0.0580083170737733,\n",
       "     0.0767719046142367],\n",
       "    [-2.4912146565126743, 4.795238902480696, -0.076771901029456],\n",
       "    [0.0682699643025513, -0.0409667023529776, 4.952969006745005]],\n",
       "   'coords': [[0.9713682097432195, 1.5801112231447587, 1.2382424999852086],\n",
       "    [1.909851387377001, 3.066733444779656, 3.7147275000118225],\n",
       "    [0.524438101054994, 2.4053603378012594, 4.716154338501851],\n",
       "    [1.9781208019550738, 1.5330702923436759, 2.7133006614987836],\n",
       "    [1.3847410195782761, 0.03297940816208542, 0.5887961628804068],\n",
       "    [0.8917150903739295, 3.4839633745121796, 2.1177072125519385],\n",
       "    [1.5144709255709112, 4.734053042114434, 4.129706450208827],\n",
       "    [2.688789096666367, 2.4056189476619374, 0.3587777874748555],\n",
       "    [3.567112316990047, 3.502352973032132, 3.2997485497322],\n",
       "    [-0.5883059411898228, 1.2169179309478781, 1.887688837154097]],\n",
       "   'elements': ['V', 'V', 'O', 'O', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [5.404287, 5.40429, 4.95361],\n",
       "   'angles': [91.5985, 88.4016, 116.8447],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 15.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[30.9, 4.6, 21.7, 0.0, 0.7, 0.0],\n",
       "   [4.6, 35.5, 6.6, -0.0, -0.5, 0.0],\n",
       "   [21.7, 6.6, 77.0, -0.0, -1.1, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -7.0, -0.0, 10.7],\n",
       "   [0.7, -0.5, -1.1, -0.0, 8.5, -0.0],\n",
       "   [0.0, 0.0, 0.0, 10.7, -0.0, 11.3]],\n",
       "  'effective_masses_300K': {'p': [7.64, 7.88, 5.21],\n",
       "   'n': [256.11, 104.13, 5.44]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -4.30677,\n",
       "  'epsx': 4.6302,\n",
       "  'epsy': 4.8832,\n",
       "  'epsz': 6.5507,\n",
       "  'mepsx': 3.9581,\n",
       "  'mepsy': 4.1568,\n",
       "  'mepsz': 5.3704,\n",
       "  'modes': [-180.39,\n",
       "   -175.09,\n",
       "   -0.3,\n",
       "   -0.29,\n",
       "   -0.24,\n",
       "   31.05,\n",
       "   37.32,\n",
       "   39.55,\n",
       "   68.23,\n",
       "   77.62,\n",
       "   79.83,\n",
       "   99.59,\n",
       "   124.42,\n",
       "   126.94,\n",
       "   152.05,\n",
       "   157.33,\n",
       "   162.08,\n",
       "   165.58,\n",
       "   166.06,\n",
       "   175.96,\n",
       "   176.16,\n",
       "   176.67,\n",
       "   205.07,\n",
       "   206.97,\n",
       "   228.23,\n",
       "   232.14,\n",
       "   244.48,\n",
       "   245.99,\n",
       "   257.54,\n",
       "   265.39,\n",
       "   280.72,\n",
       "   281.91,\n",
       "   334.4,\n",
       "   334.98,\n",
       "   354.81,\n",
       "   355.2,\n",
       "   368.11,\n",
       "   371.26,\n",
       "   388.53,\n",
       "   389.24,\n",
       "   405.24,\n",
       "   407.3,\n",
       "   432.37,\n",
       "   436.52,\n",
       "   486.6,\n",
       "   488.84,\n",
       "   612.29,\n",
       "   613.77,\n",
       "   632.81,\n",
       "   637.82,\n",
       "   681.03,\n",
       "   693.55,\n",
       "   717.19,\n",
       "   724.4,\n",
       "   755.55,\n",
       "   761.98,\n",
       "   762.71,\n",
       "   774.67,\n",
       "   779.7,\n",
       "   799.41],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 62.658,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.45216,\n",
       "  'dfpt_piezo_max_dij': 31.422635466707987,\n",
       "  'dfpt_piezo_max_dielectric': 32.27198809,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 6.00403325,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 26.26795484,\n",
       "  'max_ir_mode': 3.69,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -456.27666666666664,\n",
       "  'p-Seebeck': 400.46333333333337,\n",
       "  'n-powerfact': 235.28,\n",
       "  'p-powerfact': 548.6066666666667,\n",
       "  'ncond': 1186.3833333333334,\n",
       "  'pcond': 3204.183333333333,\n",
       "  'nkappa': 14488466666666.672,\n",
       "  'pkappa': 34398464000000.01,\n",
       "  'ehull': 0.1171,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '1D-bulk',\n",
       "  'efg': [['V',\n",
       "    'b',\n",
       "    '20.998',\n",
       "    '19.377',\n",
       "    '-54.08',\n",
       "    '19.377',\n",
       "    '41.66',\n",
       "    '32.453',\n",
       "    '-54.08',\n",
       "    '32.453',\n",
       "    '-62.658'],\n",
       "   ['V',\n",
       "    'a',\n",
       "    '-12.988',\n",
       "    '-17.962',\n",
       "    '51.608',\n",
       "    '-17.962',\n",
       "    '-32.145',\n",
       "    '-30.965',\n",
       "    '51.608',\n",
       "    '-30.965',\n",
       "    '45.133'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '12.86',\n",
       "    '-1.317',\n",
       "    '2.923',\n",
       "    '-1.317',\n",
       "    '-29.271',\n",
       "    '2.097',\n",
       "    '2.923',\n",
       "    '2.097',\n",
       "    '16.411'],\n",
       "   ['F',\n",
       "    'c',\n",
       "    '-15.873',\n",
       "    '-9.411',\n",
       "    '-12.675',\n",
       "    '-9.411',\n",
       "    '47.405',\n",
       "    '27.709',\n",
       "    '-12.675',\n",
       "    '27.709',\n",
       "    '-31.531']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48577.xml target='_blank' >JVASP-48577</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '5',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.19,\n",
       "  'poisson': 0.2,\n",
       "  'raw_files': ['FD-ELAST,JVASP-48577.zip,https://ndownloader.figshare.com/files/23068157',\n",
       "   'DFPT,JVASP-48577.zip,https://ndownloader.figshare.com/files/22955720',\n",
       "   'OPT-LOPTICS,JVASP-48577.zip,https://ndownloader.figshare.com/files/24828059',\n",
       "   'OPT-Bandst,JVASP-48577.zip,https://ndownloader.figshare.com/files/23944370',\n",
       "   'TBMBJ,JVASP-48577.zip,https://ndownloader.figshare.com/files/23668904',\n",
       "   'DFT-SCF,JVASP-48577.zip,https://ndownloader.figshare.com/files/23419772'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 23.24,\n",
       "  'shear_modulus_gv': 9.93,\n",
       "  'mbj_bandgap': 2.377,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764285',\n",
       "  'search': '-F-O-V'},\n",
       " {'jid': 'JVASP-91795',\n",
       "  'spg_number': '113',\n",
       "  'spg_symbol': 'P-42_1m',\n",
       "  'formula': 'CN2O',\n",
       "  'formation_energy_peratom': 0.56563,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.852,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, 6.226532899220101],\n",
       "    [4.218150967694575, -0.0, -0.0],\n",
       "    [-0.0, 4.218150967694575, -0.0]],\n",
       "   'coords': [[0.0, 2.109075, 2.254153041999193],\n",
       "    [2.109075, 0.0, 3.972376958000807],\n",
       "    [3.752289028794696, 1.643214028794697, 1.0370578319746873],\n",
       "    [2.5749359712053033, 3.752289028794696, 5.18947216802531],\n",
       "    [0.46586097120530445, 2.5749359712053033, 1.0370578319746873],\n",
       "    [1.643214028794697, 0.46586097120530445, 5.18947216802531],\n",
       "    [0.0, 2.109075, 3.4570613264360857],\n",
       "    [2.109075, 0.0, 2.769468673563912]],\n",
       "   'elements': ['C', 'C', 'N', 'N', 'N', 'N', 'O', 'O'],\n",
       "   'abc': [6.22653, 4.21815, 4.21815],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.67423,\n",
       "  'epsx': 2.8419,\n",
       "  'epsy': 2.8419,\n",
       "  'epsz': 3.8013,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.068,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91795.xml target='_blank' >JVASP-91795</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '113',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 1.679,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078789',\n",
       "  'search': '-C-N-O'},\n",
       " {'jid': 'JVASP-39287',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'K3Sn',\n",
       "  'formation_energy_peratom': -0.14294,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.351331945578483, 4.351331945578483],\n",
       "    [4.351331945578483, 0.0, 4.351331945578483],\n",
       "    [4.351331945578483, 4.351331945578483, 0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.35133, 4.35133, 4.35133],\n",
       "    [2.175665, 2.175665, 2.175665],\n",
       "    [6.526986297340022, 6.526986297340022, 6.526986297340022]],\n",
       "   'elements': ['K', 'K', 'K', 'Sn'],\n",
       "   'abc': [6.15371, 6.15371, 6.15371],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.912,\n",
       "  'spillage': 0.424,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 0.0113,\n",
       "  'maxdiff_bz': 0.0823,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.64252,\n",
       "  'epsx': 37.1747,\n",
       "  'epsy': 37.1747,\n",
       "  'epsz': 37.1747,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.30400000000000005,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 55.51,\n",
       "  'p-Seebeck': 51.38,\n",
       "  'n-powerfact': 1443.87,\n",
       "  'p-powerfact': 1273.29,\n",
       "  'ncond': 468648.81,\n",
       "  'pcond': 482282.73,\n",
       "  'nkappa': 525968399999999.94,\n",
       "  'pkappa': 537833190000000.06,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-39287.xml target='_blank' >JVASP-39287</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.378,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-39287.zip,https://ndownloader.figshare.com/files/24300458',\n",
       "   'OPT-Bandst,JVASP-39287.zip,https://ndownloader.figshare.com/files/23913092',\n",
       "   'DFT-SCF,JVASP-39287.zip,https://ndownloader.figshare.com/files/23356628'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-973614',\n",
       "  'search': '-K-Sn'},\n",
       " {'jid': 'JVASP-37056',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ti2AlZn',\n",
       "  'formation_energy_peratom': -0.00281,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.199840264273216, 3.199840264273216, 0.0],\n",
       "    [3.199840264273216, -0.0, -3.199840264273216],\n",
       "    [-0.0, 3.199840264273216, -3.199840264273216]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.79976, 4.79976, -4.79976],\n",
       "    [1.59992, 1.59992, -1.59992],\n",
       "    [3.19984, 3.19984, -3.19984]],\n",
       "   'elements': ['Ti', 'Ti', 'Al', 'Zn'],\n",
       "   'abc': [4.525257, 4.525257, 4.525257],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.126,\n",
       "  'spillage': 0.127,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 0.4572,\n",
       "  'maxdiff_bz': 0.5464,\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -2.58768,\n",
       "  'epsx': 170.1078,\n",
       "  'epsy': 170.1078,\n",
       "  'epsz': 170.1078,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.5319999999999996,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 7.63,\n",
       "  'p-Seebeck': 7.56,\n",
       "  'n-powerfact': 189.86,\n",
       "  'p-powerfact': 186.33,\n",
       "  'ncond': 3257309.2999999993,\n",
       "  'pcond': 3263989.9,\n",
       "  'nkappa': 4687114700000000.0,\n",
       "  'pkappa': 4691378500000000.0,\n",
       "  'ehull': 0.2994,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37056.xml target='_blank' >JVASP-37056</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.767,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-37056.zip,https://ndownloader.figshare.com/files/24290606',\n",
       "   'OPT-Bandst,JVASP-37056.zip,https://ndownloader.figshare.com/files/23885561',\n",
       "   'DFT-SCF,JVASP-37056.zip,https://ndownloader.figshare.com/files/23353190'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-999072',\n",
       "  'search': '-Al-Ti-Zn'},\n",
       " {'jid': 'JVASP-86206',\n",
       "  'spg_number': '11',\n",
       "  'spg_symbol': 'P2_1/m',\n",
       "  'formula': 'H3AuC2NCl',\n",
       "  'formation_energy_peratom': -0.03986,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.442,\n",
       "  'atoms': {'lattice_mat': [[4.030958925357604, 0.0, -0.2339686463243243],\n",
       "    [0.0, 6.188351240061252, 0.0],\n",
       "    [0.0091978635069515, 0.0, 9.06189452018415]],\n",
       "   'coords': [[2.8957858348879184, 3.469001024827242, 0.9783738384871711],\n",
       "    [1.4669251246219035, 4.375233839767805, 0.36611345452247895],\n",
       "    [1.1407025895639094, 2.1810925858862036, 7.849032649599809],\n",
       "    [1.1443741651120836, 0.37482602482723715, 7.849546161512833],\n",
       "    [2.5732348753780996, 1.2810588397678038, 8.461806545477518],\n",
       "    [2.8994574104360917, 5.2752675858861995, 0.9788873504001874],\n",
       "    [0.5657859207437599, 4.374416143552422, 5.26669330118831],\n",
       "    [3.474374079256244, 1.2802411435524217, 3.5612266988116974],\n",
       "    [2.7347346749188914, 1.2801875089510104, 5.333758159423947],\n",
       "    [1.3054253250811105, 4.37436250895101, 3.494161840576064],\n",
       "    [1.7596645132500683, 1.279177608012347, 7.720537047195986],\n",
       "    [2.2804954867499334, 4.373352608012349, 1.107382952804018],\n",
       "    [1.73620420976337, 4.374016877653561, 2.4126481552303236],\n",
       "    [2.3039557902366297, 1.2798418776535634, 6.415271844769741],\n",
       "    [0.32045018939564335, 1.279674639549361, 1.676801681601984],\n",
       "    [3.7197098106043542, 4.373849639549355, 7.151118318398009]],\n",
       "   'elements': ['H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'Au',\n",
       "    'Au',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'N',\n",
       "    'N',\n",
       "    'Cl',\n",
       "    'Cl'],\n",
       "   'abc': [4.037744, 6.18835, 9.061895],\n",
       "   'angles': [90.0, 93.2637, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.05,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[20.7, 6.8, 5.2, 0.0, -1.9, -0.0],\n",
       "   [6.8, 13.3, 14.5, 0.0, 0.5, -0.0],\n",
       "   [5.2, 14.5, 42.3, 0.0, 15.4, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 5.7, 0.0, -2.2],\n",
       "   [-1.9, 0.5, 15.4, 0.0, 11.5, 0.0],\n",
       "   [-0.0, -0.0, 0.0, -2.2, 0.0, 2.7]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.27541,\n",
       "  'epsx': 3.4653,\n",
       "  'epsy': 3.321,\n",
       "  'epsz': 4.9603,\n",
       "  'mepsx': 2.8751,\n",
       "  'mepsy': 2.7458,\n",
       "  'mepsz': 3.9146,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '152108',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2979,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86206.xml target='_blank' >JVASP-86206</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '11',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.018,\n",
       "  'poisson': 0.33,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86206.zip,https://ndownloader.figshare.com/files/25258829',\n",
       "   'OPT-Bandst,JVASP-86206.zip,https://ndownloader.figshare.com/files/24006863',\n",
       "   'TBMBJ,JVASP-86206.zip,https://ndownloader.figshare.com/files/23704538',\n",
       "   'DFT-SCF,JVASP-86206.zip,https://ndownloader.figshare.com/files/23566925'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 14.37,\n",
       "  'shear_modulus_gv': 7.3,\n",
       "  'mbj_bandgap': 3.941,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-569084',\n",
       "  'search': '-Au-C-Cl-H-N'},\n",
       " {'jid': 'JVASP-91990',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'Re3Ni',\n",
       "  'formation_energy_peratom': -0.10911,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.425588570788764, -2.002147281e-06, -0.0],\n",
       "    [-2.7127957871670594, 4.698688381589673, 0.0],\n",
       "    [0.0, -0.0, 4.380731044828638]],\n",
       "   'coords': [[4.068529721153869, 0.783494041013333, 3.285543119270011],\n",
       "    [1.3570721753425994, 0.7834987397030195, 3.285543119270011],\n",
       "    [2.7127943802835484, 3.131687821903638, 3.285543119270011],\n",
       "    [-1.355737008353876, 3.91519126029668, 1.0951825],\n",
       "    [1.3557368142274089, 3.9151865616069594, 1.0951825],\n",
       "    [1.045316457205098e-06, 1.5669927807163524, 1.0951825],\n",
       "    [2.7127960461399927, 1.5662190363900057, 1.0951825],\n",
       "    [4.805049998966382e-06, 3.132461566229985, 3.285543119270011]],\n",
       "   'elements': ['Re', 'Re', 'Re', 'Re', 'Re', 'Re', 'Ni', 'Ni'],\n",
       "   'abc': [5.42559, 5.425585, 4.38073],\n",
       "   'angles': [90.0, 90.0, 120.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -7.38335,\n",
       "  'epsx': 138.1815,\n",
       "  'epsy': 138.1808,\n",
       "  'epsz': 149.6104,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91990.xml target='_blank' >JVASP-91990</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 18.358,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-862604',\n",
       "  'search': '-Ni-Re'},\n",
       " {'jid': 'JVASP-12124',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'ZnCu3H6Cl2O6',\n",
       "  'formation_energy_peratom': -0.91034,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.248,\n",
       "  'atoms': {'lattice_mat': [[6.323009615144535, -0.0, -0.0],\n",
       "    [-3.1615048075722676, 5.475886330498066, 0.0],\n",
       "    [-0.0, -0.0, 5.723303797645416]],\n",
       "   'coords': [[0.0, 0.0, 2.86165],\n",
       "    [-1.58075, 2.737945, 2.86165],\n",
       "    [3.161505, 0.0, 2.86165],\n",
       "    [1.580755, 2.737945, 2.86165],\n",
       "    [3.16150484829496, 3.296266695832866, 1.0001735709174686],\n",
       "    [1.27390236829008, 4.386075609971437, 4.723126429082533],\n",
       "    [5.1517050365961174e-06, 2.179623304167136, 4.723126429082533],\n",
       "    [4.435398035485139, 1.0898143900285613, 1.0001735709174686],\n",
       "    [-1.273888035485138, 4.386075609971437, 4.723126429082533],\n",
       "    [1.8876076317099217, 1.0898143900285613, 1.0001735709174686],\n",
       "    [1.7183003029212303e-07, 3.650595158629982, 0.6955612280122102],\n",
       "    [3.161509828169969, 1.8252948413700174, 5.027738771987789],\n",
       "    [3.1615082296810635, 3.537075646580109, 1.9620047916739431],\n",
       "    [1.4824474630146296, 4.506482823290056, 3.761295208326054],\n",
       "    [4.643949233333567, 0.9694071767099454, 1.9620047916739431],\n",
       "    [1.67906253698537, 0.9694071767099454, 1.9620047916739431],\n",
       "    [-1.4824392333335683, 4.506482823290056, 3.761295208326054],\n",
       "    [1.7703189379286463e-06, 1.9388143534198903, 3.761295208326054]],\n",
       "   'elements': ['Zn',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.32301, 6.32301, 5.7233],\n",
       "   'angles': [90.0, 90.0, 119.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.916,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[101.7, 47.3, 25.9, 0.0, 0.3, -0.0],\n",
       "   [47.3, 101.7, 25.9, 0.0, -0.3, 0.0],\n",
       "   [25.9, 25.9, 62.9, -0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, 27.2, 0.0, 0.3],\n",
       "   [0.3, -0.3, 0.0, -0.0, 18.9, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.3, 0.0, 18.9]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.06], 'n': [0.0, 0.0, 0.06]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -2.92419,\n",
       "  'epsx': 27.698,\n",
       "  'epsy': 27.698,\n",
       "  'epsz': 5.549,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.28,\n",
       "   -0.28,\n",
       "   -0.22,\n",
       "   84.4,\n",
       "   84.4,\n",
       "   97.49,\n",
       "   102.11,\n",
       "   102.11,\n",
       "   111.52,\n",
       "   111.52,\n",
       "   122.52,\n",
       "   122.52,\n",
       "   146.86,\n",
       "   154.05,\n",
       "   163.53,\n",
       "   182.44,\n",
       "   216.63,\n",
       "   216.63,\n",
       "   223.94,\n",
       "   223.94,\n",
       "   290.22,\n",
       "   295.75,\n",
       "   295.75,\n",
       "   333.05,\n",
       "   359.81,\n",
       "   359.81,\n",
       "   372.27,\n",
       "   379.44,\n",
       "   379.44,\n",
       "   417.81,\n",
       "   417.81,\n",
       "   450.19,\n",
       "   451.03,\n",
       "   459.02,\n",
       "   459.2,\n",
       "   459.2,\n",
       "   743.05,\n",
       "   743.05,\n",
       "   763.99,\n",
       "   763.99,\n",
       "   803.53,\n",
       "   827.35,\n",
       "   853.73,\n",
       "   870.5,\n",
       "   870.5,\n",
       "   888.06,\n",
       "   888.06,\n",
       "   906.0,\n",
       "   3379.41,\n",
       "   3379.41,\n",
       "   3381.36,\n",
       "   3381.36,\n",
       "   3408.16,\n",
       "   3415.07],\n",
       "  'magmom_outcar': 2.81,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.02,\n",
       "  'avg_hole_mass': 0.02,\n",
       "  'icsd': '162099',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -135.58666666666667,\n",
       "  'p-Seebeck': 89.40000000000002,\n",
       "  'n-powerfact': 75.02666666666666,\n",
       "  'p-powerfact': 368.3266666666666,\n",
       "  'ncond': 8663.95,\n",
       "  'pcond': 12312.51333333333,\n",
       "  'nkappa': 61707406066666.68,\n",
       "  'pkappa': 65557993033333.336,\n",
       "  'ehull': 0.0256,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-12124.xml target='_blank' >JVASP-12124</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.595,\n",
       "  'poisson': 0.29,\n",
       "  'raw_files': ['FD-ELAST,JVASP-12124.zip,https://ndownloader.figshare.com/files/22992317',\n",
       "   'OPT-LOPTICS,JVASP-12124.zip,https://ndownloader.figshare.com/files/24235481',\n",
       "   'OPT-Bandst,JVASP-12124.zip,https://ndownloader.figshare.com/files/23780405',\n",
       "   'TBMBJ,JVASP-12124.zip,https://ndownloader.figshare.com/files/23579498',\n",
       "   'DFT-SCF,JVASP-12124.zip,https://ndownloader.figshare.com/files/23188985'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 51.61,\n",
       "  'shear_modulus_gv': 24.15,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-560161',\n",
       "  'search': '-Cl-Cu-H-O-Zn'},\n",
       " {'jid': 'JVASP-15113',\n",
       "  'spg_number': '87',\n",
       "  'spg_symbol': 'I4/m',\n",
       "  'formula': 'UCr4C4',\n",
       "  'formation_energy_peratom': -0.23004,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.9336523091240996,\n",
       "     4.010097e-10,\n",
       "     0.8043747773353191],\n",
       "    [1.466825649281394, 5.6154074189487275, 0.4021873977045409],\n",
       "    [-0.018051042598061, -1.05203272e-08, 5.817715086676831]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.126070578821358, 1.045483512993169, 3.749728757566595],\n",
       "    [2.2563594211786424, 4.56992648700683, 3.2745512424334056],\n",
       "    [1.1903700730314186, 2.5613461752854607, 1.4104574333280757],\n",
       "    [3.192059926968582, 3.054063824714539, 5.613822566671923],\n",
       "    [2.7258671956076426, 3.747582272343887, 1.5621910519671323],\n",
       "    [1.6565628043923568, 1.8678277276561108, 5.462088948032869],\n",
       "    [3.4095128366476506, 4.829622550754427, 4.820750467081473],\n",
       "    [0.9729171633523496, 0.7857874492455726, 2.203529532918526]],\n",
       "   'elements': ['U', 'Cr', 'Cr', 'Cr', 'Cr', 'C', 'C', 'C', 'C'],\n",
       "   'abc': [3.041926, 5.817747, 5.817748],\n",
       "   'angles': [86.0808, 74.8448, 74.8447],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.709,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[394.8, 158.8, 153.0, -17.9, -0.0, 0.0],\n",
       "   [158.8, 394.8, 153.0, 17.9, -0.0, 0.0],\n",
       "   [153.0, 153.0, 329.1, 0.0, -0.0, 0.0],\n",
       "   [-17.9, 17.9, 0.0, 99.9, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 127.6, -0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -0.0, 127.6]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 950,\n",
       "  'optb88vdw_total_energy': -7.51468,\n",
       "  'epsx': 178.5577,\n",
       "  'epsy': 161.9268,\n",
       "  'epsz': 163.1772,\n",
       "  'mepsx': 208.0873,\n",
       "  'mepsy': 196.2263,\n",
       "  'mepsz': 195.3813,\n",
       "  'modes': [-0.06,\n",
       "   -0.02,\n",
       "   -0.02,\n",
       "   74.67,\n",
       "   101.95,\n",
       "   120.68,\n",
       "   146.75,\n",
       "   152.52,\n",
       "   158.83,\n",
       "   159.53,\n",
       "   168.94,\n",
       "   211.49,\n",
       "   222.87,\n",
       "   228.58,\n",
       "   237.41,\n",
       "   240.31,\n",
       "   245.97,\n",
       "   246.41,\n",
       "   277.63,\n",
       "   289.32,\n",
       "   306.32,\n",
       "   328.25,\n",
       "   350.76,\n",
       "   490.03,\n",
       "   527.0,\n",
       "   529.74,\n",
       "   545.03,\n",
       "   584.98,\n",
       "   593.26,\n",
       "   598.95,\n",
       "   601.22,\n",
       "   607.68,\n",
       "   610.19,\n",
       "   619.16,\n",
       "   623.81,\n",
       "   689.37,\n",
       "   710.76,\n",
       "   714.79,\n",
       "   724.25,\n",
       "   729.78,\n",
       "   732.86],\n",
       "  'magmom_outcar': 0.6639999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '60822,40319',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -6.326666666666667,\n",
       "  'p-Seebeck': -6.4366666666666665,\n",
       "  'n-powerfact': 58.14666666666667,\n",
       "  'p-powerfact': 57.10999999999999,\n",
       "  'ncond': 1244679.3566666667,\n",
       "  'pcond': 1243932.2666666668,\n",
       "  'nkappa': 1697824033333333.8,\n",
       "  'pkappa': 1699245699999999.8,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['C',\n",
       "    'h',\n",
       "    '-3.216',\n",
       "    '1.613',\n",
       "    '-0.604',\n",
       "    '1.613',\n",
       "    '4.396',\n",
       "    '-5.882',\n",
       "    '-0.604',\n",
       "    '-5.882',\n",
       "    '-1.18'],\n",
       "   ['Cr',\n",
       "    'h',\n",
       "    '13.883',\n",
       "    '2.788',\n",
       "    '15.784',\n",
       "    '2.788',\n",
       "    '25.478',\n",
       "    '-10.169',\n",
       "    '15.784',\n",
       "    '-10.169',\n",
       "    '-39.361'],\n",
       "   ['U',\n",
       "    'a',\n",
       "    '245.945',\n",
       "    '-0.0',\n",
       "    '105.099',\n",
       "    '-0.0',\n",
       "    '-137.379',\n",
       "    '0.003',\n",
       "    '105.099',\n",
       "    '0.003',\n",
       "    '-108.565']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15113.xml target='_blank' >JVASP-15113</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '87',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 8.553,\n",
       "  'poisson': 0.29,\n",
       "  'raw_files': ['FD-ELAST,JVASP-15113.zip,https://ndownloader.figshare.com/files/22984883',\n",
       "   'OPT-LOPTICS,JVASP-15113.zip,https://ndownloader.figshare.com/files/24247313',\n",
       "   'OPT-Bandst,JVASP-15113.zip,https://ndownloader.figshare.com/files/23788703',\n",
       "   'TBMBJ,JVASP-15113.zip,https://ndownloader.figshare.com/files/23611343'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 227.59,\n",
       "  'shear_modulus_gv': 114.61,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-2971',\n",
       "  'search': '-C-Cr-U'},\n",
       " {'jid': 'JVASP-86028',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'ScCr2AgH4O10',\n",
       "  'formation_energy_peratom': -1.72065,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.328,\n",
       "  'atoms': {'lattice_mat': [[5.625995908710941,\n",
       "     0.0044147996669545,\n",
       "     -0.0281314101487039],\n",
       "    [-2.8011383603308, 4.92124929459042, -2.1301765343274845],\n",
       "    [-0.0120093180877884, -0.0341608101059723, 7.32299349098281]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.9185218539282984, 1.1574714300521567, 1.804295541501763],\n",
       "    [-0.10567185392830333, 3.734028569947844, 3.3603844584982325],\n",
       "    [-0.006005, -0.01708, 3.661495],\n",
       "    [-0.03543219809849192, 2.385588636212122, 5.94645651013814],\n",
       "    [2.7216008042592135, 2.1223535973629377, 4.911544142488255],\n",
       "    [2.848282198098491, 2.5059113637878747, -0.7817765101381398],\n",
       "    [0.09124919574078913, 2.7691464026370607, 0.25313585751174106],\n",
       "    [-1.6395690272151675, 4.495461335217137, 3.477051514669142],\n",
       "    [2.7478857844660025, 2.826271396719948, 5.616494207404844],\n",
       "    [0.06496421553399444, 2.0652286032800515, -0.45181420740484646],\n",
       "    [2.581479537625687, 1.451203090331793, 3.3671758102067932],\n",
       "    [4.452419027215167, 0.3960386647828597, 1.687628485330858],\n",
       "    [1.0945596925895464, 4.733323534257059, 3.9912832973148165],\n",
       "    [1.7182903074104512, 0.15817646574294358, 1.1733967026851821],\n",
       "    [-0.1515808838397963, 2.3162911825430768, 4.1974845378523975],\n",
       "    [2.9644308838397966, 2.5752088174569256, 0.9671954621475987],\n",
       "    [0.23137046237431588, 3.4402969096682026, 1.797504189793213]],\n",
       "   'elements': ['Sc',\n",
       "    'Cr',\n",
       "    'Cr',\n",
       "    'Ag',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.626072, 6.050021, 7.32308],\n",
       "   'angles': [110.8011, 90.3806, 117.4254],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 33.3,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.14432,\n",
       "  'epsx': 6.061,\n",
       "  'epsy': 6.1995,\n",
       "  'epsz': 5.8727,\n",
       "  'mepsx': 5.2164,\n",
       "  'mepsy': 5.4472,\n",
       "  'mepsz': 4.9924,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '156676',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0082,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86028.xml target='_blank' >JVASP-86028</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 3.452,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86028.zip,https://ndownloader.figshare.com/files/25257641',\n",
       "   'OPT-Bandst,JVASP-86028.zip,https://ndownloader.figshare.com/files/24010829',\n",
       "   'TBMBJ,JVASP-86028.zip,https://ndownloader.figshare.com/files/23704436',\n",
       "   'DFT-SCF,JVASP-86028.zip,https://ndownloader.figshare.com/files/23566511'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 1.292,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-566713',\n",
       "  'search': '-Ag-Cr-H-O-Sc'},\n",
       " {'jid': 'JVASP-28637',\n",
       "  'spg_number': '156',\n",
       "  'spg_symbol': 'P3m1',\n",
       "  'formula': 'Mo3WSe4S4',\n",
       "  'formation_energy_peratom': -0.75198,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.676,\n",
       "  'atoms': {'lattice_mat': [[3.257830635125446,\n",
       "     -7.8648423546e-06,\n",
       "     -2.62713918133e-05],\n",
       "    [-1.6289216377775508, 2.8213631541494677, -9.8817726286e-06],\n",
       "    [-0.0002815714449456, -0.0004296822763809, 34.26574726358855]],\n",
       "   'coords': [[-2.305265190063478e-05, 1.8807653511957, 3.246542688497847],\n",
       "    [-0.00013252149191816302, 1.880657401147741, 16.086156856916364],\n",
       "    [1.6287246334610745, 0.9402609120284312, 22.49953212029063],\n",
       "    [1.6288289540479437, 0.9403686519308289, 9.666121975547721],\n",
       "    [-7.596000640887516e-05, 1.8808303475482009, 11.37463412706199],\n",
       "    [-0.00017419438046977433, 1.8806627225044465, 24.19594560455688],\n",
       "    [-9.355753871076623e-05, 1.8808190645082634, 7.957669257896963],\n",
       "    [-0.00020655965851617576, 1.880773880973001, 20.801321960703756],\n",
       "    [1.6288745838264334, 0.9402213780033275, 1.7020999487240849],\n",
       "    [1.628770202470189, 0.940201376625109, 14.540037798479833],\n",
       "    [1.6289081334281181, 0.9403996455251021, 4.7929418804695185],\n",
       "    [1.6287936312241615, 0.9402005063798665, 17.632387561884777]],\n",
       "   'elements': ['Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'W',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [3.25783, 3.257829, 34.26575],\n",
       "   'angles': [90.0006, 90.001, 120.0003],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[-2.3346380000049666e-05,\n",
       "    1.6287229641799998,\n",
       "    -7.51046800001535e-05,\n",
       "    -9.442151999997365e-05,\n",
       "    1.62887499125,\n",
       "    1.6289067463299998],\n",
       "   [1.8807647855599998,\n",
       "    0.9402621274899999,\n",
       "    1.88082924602,\n",
       "    1.88081852002,\n",
       "    0.9402212289099999,\n",
       "    0.94039968621],\n",
       "   [3.2465260836399996,\n",
       "    22.499519165109998,\n",
       "    11.37463610803,\n",
       "    7.957655518939999,\n",
       "    1.7020935341999999,\n",
       "    4.79293271325],\n",
       "   [-0.00013315117999987807,\n",
       "    1.6288294604699995,\n",
       "    -0.00017335744999984583,\n",
       "    -0.00020751730000005038,\n",
       "    1.6287700867599997,\n",
       "    1.62879368526],\n",
       "   [1.88065726731,\n",
       "    0.94036956792,\n",
       "    1.8806627088999999,\n",
       "    1.8807730208499998,\n",
       "    0.94020119372,\n",
       "    0.9402018867599998],\n",
       "   [16.08614246846,\n",
       "    9.666104881069998,\n",
       "    24.195954582769996,\n",
       "    20.801315261739997,\n",
       "    14.540030896449998,\n",
       "    17.632377770149997]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -5.02489,\n",
       "  'epsx': 12.6888,\n",
       "  'epsy': 12.6888,\n",
       "  'epsz': 7.6648,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.07514,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 12.41661219,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 12.22142363,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 0.7678575,\n",
       "  'max_ir_mode': 0.05,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0885,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28637.xml target='_blank' >JVASP-28637</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '156',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.828,\n",
       "  'poisson': 0.31,\n",
       "  'raw_files': ['DFPT,JVASP-28637.zip,https://ndownloader.figshare.com/files/22950782',\n",
       "   'OPT-LOPTICS,JVASP-28637.zip,https://ndownloader.figshare.com/files/24276896',\n",
       "   'OPT-Bandst,JVASP-28637.zip,https://ndownloader.figshare.com/files/23871728',\n",
       "   'DFT-SCF,JVASP-28637.zip,https://ndownloader.figshare.com/files/23310230'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 6.79,\n",
       "  'shear_modulus_gv': 2.91,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1027129',\n",
       "  'search': '-Mo-S-Se-W'},\n",
       " {'jid': 'JVASP-86275',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'SmOs2',\n",
       "  'formation_energy_peratom': -0.2713,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.354823791716157, -0.0, 0.0],\n",
       "    [-2.6774118958580786, 4.637414304430216, 0.0],\n",
       "    [-0.0, -0.0, 9.048079342491635]],\n",
       "   'coords': [[-2.6774099741868203e-06, 3.091608212469985, 3.9338762305850317],\n",
       "    [2.6774126774099742, 1.545801787530015, 5.114203769414969],\n",
       "    [2.6774126774099742, 1.545801787530015, 8.457916230585031],\n",
       "    [-2.6774099741868203e-06, 3.091608212469985, 0.5901637694149696],\n",
       "    [1.9274496446413557e-14, 1.5814747268956881, 6.786060000000001],\n",
       "    [-1.3078126659707772, 3.8466726365521393, 6.786060000000001],\n",
       "    [1.3695973340291845, 0.7907373634478608, 2.26202],\n",
       "    [2.677409999999981, 3.055935273104311, 2.26202],\n",
       "    [1.307812665970815, 3.8466726365521393, 6.786060000000001],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [3.9852226659707775, 0.7907373634478608, 2.26202],\n",
       "    [0.0, 0.0, 4.52404]],\n",
       "   'elements': ['Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Os',\n",
       "    'Os',\n",
       "    'Os',\n",
       "    'Os',\n",
       "    'Os',\n",
       "    'Os',\n",
       "    'Os',\n",
       "    'Os'],\n",
       "   'abc': [5.35482, 5.35482, 9.04808],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -6.24721,\n",
       "  'epsx': 201.4602,\n",
       "  'epsy': 201.4603,\n",
       "  'epsz': 134.6491,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '150521',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86275.xml target='_blank' >JVASP-86275</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 15.692,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86275.zip,https://ndownloader.figshare.com/files/25259297',\n",
       "   'OPT-Bandst,JVASP-86275.zip,https://ndownloader.figshare.com/files/24007301',\n",
       "   'DFT-SCF,JVASP-86275.zip,https://ndownloader.figshare.com/files/23567108'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570007',\n",
       "  'search': '-Os-Sm'},\n",
       " {'jid': 'JVASP-42805',\n",
       "  'spg_number': '1',\n",
       "  'spg_symbol': 'P1',\n",
       "  'formula': 'Ni6OF11',\n",
       "  'formation_energy_peratom': -1.66742,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.15,\n",
       "  'atoms': {'lattice_mat': [[4.647173727817707,\n",
       "     0.0117717235816957,\n",
       "     0.0074388623287883],\n",
       "    [0.0555485159745513, 5.583665171553937, -0.022971366001413],\n",
       "    [0.0577777715608094, 0.4526119406633543, 7.733416972491114]],\n",
       "   'coords': [[2.5011221281264535, 3.1749050401729755, 7.677982326637509],\n",
       "    [2.33735774100526, 1.0982426586297886, 2.5934317027149953],\n",
       "    [2.4068175018189293, 4.959182542622491, 5.131374722745186],\n",
       "    [0.0793759457068259, 3.8609812470481923, 2.534934741364698],\n",
       "    [4.629797009465773, 2.194969532047478, 5.260726605459327],\n",
       "    [4.648685144507118, 0.545922996204789, 7.720514776922247],\n",
       "    [3.8132282188368674, 2.06173147936077, 6.955267789533186],\n",
       "    [0.9725372619594992, 0.5483064979106936, 5.936540670860531],\n",
       "    [1.4244082832064513, 1.1835293341007112, 0.7953319712045025],\n",
       "    [1.4984507036933816, 3.3333828709408797, 5.915842662599357],\n",
       "    [1.4856301668933036, 5.045922000113423, 3.3326179162532927],\n",
       "    [3.8017006511679448, 5.50639561429112, 1.780849275402778],\n",
       "    [3.2552130041690175, 2.7256037984947596, 1.8058363886925748],\n",
       "    [3.3457147751500207, 4.858282274225847, 6.924216635841147],\n",
       "    [0.9334874395184338, 2.253646464264395, 3.396285662849896],\n",
       "    [3.8025108018286438, 3.7950335449851145, 4.356795471838263],\n",
       "    [3.2882216825683757, 0.9839323086423062, 4.368640186460086],\n",
       "    [0.9738360764477887, 3.969128640374285, 0.7224455460004287]],\n",
       "   'elements': ['Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.647191, 5.583994, 7.746869],\n",
       "   'angles': [86.8822, 89.4726, 89.2853],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.01], 'n': [0.0, 0.0, 0.01]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1550,\n",
       "  'optb88vdw_total_energy': -2.18511,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 12.600999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0033333333333333335,\n",
       "  'avg_hole_mass': 0.0033333333333333335,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -66.75666666666666,\n",
       "  'p-Seebeck': 128.46666666666667,\n",
       "  'n-powerfact': 113.82333333333334,\n",
       "  'p-powerfact': 322.90333333333336,\n",
       "  'ncond': 7803.040000000001,\n",
       "  'pcond': 10434.349999999999,\n",
       "  'nkappa': 61213429333333.35,\n",
       "  'pkappa': 62621965666666.69,\n",
       "  'ehull': 0.0295,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42805.xml target='_blank' >JVASP-42805</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '1',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 4.775,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-42805.zip,https://ndownloader.figshare.com/files/23368352'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-853157',\n",
       "  'search': '-F-Ni-O'},\n",
       " {'jid': 'JVASP-97680',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'YMg2Cu9',\n",
       "  'formation_energy_peratom': -0.21572,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.98527099388247, -2.61898e-11, -0.0],\n",
       "    [-2.492635491986605, 4.317371324839486, 0.0],\n",
       "    [0.0, -0.0, 16.123095150127014]],\n",
       "   'coords': [[-3.3582596845808867e-06, 2.8782466810578913, 12.092325],\n",
       "    [2.4926333582596842, 1.439123318942109, 4.030775],\n",
       "    [-3.3582596845808867e-06, 2.8782466810578913, 8.601753157838344],\n",
       "    [2.4926333582596842, 1.439123318942109, 7.521346842161653],\n",
       "    [-3.3582596845808867e-06, 2.8782466810578913, 15.582896842161658],\n",
       "    [2.4926333582596842, 1.439123318942109, 0.5402031578383462],\n",
       "    [-3.3582596845808867e-06, 2.8782466810578913, 4.030775],\n",
       "    [1.2345588015120557, 3.5910218474149085, 6.08286608899707],\n",
       "    [1.2580711984879458, 0.7263481525850916, 14.14441608899707],\n",
       "    [2.492631682385676, 2.864673694829849, 10.04023391100293],\n",
       "    [3.727197119126324, 0.7263481525850916, 14.14441608899707],\n",
       "    [2.492631682385676, 2.864673694829849, 14.14441608899707],\n",
       "    [-1.2345671191263246, 3.591021847414909, 1.9786839110029297],\n",
       "    [1.2345588015120557, 3.5910218474149085, 1.9786839110029297],\n",
       "    [3.727197119126324, 0.7263481525850916, 10.04023391100293],\n",
       "    [-1.6823856771723543e-06, 1.452696305170153, 1.9786839110029297],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 4.030775],\n",
       "    [0.0, 0.0, 12.092325],\n",
       "    [-1.6823856771723543e-06, 1.452696305170153, 6.08286608899707],\n",
       "    [-1.2345671191263246, 3.591021847414909, 6.08286608899707],\n",
       "    [2.4926333582596842, 1.439123318942109, 12.092325],\n",
       "    [1.2580711984879458, 0.7263481525850916, 10.04023391100293],\n",
       "    [0.0, 0.0, 8.06155]],\n",
       "   'elements': ['Y',\n",
       "    'Y',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu'],\n",
       "   'abc': [4.98527, 4.985272, 16.1231],\n",
       "   'angles': [90.0, 90.0, 120.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.07245,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '245208',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97680.xml target='_blank' >JVASP-97680</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 6.789,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-13218',\n",
       "  'search': '-Cu-Mg-Y'},\n",
       " {'jid': 'JVASP-42301',\n",
       "  'spg_number': '31',\n",
       "  'spg_symbol': 'Pmn2_1',\n",
       "  'formula': 'LiMnPH2O5',\n",
       "  'formation_energy_peratom': -1.76398,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.913,\n",
       "  'atoms': {'lattice_mat': [[4.77741775582071, 0.0, 0.0],\n",
       "    [0.0, 5.616467005977808, 0.0],\n",
       "    [0.0, 0.0, 8.215351899807501]],\n",
       "   'coords': [[2.377381154607541, 0.0, 4.673534756049565],\n",
       "    [-0.011328845392459388, 2.808235, 3.541815243950439],\n",
       "    [2.9942302914537686, 0.0, 8.04928245266774],\n",
       "    [0.6055202914537658, 2.808235, 0.1660675473322634],\n",
       "    [0.9025951450354646, 0.0, 1.8653360063636413],\n",
       "    [3.2913051450354667, 2.808235, 6.350013993636361],\n",
       "    [3.1812478056273075, 3.5961814209648604, 1.765567464711889],\n",
       "    [0.7925378056273055, 4.8285235790351395, 6.449782535288113],\n",
       "    [0.7925378056273055, 0.7879464209648618, 6.449782535288113],\n",
       "    [3.1812478056273075, 2.0202885790351353, 1.765567464711889],\n",
       "    [3.982987905078315, 4.0491076390887795, 7.04264106057685],\n",
       "    [1.1371429853309794, 0.0, 3.372180222694673],\n",
       "    [4.181644674007852, 0.0, 1.540574727644705],\n",
       "    [1.398802998233159, 0.0, 6.363457808468296],\n",
       "    [1.5942779050783102, 1.2408726390887854, 1.1727089394231551],\n",
       "    [3.982987905078315, 1.5673623609112126, 7.04264106057685],\n",
       "    [3.7875129982331566, 2.808235, 1.8518921915317053],\n",
       "    [3.5258529853309812, 2.808235, 4.843169777305328],\n",
       "    [1.7929346740078507, 2.808235, 6.674775272355294],\n",
       "    [1.5942779050783102, 4.37559736091122, 1.1727089394231551]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'P',\n",
       "    'P',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.77742, 5.61647, 8.21535],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 10.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[84.5, 18.7, 6.0, -0.0, -0.0, -0.0],\n",
       "   [18.7, 94.2, 7.1, -0.0, 0.0, -0.0],\n",
       "   [6.0, 7.1, 46.7, -0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, -75.5, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 5.1, -0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 0.0, 7.2]],\n",
       "  'effective_masses_300K': {'p': [4.66, 0.92, 7464.63],\n",
       "   'n': [53.52, 6.77, 38.07]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -5.10473,\n",
       "  'epsx': 18.3912,\n",
       "  'epsy': 26.2909,\n",
       "  'epsz': 3.614,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-157.82,\n",
       "   -141.29,\n",
       "   -0.23,\n",
       "   -0.08,\n",
       "   -0.05,\n",
       "   39.83,\n",
       "   86.88,\n",
       "   107.65,\n",
       "   107.83,\n",
       "   119.3,\n",
       "   145.05,\n",
       "   145.52,\n",
       "   150.49,\n",
       "   156.22,\n",
       "   162.76,\n",
       "   185.61,\n",
       "   198.64,\n",
       "   206.73,\n",
       "   230.8,\n",
       "   246.48,\n",
       "   251.71,\n",
       "   267.87,\n",
       "   268.71,\n",
       "   270.82,\n",
       "   270.93,\n",
       "   308.29,\n",
       "   370.46,\n",
       "   371.89,\n",
       "   383.73,\n",
       "   417.86,\n",
       "   422.47,\n",
       "   424.94,\n",
       "   441.25,\n",
       "   445.25,\n",
       "   458.11,\n",
       "   485.63,\n",
       "   527.82,\n",
       "   534.62,\n",
       "   563.99,\n",
       "   577.25,\n",
       "   600.36,\n",
       "   625.81,\n",
       "   833.85,\n",
       "   839.83,\n",
       "   873.66,\n",
       "   876.91,\n",
       "   888.48,\n",
       "   899.38,\n",
       "   913.32,\n",
       "   923.1,\n",
       "   994.33,\n",
       "   1007.09,\n",
       "   1076.0,\n",
       "   1129.94,\n",
       "   1530.78,\n",
       "   1536.46,\n",
       "   3300.46,\n",
       "   3301.97,\n",
       "   3308.97,\n",
       "   3315.16],\n",
       "  'magmom_outcar': 9.446000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.31018,\n",
       "  'dfpt_piezo_max_dij': 4.601359707119271,\n",
       "  'dfpt_piezo_max_dielectric': 14.33565878,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 2.83239996,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 11.5336094,\n",
       "  'max_ir_mode': 2.63,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -428.5433333333333,\n",
       "  'p-Seebeck': 276.12333333333333,\n",
       "  'n-powerfact': 194.84,\n",
       "  'p-powerfact': 627.0400000000001,\n",
       "  'ncond': 1210.5733333333333,\n",
       "  'pcond': 10610.68,\n",
       "  'nkappa': 13508658199999.994,\n",
       "  'pkappa': 44665656551000.01,\n",
       "  'ehull': 0.0877,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42301.xml target='_blank' >JVASP-42301</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '31',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.635,\n",
       "  'poisson': 0.4,\n",
       "  'raw_files': ['FD-ELAST,JVASP-42301.zip,https://ndownloader.figshare.com/files/23074028',\n",
       "   'DFPT,JVASP-42301.zip,https://ndownloader.figshare.com/files/22954808',\n",
       "   'OPT-LOPTICS,JVASP-42301.zip,https://ndownloader.figshare.com/files/24809123',\n",
       "   'OPT-Bandst,JVASP-42301.zip,https://ndownloader.figshare.com/files/23938070',\n",
       "   'TBMBJ,JVASP-42301.zip,https://ndownloader.figshare.com/files/23671757',\n",
       "   'DFT-SCF,JVASP-42301.zip,https://ndownloader.figshare.com/files/23375954'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 32.11,\n",
       "  'shear_modulus_gv': 0.27,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-780882',\n",
       "  'search': '-H-Li-Mn-O-P'},\n",
       " {'jid': 'JVASP-38483',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Mn2GaW',\n",
       "  'formation_energy_peratom': -0.18992,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.49987594179e-05,\n",
       "     2.946934713878889,\n",
       "     2.946934713878889],\n",
       "    [2.946934713878889, 4.49987594179e-05, 2.946934713878889],\n",
       "    [2.946934713878889, 2.946934713878889, 4.49987594179e-05]],\n",
       "   'coords': [[3.7437850612707455e-05,\n",
       "     3.7437850612707455e-05,\n",
       "     3.7437850612707455e-05],\n",
       "    [2.946913272445027, 2.946913272445027, 2.9469132724450264],\n",
       "    [1.4734682889648032, 1.4734682889648032, 1.4734682889648032],\n",
       "    [4.420431000739558, 4.420431000739558, 4.420431000739559]],\n",
       "   'elements': ['Mn', 'Mn', 'Ga', 'W'],\n",
       "   'abc': [4.167588, 4.167588, 4.167588],\n",
       "   'angles': [59.9991, 59.9991, 59.9991],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.843,\n",
       "  'spillage': 0.162,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 0.5388,\n",
       "  'maxdiff_bz': 0.584,\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -5.34957,\n",
       "  'epsx': 70.7038,\n",
       "  'epsy': 70.7038,\n",
       "  'epsz': 70.7038,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.8140000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0003,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38483.xml target='_blank' >JVASP-38483</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 11.791,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38483.zip,https://ndownloader.figshare.com/files/24298733',\n",
       "   'OPT-Bandst,JVASP-38483.zip,https://ndownloader.figshare.com/files/23907746',\n",
       "   'DFT-SCF,JVASP-38483.zip,https://ndownloader.figshare.com/files/23355920'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-976082',\n",
       "  'search': '-Ga-Mn-W'},\n",
       " {'jid': 'JVASP-97383',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'BaIrO3',\n",
       "  'formation_energy_peratom': -1.79436,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.773806049052286,\n",
       "     0.0105657504541859,\n",
       "     -0.0797144563075639],\n",
       "    [-2.8687724442282794, 5.010697816907076, -0.0797144563014348],\n",
       "    [-0.0281277286021841, -0.048617941781734, 14.601136291136356]],\n",
       "   'coords': [[2.84416579957399, 1.6119437519393505, 5.822204503293166],\n",
       "    [2.911210726133194, 1.7278282323599852, 1.3189454967068281],\n",
       "    [0.032744200426005315, 3.360706248060652, 8.619515496706827],\n",
       "    [-0.03430072613319142, 3.2448217676400133, 13.12277450329317],\n",
       "    [-2.8537480723355806, 4.985785499318759, 3.570575],\n",
       "    [5.73065807233558, -0.013135499318758487, 10.871144999999999],\n",
       "    [2.8931128845127496, 1.7049016327457482, 9.460094249621012],\n",
       "    [-0.01620288451274672, 3.267748367254251, 4.981625750378992],\n",
       "    [0.05001856336249048, 3.3822097000431346, 2.1595242496210085],\n",
       "    [-0.014065, -0.02431, 7.30057],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.826891436637509, 1.5904402999568659, 12.282195750378989],\n",
       "    [-1.2447547411342768, 2.555895187952138, 3.488674504996964],\n",
       "    [0.05477215257920686, 4.802086459202055, 3.652475495003037],\n",
       "    [4.121664741134277, 2.416754812047862, 10.953045495003035],\n",
       "    [-0.21246810426608492, 1.4433565750111421, 5.917678352566749],\n",
       "    [1.5459059017206986, 2.407936087042792, 10.871144999999999],\n",
       "    [2.8978601096873393, 3.0732201556358847, 13.705196606080959],\n",
       "    [1.6430336388676419, 0.9042914703007885, 8.037093393919038],\n",
       "    [-0.02095010968733882, 1.8994298443641158, 0.7365233939190381],\n",
       "    [1.2338763611323575, 4.0683585296992115, 6.404626606080961],\n",
       "    [4.603059449910726, 0.9824967639060523, 8.56876735932934],\n",
       "    [4.305475801380443, 0.4681333860042146, 13.173522640670658],\n",
       "    [-1.726149449910726, 3.9901532360939487, 5.872952640670652],\n",
       "    [-1.4285658013804436, 4.504516613995784, 1.2681973593293454],\n",
       "    [1.3431148487439994, 0.5109330464948514, 13.218248352566752],\n",
       "    [3.089378104266087, 3.5292934249888535, 8.524041647433247],\n",
       "    [1.5337951512559993, 4.461716953505147, 1.2234716474332488],\n",
       "    [1.3310040982793023, 2.5647139129572074, 3.570575],\n",
       "    [2.822137847420795, 0.170563540797945, 10.789244504996965]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.77437, 5.774367, 14.601248],\n",
       "   'angles': [90.9017, 90.9017, 119.6687],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.88546,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '173850,260303',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.02,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97383.xml target='_blank' >JVASP-97383</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 8.896,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 30,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-4307',\n",
       "  'search': '-Ba-Ir-O'},\n",
       " {'jid': 'JVASP-85666',\n",
       "  'spg_number': '99',\n",
       "  'spg_symbol': 'P4mm',\n",
       "  'formula': 'CuH4Pb2Cl2O4',\n",
       "  'formation_energy_peratom': -1.06144,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.267,\n",
       "  'atoms': {'lattice_mat': [[5.892954091451391, 0.0, 0.0],\n",
       "    [0.0, 5.892954091451391, 0.0],\n",
       "    [0.0, -0.0, 5.526867852890237]],\n",
       "   'coords': [[0.0, 0.0, 0.17305069847028598],\n",
       "    [1.77440978066398, 4.118540219336019, 0.6560127754931943],\n",
       "    [4.118540219336019, 1.77440978066398, 0.6560127754931943],\n",
       "    [4.118540219336019, 4.118540219336019, 0.6560127754931943],\n",
       "    [1.77440978066398, 1.77440978066398, 0.6560127754931943],\n",
       "    [0.0, 2.946475, 4.02518472194605],\n",
       "    [2.946475, 0.0, 4.02518472194605],\n",
       "    [0.0, 0.0, 2.7196234643710664],\n",
       "    [2.946475, 2.946475, 2.3041741288709683],\n",
       "    [1.3885951365006328, 4.504354863499369, 5.361263007105697],\n",
       "    [4.504354863499369, 1.3885951365006328, 5.361263007105697],\n",
       "    [4.504354863499369, 4.504354863499369, 5.361263007105697],\n",
       "    [1.3885951365006328, 1.3885951365006328, 5.361263007105697]],\n",
       "   'elements': ['Cu',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'Pb',\n",
       "    'Pb',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.89295, 5.89295, 5.52687],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.992,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.12911,\n",
       "  'epsx': 4.6584,\n",
       "  'epsy': 4.6584,\n",
       "  'epsz': 4.0924,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.9479999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '81589',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0223,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85666.xml target='_blank' >JVASP-85666</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '99',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.337,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85666.zip,https://ndownloader.figshare.com/files/25255703',\n",
       "   'OPT-Bandst,JVASP-85666.zip,https://ndownloader.figshare.com/files/24009104',\n",
       "   'DFT-SCF,JVASP-85666.zip,https://ndownloader.figshare.com/files/23547170'],\n",
       "  'nat': 13,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-643378',\n",
       "  'search': '-Cl-Cu-H-O-Pb'},\n",
       " {'jid': 'JVASP-65024',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Mg4BeNi',\n",
       "  'formation_energy_peratom': 0.55522,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 3.828239664779209, 3.828239664779209],\n",
       "    [3.828239664779209, 0.0, 3.828239664779209],\n",
       "    [3.828239664779209, 3.828239664779209, 0.0]],\n",
       "   'coords': [[4.783560712471797, 2.8729231157681676, 2.8729231157681676],\n",
       "    [4.783560712471797, 4.783560712471797, 4.783560712471797],\n",
       "    [2.8729231157681676, 4.783560712471797, 2.872923115768167],\n",
       "    [2.872923115768167, 2.872923115768167, 4.783560712471797],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.91412, 1.91412, 1.91412]],\n",
       "   'elements': ['Mg', 'Mg', 'Mg', 'Mg', 'Be', 'Ni'],\n",
       "   'abc': [5.413949, 5.413949, 5.413949],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 95,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': 0.67273,\n",
       "  'epsx': 117.8656,\n",
       "  'epsy': 117.8656,\n",
       "  'epsz': 117.8656,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7111,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65024.xml target='_blank' >JVASP-65024</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.441,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65024.zip,https://ndownloader.figshare.com/files/24890576',\n",
       "   'OPT-Bandst,JVASP-65024.zip,https://ndownloader.figshare.com/files/23976455',\n",
       "   'DFT-SCF,JVASP-65024.zip,https://ndownloader.figshare.com/files/23489711'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-0b6726cadc3374cc',\n",
       "  'search': '-Be-Mg-Ni'},\n",
       " {'jid': 'JVASP-85272',\n",
       "  'spg_number': '215',\n",
       "  'spg_symbol': 'P-43m',\n",
       "  'formula': 'C3N4',\n",
       "  'formation_energy_peratom': 0.63388,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.767,\n",
       "  'atoms': {'lattice_mat': [[3.4549252739704523, 0.0, 0.0],\n",
       "    [0.0, 3.4549252739704523, 0.0],\n",
       "    [0.0, -0.0, 3.454924191394107]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.727465, 0.0, 1.72746],\n",
       "    [0.0, 1.727465, 1.72746],\n",
       "    [0.8460900509809117, 0.8460900509809117, 0.8813732356492248],\n",
       "    [2.6088399490190888, 2.6088399490190888, 0.8813732356492248],\n",
       "    [0.8460900509809117, 2.6088399490190888, 2.5735467643507755],\n",
       "    [2.6088399490190888, 0.8460900509809117, 2.5735467643507755]],\n",
       "   'elements': ['C', 'C', 'C', 'N', 'N', 'N', 'N'],\n",
       "   'abc': [3.45493, 3.45493, 3.45492],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '']},\n",
       "  'slme': 0.53,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[809.9, 189.8, 189.8, -0.0, 0.0, 0.0],\n",
       "   [189.8, 809.9, 189.8, -0.0, 0.0, 0.0],\n",
       "   [189.8, 189.8, 809.9, 0.0, -0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 437.2, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 437.2, -0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, -0.0, 437.2]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -6.72779,\n",
       "  'epsx': 5.2626,\n",
       "  'epsy': 5.2626,\n",
       "  'epsz': 5.2626,\n",
       "  'mepsx': 4.6468,\n",
       "  'mepsy': 4.6468,\n",
       "  'mepsz': 4.6468,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 72.604,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '83264,246659,41951',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6441,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['C',\n",
       "    'd',\n",
       "    '-6.367',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '3.183',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '3.183'],\n",
       "   ['N',\n",
       "    'e',\n",
       "    '0.0',\n",
       "    '72.604',\n",
       "    '72.604',\n",
       "    '72.604',\n",
       "    '0.0',\n",
       "    '-72.604',\n",
       "    '72.604',\n",
       "    '-72.604',\n",
       "    '0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85272.xml target='_blank' >JVASP-85272</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '215',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.707,\n",
       "  'poisson': 0.14,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85272.zip,https://ndownloader.figshare.com/files/25253981',\n",
       "   'OPT-Bandst,JVASP-85272.zip,https://ndownloader.figshare.com/files/24007046',\n",
       "   'TBMBJ,JVASP-85272.zip,https://ndownloader.figshare.com/files/23704019',\n",
       "   'DFT-SCF,JVASP-85272.zip,https://ndownloader.figshare.com/files/23543951'],\n",
       "  'nat': 7,\n",
       "  'bulk_modulus_kv': 396.5,\n",
       "  'shear_modulus_gv': 386.34,\n",
       "  'mbj_bandgap': 3.709,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-571653',\n",
       "  'search': '-C-N'},\n",
       " {'jid': 'JVASP-38319',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RbMnO3',\n",
       "  'formation_energy_peratom': -1.42903,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.855087438902826, 0.0, 0.0],\n",
       "    [-0.0, 3.855087438902826, -0.0],\n",
       "    [0.0, 0.0, 3.8550589789615803]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.927545, 1.927545, 1.92753],\n",
       "    [0.0, 1.927545, 1.92753],\n",
       "    [1.927545, 1.927545, 0.0],\n",
       "    [1.927545, 0.0, 1.92753]],\n",
       "   'elements': ['Rb', 'Mn', 'O', 'O', 'O'],\n",
       "   'abc': [3.85509, 3.85509, 3.85506],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.908,\n",
       "  'spillage': 0.387,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 0.5397,\n",
       "  'maxdiff_bz': 0.6535,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.23291,\n",
       "  'epsx': 68.1414,\n",
       "  'epsy': 68.1414,\n",
       "  'epsz': 68.1434,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.854,\n",
       "  'max_efg': 105.545,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.4468,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0'],\n",
       "   ['Mn',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-52.772',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '105.545',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-52.772']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38319.xml target='_blank' >JVASP-38319</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.461,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38319.zip,https://ndownloader.figshare.com/files/24296864',\n",
       "   'OPT-Bandst,JVASP-38319.zip,https://ndownloader.figshare.com/files/23884802',\n",
       "   'DFT-SCF,JVASP-38319.zip,https://ndownloader.figshare.com/files/23361653'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-975346',\n",
       "  'search': '-Mn-O-Rb'},\n",
       " {'jid': 'JVASP-85558',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'CeCu',\n",
       "  'formation_energy_peratom': -0.10308,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.306860342495187,\n",
       "     4.03386626458e-05,\n",
       "     0.0003928296698935],\n",
       "    [4.84957443653e-05, 6.074580480050658, 0.000225469322549],\n",
       "    [0.0002696070428056, -0.0002984459665001, 6.237814691465148]],\n",
       "   'coords': [[3.2304687649683776, 5.436931427298825, 5.5094333387593935],\n",
       "    [1.0768568717178004, 2.3998154108089573, 3.8479526212757773],\n",
       "    [1.076711235351624, 0.637394646981162, 0.7290028992805906],\n",
       "    [3.23032743514219, 3.674504589231043, 2.3904773791142206],\n",
       "    [1.076804779524817, 3.639996785856945, 0.42490937931598727],\n",
       "    [3.2303752204751834, 2.434323214143054, 5.813520620684012],\n",
       "    [1.0769486674540862, 5.471799515162685, 3.5436689455403045],\n",
       "    [3.2302313325459115, 0.6025204848373139, 2.694761054459695]],\n",
       "   'elements': ['Ce', 'Ce', 'Ce', 'Ce', 'Cu', 'Cu', 'Cu', 'Cu'],\n",
       "   'abc': [4.30686, 6.07458, 6.23781],\n",
       "   'angles': [90.0006, 89.9923, 89.999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -1.27274,\n",
       "  'epsx': 195.6536,\n",
       "  'epsy': 195.2629,\n",
       "  'epsz': 206.9312,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '620833,102122',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0332,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85558.xml target='_blank' >JVASP-85558</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 8.289,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85558.zip,https://ndownloader.figshare.com/files/25255229',\n",
       "   'OPT-Bandst,JVASP-85558.zip,https://ndownloader.figshare.com/files/24008519',\n",
       "   'DFT-SCF,JVASP-85558.zip,https://ndownloader.figshare.com/files/23546609'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-636198',\n",
       "  'search': '-Ce-Cu'},\n",
       " {'jid': 'JVASP-48311',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Li4MnF7',\n",
       "  'formation_energy_peratom': -2.89974,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-4.154144495042609, 0.0, 4.154144495042609],\n",
       "    [4.154144495042609, 0.0, 4.154144495042609],\n",
       "    [-0.0, 4.154144495042609, -4.154144495042609]],\n",
       "   'coords': [[-1.0498156429752705, 1.049819797115289, 3.1043202028847103],\n",
       "    [-1.0498156429752705, 3.10432020288471, 1.0498197971152892],\n",
       "    [1.0498197971152883, 3.10432020288471, -1.0498156429752692],\n",
       "    [1.0498197971152887, 1.049819797115289, 5.20395564297527],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-2.07707, 2.07707, 2.07707],\n",
       "    [-2.1875129204918884, 0.0, 4.15414],\n",
       "    [1.0423906026455798e-16, 0.0, 6.341652920491889],\n",
       "    [1.0423906026455798e-16, 2.187508766351898, 4.154144154139991],\n",
       "    [2.389621989952983e-17, 0.0, 1.9666270795081118],\n",
       "    [2.389621989952983e-17, 1.9666312336481016, -4.154139989790199e-06],\n",
       "    [2.1875129204918884, 0.0, 4.15414]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.874841, 5.874841, 5.874841],\n",
       "   'angles': [120.0, 120.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[59.4, 58.2, 58.2, 0.0, -0.0, -0.0],\n",
       "   [58.2, 59.4, 58.2, 0.0, -0.0, -0.0],\n",
       "   [58.2, 58.2, 59.4, -0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 25.8, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 25.8, -0.0],\n",
       "   [-0.0, -0.0, 0.0, -0.0, -0.0, 25.8]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 15,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -3.5628,\n",
       "  'epsx': 3.6333,\n",
       "  'epsy': 3.6333,\n",
       "  'epsz': 3.6333,\n",
       "  'mepsx': 6.3961,\n",
       "  'mepsy': 6.887,\n",
       "  'mepsz': 6.4011,\n",
       "  'modes': [-105.88,\n",
       "   -83.71,\n",
       "   -0.03,\n",
       "   -0.03,\n",
       "   -0.03,\n",
       "   83.17,\n",
       "   93.6,\n",
       "   93.65,\n",
       "   141.89,\n",
       "   151.28,\n",
       "   154.33,\n",
       "   164.73,\n",
       "   171.09,\n",
       "   203.78,\n",
       "   205.68,\n",
       "   210.16,\n",
       "   217.71,\n",
       "   249.59,\n",
       "   260.28,\n",
       "   267.47,\n",
       "   289.38,\n",
       "   291.19,\n",
       "   334.72,\n",
       "   365.86,\n",
       "   392.85,\n",
       "   425.4,\n",
       "   432.5,\n",
       "   437.14,\n",
       "   438.06,\n",
       "   438.68,\n",
       "   439.35,\n",
       "   446.15,\n",
       "   458.44,\n",
       "   463.54,\n",
       "   481.0,\n",
       "   493.17,\n",
       "   510.59,\n",
       "   573.61,\n",
       "   575.97,\n",
       "   632.92,\n",
       "   636.01,\n",
       "   659.91],\n",
       "  'magmom_outcar': 3.8659999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.86278,\n",
       "  'dfpt_piezo_max_dij': 33.44108527131783,\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 1957.34927472,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 53.41435592,\n",
       "  'max_ir_mode': 19.27,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 56.49,\n",
       "  'p-Seebeck': 53.446666666666665,\n",
       "  'n-powerfact': 269.96333333333337,\n",
       "  'p-powerfact': 246.74666666666667,\n",
       "  'ncond': 84599.81,\n",
       "  'pcond': 86372.63666666667,\n",
       "  'nkappa': 78934293000000.0,\n",
       "  'pkappa': 78683959333333.33,\n",
       "  'ehull': 0.0818,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48311.xml target='_blank' >JVASP-48311</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.498,\n",
       "  'poisson': 0.43,\n",
       "  'raw_files': ['FD-ELAST,JVASP-48311.zip,https://ndownloader.figshare.com/files/23076542',\n",
       "   'DFPT,JVASP-48311.zip,https://ndownloader.figshare.com/files/22955693',\n",
       "   'OPT-LOPTICS,JVASP-48311.zip,https://ndownloader.figshare.com/files/24826970',\n",
       "   'OPT-Bandst,JVASP-48311.zip,https://ndownloader.figshare.com/files/23943407',\n",
       "   'TBMBJ,JVASP-48311.zip,https://ndownloader.figshare.com/files/23668553',\n",
       "   'DFT-SCF,JVASP-48311.zip,https://ndownloader.figshare.com/files/23431310'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 58.6,\n",
       "  'shear_modulus_gv': 15.72,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763783',\n",
       "  'search': '-F-Li-Mn'},\n",
       " {'jid': 'JVASP-86155',\n",
       "  'spg_number': '59',\n",
       "  'spg_symbol': 'Pmmn',\n",
       "  'formula': 'TcBr3',\n",
       "  'formation_energy_peratom': -0.38202,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[11.285321499581084, 0.0, 0.0],\n",
       "    [0.0, 5.922743135437544, 0.0],\n",
       "    [0.0, 0.0, 6.532235073151868]],\n",
       "   'coords': [[2.82133, 0.1787822826508141, 1.5628320424557467],\n",
       "    [2.82133, 2.782587717349185, 1.5628320424557467],\n",
       "    [8.46399, 3.1401522826508135, 4.969407957544254],\n",
       "    [8.46399, 5.743957717349187, 4.969407957544254],\n",
       "    [8.46399, 4.442049077260015, 0.6098315733996099],\n",
       "    [1.1229381878194886, 4.442049077260015, 0.5819727630923593],\n",
       "    [4.519721812180512, 4.442049077260015, 0.5819727630923593],\n",
       "    [0.9316240912225742, 1.480679077260015, 2.6391806815309407],\n",
       "    [4.711035908777426, 1.480679077260015, 2.6391806815309407],\n",
       "    [8.46399, 1.480679077260015, 3.0044929651398435],\n",
       "    [2.82133, 4.442049077260015, 3.5277470348601576],\n",
       "    [6.574284091222571, 4.442049077260015, 3.8930527862290765],\n",
       "    [10.353695908777429, 4.442049077260015, 3.8930527862290765],\n",
       "    [6.76559818781949, 1.480679077260015, 5.950273769147622],\n",
       "    [10.16238181218051, 1.480679077260015, 5.950273769147622],\n",
       "    [2.82133, 1.480679077260015, 5.922408426600387]],\n",
       "   'elements': ['Tc',\n",
       "    'Tc',\n",
       "    'Tc',\n",
       "    'Tc',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br'],\n",
       "   'abc': [11.28532, 5.92274, 6.53224],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.994,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[51.4, 13.9, 13.0, -0.0, 0.0, 0.0],\n",
       "   [13.9, 25.0, 7.7, -0.0, 0.0, 0.0],\n",
       "   [13.0, 7.7, 26.5, -0.0, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 5.5, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, 10.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, 0.0, 5.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -2.11395,\n",
       "  'epsx': 21.1657,\n",
       "  'epsy': 39.6113,\n",
       "  'epsz': 18.0066,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.6079999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '260162',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0103,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '1D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86155.xml target='_blank' >JVASP-86155</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '59',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.138,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86155.zip,https://ndownloader.figshare.com/files/25258532',\n",
       "   'OPT-Bandst,JVASP-86155.zip,https://ndownloader.figshare.com/files/24011315',\n",
       "   'DFT-SCF,JVASP-86155.zip,https://ndownloader.figshare.com/files/23566805'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 19.12,\n",
       "  'shear_modulus_gv': 8.83,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568753',\n",
       "  'search': '-Br-Tc'},\n",
       " {'jid': 'JVASP-50399',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'Ba2Hf7O16',\n",
       "  'formation_energy_peratom': -3.69459,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.146,\n",
       "  'atoms': {'lattice_mat': [[6.454374933742748, 2.6137658e-09, -6.27768e-11],\n",
       "    [-3.2271874663650526, 1.8632176770398552, 9.034652031417409],\n",
       "    [3.227188463075859, -5.589652036009884, 2.29779e-11]],\n",
       "   'coords': [[3.2271866601683468, -1.8632166601683349, 0.017613029224128194],\n",
       "    [3.2271833398316527, -1.8632133398316633, 9.017036970775871],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.1633934265700903, -1.6765830756467244, 5.873112934144573],\n",
       "    [2.0336576002365887, -3.557195657339996, 3.1615370658556685],\n",
       "    [2.3569126454270704, 0.01740167068986801, 3.1615370658554887],\n",
       "    [4.097457354572928, -3.7438316706898664, 5.873112934144512],\n",
       "    [4.4207123997634135, -0.169234342660005, 5.873112934144329],\n",
       "    [5.29097657342991, -2.0498469243532758, 3.1615370658554283],\n",
       "    [5.498935405371648, -2.2104986060168, 5.313267197311242],\n",
       "    [4.663815475899523, -0.06946312781936632, 3.721382802688403],\n",
       "    [4.104182982812029, 0.4011388906012637, 7.806767296374488],\n",
       "    [4.749664788094047, -3.7548956815738763, 7.806767296374249],\n",
       "    [4.062305810460536, -4.004251359185852, 3.721382802689022],\n",
       "    [3.2271843340960307, -1.8632143340959526, 6.322187844657192],\n",
       "    [3.227185665903967, -1.863215665904046, 2.712462155342807],\n",
       "    [1.7905545241004759, -3.6569668721806328, 5.313267197311596],\n",
       "    [1.704705211905952, 0.02846568157387604, 1.2278827036257471],\n",
       "    [2.3501870171879706, -4.127568890601263, 1.2278827036255096],\n",
       "    [5.626676093384319, -1.490551021541025, 1.227882703625655],\n",
       "    [0.95543459462835, -1.5159313939831969, 3.721382802688757],\n",
       "    [0.827693906615678, -2.235878978458973, 7.8067672963743435],\n",
       "    [-2.333533248200866e-06, 2.3335333184773904e-06, 6.324796942385147],\n",
       "    [2.3920641895394623, 0.27782135918585354, 5.313267197310976],\n",
       "    [6.454372333533247, -3.726432333533319, 2.709853057614853]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Hf',\n",
       "    'Hf',\n",
       "    'Hf',\n",
       "    'Hf',\n",
       "    'Hf',\n",
       "    'Hf',\n",
       "    'Hf',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.45437, 9.772985, 6.454374],\n",
       "   'angles': [109.2819, 60.0, 109.2818],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [1.96, 1.95, 26.93],\n",
       "   'n': [0.81, 0.81, 82.94]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -7.76514,\n",
       "  'epsx': 4.6095,\n",
       "  'epsy': 4.6095,\n",
       "  'epsz': 4.839,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -289.93333333333334,\n",
       "  'p-Seebeck': 365.0,\n",
       "  'n-powerfact': 1489.243333333333,\n",
       "  'p-powerfact': 566.5500000000001,\n",
       "  'ncond': 19804.97333333333,\n",
       "  'pcond': 5060.573333333333,\n",
       "  'nkappa': 103027060266666.67,\n",
       "  'pkappa': 37925581333333.33,\n",
       "  'ehull': 0.0566,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50399.xml target='_blank' >JVASP-50399</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 9.069,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-50399.zip,https://ndownloader.figshare.com/files/24828764',\n",
       "   'OPT-Bandst,JVASP-50399.zip,https://ndownloader.figshare.com/files/23945279',\n",
       "   'DFT-SCF,JVASP-50399.zip,https://ndownloader.figshare.com/files/23421116'],\n",
       "  'nat': 25,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-756180',\n",
       "  'search': '-Ba-Hf-O'},\n",
       " {'jid': 'JVASP-16081',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Zr',\n",
       "  'formation_energy_peratom': 0.03519,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.7669571707763896,\n",
       "     8.267821e-10,\n",
       "     1.5975031768587726],\n",
       "    [0.9223190577049606, 2.608712724603508, 1.597503176858773],\n",
       "    [2.3384933e-09, 1.6535648e-09, 3.1950073456167667]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['Zr'],\n",
       "   'abc': [3.195008, 3.195004, 3.19501],\n",
       "   'angles': [60.0, 60.0001, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[111.8, 81.2, 81.2, 0.0, -0.0, 0.0],\n",
       "   [81.2, 111.8, 81.2, -0.0, -0.0, -0.0],\n",
       "   [81.2, 81.2, 111.8, -0.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 45.7, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 45.7, -0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -0.0, 45.7]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.70566,\n",
       "  'epsx': 51.4592,\n",
       "  'epsy': 51.4593,\n",
       "  'epsz': 51.4593,\n",
       "  'mepsx': 53.2041,\n",
       "  'mepsy': 53.2043,\n",
       "  'mepsz': 53.208,\n",
       "  'modes': [-0.0, 0.0, 0.0, 112.76, 181.49],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.005,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '41511',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -4.99,\n",
       "  'p-Seebeck': -5.08,\n",
       "  'n-powerfact': 230.24,\n",
       "  'p-powerfact': 238.55000000000004,\n",
       "  'ncond': 9259888.966666667,\n",
       "  'pcond': 9250709.700000001,\n",
       "  'nkappa': 1.3214929333333336e+16,\n",
       "  'pkappa': 1.3194639333333328e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Zr',\n",
       "    'a',\n",
       "    '0.003',\n",
       "    '0.0',\n",
       "    '0.002',\n",
       "    '0.0',\n",
       "    '-0.005',\n",
       "    '0.001',\n",
       "    '0.002',\n",
       "    '0.001',\n",
       "    '0.001']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-16081.xml target='_blank' >JVASP-16081</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.568,\n",
       "  'poisson': 0.35,\n",
       "  'raw_files': ['FD-ELAST,JVASP-16081.zip,https://ndownloader.figshare.com/files/23002685',\n",
       "   'OPT-LOPTICS,JVASP-16081.zip,https://ndownloader.figshare.com/files/24250160',\n",
       "   'OPT-Bandst,JVASP-16081.zip,https://ndownloader.figshare.com/files/23812328',\n",
       "   'TBMBJ,JVASP-16081.zip,https://ndownloader.figshare.com/files/23610608',\n",
       "   'DFT-SCF,JVASP-16081.zip,https://ndownloader.figshare.com/files/23242175'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 91.4,\n",
       "  'shear_modulus_gv': 33.54,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8635',\n",
       "  'search': '-Zr'},\n",
       " {'jid': 'JVASP-49950',\n",
       "  'spg_number': '70',\n",
       "  'spg_symbol': 'Fddd',\n",
       "  'formula': 'Na2SnO3',\n",
       "  'formation_energy_peratom': -1.90354,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.632,\n",
       "  'atoms': {'lattice_mat': [[5.6740982441742105,\n",
       "     -0.0068781322334443,\n",
       "     -0.0024377426833875],\n",
       "    [-1.836659941511788, 5.368589547391361, -0.0002728969991977],\n",
       "    [-1.9145817979763282, -2.67917146833883, 9.634586003432798]],\n",
       "   'coords': [[2.82998936172907, 0.008374142375536943, 0.08288013214417662],\n",
       "    [1.912180273553138, 2.6928466153656534, 1.4885832555431069],\n",
       "    [2.831357661330615, 0.008805589782788259, 3.309333912144879],\n",
       "    [1.913572424031256, 2.6931426411956796, 4.714878252092822],\n",
       "    [-0.004957903442932413, 0.012499022604172023, 4.900823589927943],\n",
       "    [2.832879008705808, 0.009183394917495896, 6.305338886868967],\n",
       "    [-0.0035018108536523287, 0.013098972374028654, 8.127188404781608],\n",
       "    [2.8341622472545467, 0.00995124289920043, 9.53168863990881],\n",
       "    [-0.9226678743649522, 2.6970659717732395, 6.432461328358486],\n",
       "    [1.9150496357391062, 2.6938835621596895, 7.999647602589965],\n",
       "    [-0.006443281188217793, 0.011919089363315163, 1.615991920456213],\n",
       "    [-0.9240956303259408, 2.696504838186932, 3.1842856952985286],\n",
       "    [-1.1155019766089838, -1.54108298641112, 9.62591950542554],\n",
       "    [3.9882277955044336, 1.317825028819149, 1.7508256858352331],\n",
       "    [-0.1635235050130994, 4.067831719414175, 1.7521137427603752],\n",
       "    [0.7553358129120494, 1.3837279245006793, 3.046991418564209],\n",
       "    [3.0704562716068113, 4.002328142014184, 3.045505340686098],\n",
       "    [-1.729591306665976, 1.570322181293313, 4.808957754402955],\n",
       "    [-0.11716223203487082, 3.823206569091376, 4.807806350063276],\n",
       "    [-0.8702654297394415, -1.5051617619215314, 6.570124148078304],\n",
       "    [0.8616798658648661, 1.5307922562282172, 6.5687648249755375],\n",
       "    [-1.9747932067754972, 1.5344617214781318, 7.86477280513214],\n",
       "    [1.9673592023097277, -1.5083868762351456, 7.8636643520156975],\n",
       "    [1.1095346488121274, 1.5677271956008036, 9.624356725195092]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.674105, 5.674071, 10.181792],\n",
       "   'angles': [100.8445, 100.8435, 108.9559],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -3.28639,\n",
       "  'epsx': 3.6592,\n",
       "  'epsy': 3.6303,\n",
       "  'epsz': 3.7367,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0018,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-49950.xml target='_blank' >JVASP-49950</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '70',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.816,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-49950.zip,https://ndownloader.figshare.com/files/24826751',\n",
       "   'OPT-Bandst,JVASP-49950.zip,https://ndownloader.figshare.com/files/23943380',\n",
       "   'DFT-SCF,JVASP-49950.zip,https://ndownloader.figshare.com/files/23419700'],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-754848',\n",
       "  'search': '-Na-O-Sn'},\n",
       " {'jid': 'JVASP-107738',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'TbHoCo4',\n",
       "  'formation_energy_peratom': -0.26198,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.34909751000345, 0.0, 2.5109526181324235],\n",
       "    [1.44969917000115, 4.100368455153291, 2.5109526181324235],\n",
       "    [0.0, 0.0, 5.021905236264846]],\n",
       "   'coords': [[1.4497, 1.0250925, 2.5109525],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.448126174499954, 2.563289218871566, 5.0219087623107885],\n",
       "    [2.8994014497000067, 0.5108764437553212, 5.0219087623107885],\n",
       "    [3.625039087300033, 2.563289218871566, 3.765064530740007],\n",
       "    [3.625039087300033, 2.563289218871566, 6.278747988448463]],\n",
       "   'elements': ['Tb', 'Ho', 'Co', 'Co', 'Co', 'Co'],\n",
       "   'abc': [5.021906, 5.021905, 5.02191],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.89,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.80536,\n",
       "  'epsx': 28.0235,\n",
       "  'epsy': 28.0235,\n",
       "  'epsz': 28.0235,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.9179999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107738.xml target='_blank' >JVASP-107738</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 10.376,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1217482',\n",
       "  'search': '-Co-Ho-Tb'},\n",
       " {'jid': 'JVASP-90769',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'MgSn3',\n",
       "  'formation_energy_peratom': -0.01364,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.625760936765678, -0.0, 0.0],\n",
       "    [0.0, 4.625760936765678, 0.0],\n",
       "    [0.0, 0.0, 9.854293890788073]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.31288, 2.31288, 4.927145],\n",
       "    [2.31288, 2.31288, 0.0],\n",
       "    [2.31288, 0.0, 2.4635725],\n",
       "    [0.0, 2.31288, 2.4635725],\n",
       "    [0.0, 0.0, 4.927145],\n",
       "    [0.0, 2.31288, 7.390717500000001],\n",
       "    [2.31288, 0.0, 7.390717500000001]],\n",
       "   'elements': ['Mg', 'Mg', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'],\n",
       "   'abc': [4.62576, 4.62576, 9.85429],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 110,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.14679,\n",
       "  'epsx': 214.281,\n",
       "  'epsy': 214.281,\n",
       "  'epsz': 252.3207,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0826,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90769.xml target='_blank' >JVASP-90769</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.992,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1094249',\n",
       "  'search': '-Mg-Sn'},\n",
       " {'jid': 'JVASP-42541',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'VO2',\n",
       "  'formation_energy_peratom': -2.4688,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.272364739335588,\n",
       "     0.0536024663117039,\n",
       "     0.0280636161984481],\n",
       "    [-2.465431506422642, -4.735799132666102, -0.0694055561557761],\n",
       "    [-2.45027955997447, 0.09864680777025, -6.768934244403021]],\n",
       "   'coords': [[-0.044127830584185526,\n",
       "     -0.04937375621487136,\n",
       "     -0.061574744791442995],\n",
       "    [1.4359291652845145, -2.264726124485605, -4.174288970206876],\n",
       "    [1.532209508380682, -2.3206789346255245, -1.235204327352191],\n",
       "    [-1.152236803247969, -2.3186824948317932, -2.7187312902570016],\n",
       "    [0.20499514345758382, 0.1466646870455113, -5.306613942351826],\n",
       "    [-0.20006065631856218, -1.3705745549715038, -4.158090760839569],\n",
       "    [1.8395609091379146, -0.9145177706958337, -5.466440726818255],\n",
       "    [1.6819204273992518, -0.9249601286496286, -0.026167384653219584],\n",
       "    [2.3832594220124768, -1.3879859888958725, -2.771233488302381],\n",
       "    [-0.35620629267150566, -1.2060214259651714, -1.3991809715194072],\n",
       "    [1.2854077798366847, -3.6604462499500343, -5.383338990063975],\n",
       "    [-2.104329099764428, -3.2679373477743665, -1.279449330499855],\n",
       "    [-1.9493451593801574, -3.4317582539045435, -4.03872439751547],\n",
       "    [-1.3226794356596834, -3.571918412123173, -6.712082533545123],\n",
       "    [0.584403734607432, -3.1966967968575974, -2.638252538493307]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.272707, 5.339566, 7.199446],\n",
       "   'angles': [80.9547, 110.1931, 118.0852],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.994,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -6.541,\n",
       "  'epsx': 82.3208,\n",
       "  'epsy': 114.8513,\n",
       "  'epsz': 160.9695,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 4.702,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 2.9633333333333334,\n",
       "  'p-Seebeck': 2.926666666666667,\n",
       "  'n-powerfact': 46.876666666666665,\n",
       "  'p-powerfact': 45.66,\n",
       "  'ncond': 135197.25,\n",
       "  'pcond': 135270.90666666665,\n",
       "  'nkappa': 201795156666666.66,\n",
       "  'pkappa': 201640623333333.38,\n",
       "  'ehull': 0.091,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42541.xml target='_blank' >JVASP-42541</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 4.103,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-42541.zip,https://ndownloader.figshare.com/files/24809834',\n",
       "   'OPT-Bandst,JVASP-42541.zip,https://ndownloader.figshare.com/files/23938622',\n",
       "   'DFT-SCF,JVASP-42541.zip,https://ndownloader.figshare.com/files/23366696'],\n",
       "  'nat': 15,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-849511',\n",
       "  'search': '-O-V'},\n",
       " {'jid': 'JVASP-88522',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'BaAl3P2H2O14',\n",
       "  'formation_energy_peratom': -2.22299,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.344648361353434,\n",
       "     3.2291114822048796,\n",
       "     -3.5514979007008716],\n",
       "    [-5.344648361353434, 3.2291114822048796, 3.5514979007008716],\n",
       "    [0.2242890382170554, 0.0, 7.447078297612709]],\n",
       "   'coords': [[0.0064742392157665744,\n",
       "     -3.2314816926762525e-16,\n",
       "     0.005244973777269268],\n",
       "    [-5.225996722966136, 3.2291099999999995, 7.280244948558135],\n",
       "    [-2.5536698235544106, 4.843661794700624, 5.504450857357512],\n",
       "    [-2.5536698235544137, 1.6145582052993768, 5.504450857357514],\n",
       "    [-2.18786070419771, 3.22911, 8.155057589642855],\n",
       "    [2.4251520669123874, 3.229109999999999, -0.6976343927407946],\n",
       "    [-1.775649765846044, 3.22911, 3.826569394418016],\n",
       "    [2.0128122855808086, 3.229109999999999, 3.6307444091453664],\n",
       "    [-0.882055441756328, 0.7742080565774259, 5.093006161166849],\n",
       "    [-0.8820554417563309, 5.6840119434225755, 5.0930061611668505],\n",
       "    [2.1325855354625523, 3.2291099999999995, 2.640330155017144],\n",
       "    [-1.895305230455997, 3.229109999999999, 4.8170062502032165],\n",
       "    [2.0871833374695496, 4.463960699840885, 0.2054630086284757],\n",
       "    [2.087183337469546, 1.9942593001591142, 0.20546300862847813],\n",
       "    [-3.732682975709898, 3.229110000000002, 8.426678938830515],\n",
       "    [-1.8498978485382989, 1.9942623274818325, 7.251941484209708],\n",
       "    [3.9700029561708456, 3.2291099999999995, -0.9691987368654389],\n",
       "    [1.119406813488626, 5.6840240566903875, 2.364493508634143],\n",
       "    [1.8560899676526004, 3.2291099999999995, 5.46302368410246],\n",
       "    [-1.6187880917174644, 3.2291099999999986, 1.9944028427577989],\n",
       "    [-1.849897848538298, 4.463957672518166, 7.251941484209708],\n",
       "    [1.1194068134886266, 0.7741959433096139, 2.3644935086341423]],\n",
       "   'elements': ['Ba',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'P',\n",
       "    'P',\n",
       "    'H',\n",
       "    'H',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.183703, 7.183703, 7.450457],\n",
       "   'angles': [61.8513, 118.1487, 126.5761],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.22731,\n",
       "  'epsx': 10.7823,\n",
       "  'epsy': 17.1064,\n",
       "  'epsz': 13.7675,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '31243',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1689,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88522.xml target='_blank' >JVASP-88522</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.206,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-696776',\n",
       "  'search': '-Al-Ba-H-O-P'},\n",
       " {'jid': 'JVASP-85786',\n",
       "  'spg_number': '67',\n",
       "  'spg_symbol': 'Cmme',\n",
       "  'formula': 'PH2NO2',\n",
       "  'formation_energy_peratom': 0.31347,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.996593284009425, 0.0, 0.0],\n",
       "    [0.0, 3.7451947747616186, 4.379242039792009],\n",
       "    [0.0, -3.7451947747616186, 4.379242039792009]],\n",
       "   'coords': [[2.309974521749832, -2.220446049250313e-16, 6.568860000000001],\n",
       "    [1.686615478250167, 0.0, 2.18962],\n",
       "    [2.58347075984944, -1.09045475615406, 2.1896200000000015],\n",
       "    [1.4131192401505615, -1.0904547561540592, 6.568860000000001],\n",
       "    [1.4131192401505615, 1.0904547561540592, 6.56886],\n",
       "    [2.58347075984944, 1.09045475615406, 2.1896200000000015],\n",
       "    [0.0, 1.8725949999999998, 4.37924],\n",
       "    [0.0, -1.872595, 4.37924],\n",
       "    [3.1300459591792746, 1.5711127929555783e-16, 5.2686404721036775],\n",
       "    [0.866544040820726, 8.354139848526254e-18, 3.4898395278963212],\n",
       "    [0.866544040820726, -8.354139848526254e-18, 0.8894004721036789],\n",
       "    [3.1300459591792746, -1.5711127929555783e-16, 7.869079527896323]],\n",
       "   'elements': ['P', 'P', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [3.99659, 5.762308, 5.762308],\n",
       "   'angles': [81.0751, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.70008,\n",
       "  'epsx': 10.7222,\n",
       "  'epsy': 58.3318,\n",
       "  'epsz': 10.3244,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.8999999999999995,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '26929',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.4997,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85786.xml target='_blank' >JVASP-85786</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '67',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.001,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85786.zip,https://ndownloader.figshare.com/files/25256678',\n",
       "   'OPT-Bandst,JVASP-85786.zip,https://ndownloader.figshare.com/files/24010016',\n",
       "   'DFT-SCF,JVASP-85786.zip,https://ndownloader.figshare.com/files/23566163'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-696678',\n",
       "  'search': '-H-N-O-P'},\n",
       " {'jid': 'JVASP-98719',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'AsClF8',\n",
       "  'formation_energy_peratom': -1.52764,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.374,\n",
       "  'atoms': {'lattice_mat': [[5.409322392295263,\n",
       "     -0.0297081547264159,\n",
       "     1.568657208230614],\n",
       "    [-0.1443057676006641, 5.407478819706597, 1.568657208448571],\n",
       "    [0.3802804183875677, 0.3884243881830924, 9.918421137131908]],\n",
       "   'coords': [[2.822645, 2.883095, 6.52787],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.2524653597816866, 0.6180404342113153, 3.2639349999999676],\n",
       "    [3.392824640218314, 5.148149565788685, 9.79180500000003],\n",
       "    [4.0019261038896525, 2.2563939357601392, 5.395637000777245],\n",
       "    [0.5072358536446825, 4.24174007965143, 2.7008929992227064],\n",
       "    [1.643363896110349, 3.5097960642398616, 7.660102999222759],\n",
       "    [5.1380541463553175, 1.5244499203485704, 10.3548470007773],\n",
       "    [2.0355917681045272, 3.8286545463283197, 5.177470250027713],\n",
       "    [4.447298767990309, 0.737133005588694, 2.9190597499717015],\n",
       "    [0.6750286713598961, 0.5667076491171241, 3.6225270758436],\n",
       "    [1.773321134762953, 1.5191794126905145, 6.161442456522814],\n",
       "    [1.7216564345126744, 1.4664063285824656, 10.284847543478241],\n",
       "    [3.8719688652370485, 4.247010587309485, 6.894297543477186],\n",
       "    [3.9236335654873224, 4.299783671417535, 2.7708924565217545],\n",
       "    [3.3749247753049763, 3.569977934495705, 10.150397075844113],\n",
       "    [4.9702613286401025, 5.199482350882876, 9.433212924156402],\n",
       "    [2.27036522469502, 2.196212065504293, 2.905342924155879],\n",
       "    [1.1979912320096928, 5.029056994411307, 10.1366802500283],\n",
       "    [3.6096982318954725, 1.9375354536716818, 7.878269749972287]],\n",
       "   'elements': ['As',\n",
       "    'As',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.632257, 5.632261, 9.933304],\n",
       "   'angles': [71.6599, 71.6598, 87.2546],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.69158,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '23775',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98719.xml target='_blank' >JVASP-98719</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.074,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-27926',\n",
       "  'search': '-As-Cl-F'},\n",
       " {'jid': 'JVASP-48233',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'Li4Mn5O10',\n",
       "  'formation_energy_peratom': -1.99341,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-5.033851957641203,\n",
       "     -0.2504450476139111,\n",
       "     -0.7071740141084715],\n",
       "    [0.5667956570384916, 4.8642546480718725, 0.0195427180306977],\n",
       "    [-1.2701984407107891, -2.288635484498163, -7.009650566180267]],\n",
       "   'coords': [[-2.3254024610929345, 3.5173037739589468, -2.3965129267691663],\n",
       "    [-2.415371825901097, 1.0548427244092509, -1.0317951068208806],\n",
       "    [-2.824530882248278, 1.1358195527412531, -4.019353382778022],\n",
       "    [-3.3013260195407557, -1.2657201702656418, -5.4036820940958314],\n",
       "    [-4.9688967300434435, -0.3157141553970947, -0.7587230555186851],\n",
       "    [0.121560048760715, 2.4129553194371898, -1.4493074675957762],\n",
       "    [-5.271344914311897, 2.2401183095009074, -4.966681910400285],\n",
       "    [-5.375255045911404, -0.23080343073276033, -3.571310867968748],\n",
       "    [-5.781515787704245, -0.14587513400038957, -6.3838959659216945],\n",
       "    [-1.5852030903034025, 1.8525931865293448, -5.4792479843495325],\n",
       "    [-4.4393233537795656, 0.4818619691157284, -5.103441148295813],\n",
       "    [-1.2341458735815318, 1.7628630747052154, -2.7160884863439185],\n",
       "    [-4.0087023332202, 0.4204207073365573, -2.322645815896843],\n",
       "    [-3.5645737703613047, 2.8004791431235136, -0.936716749588176],\n",
       "    [-3.915666653104885, 2.8902497798205364, -3.69985185257831],\n",
       "    [-0.7105028412971143, 4.171190623405217, -1.31242355179083],\n",
       "    [-1.7079000596131773, -0.6315635161199014, -4.112862972406306],\n",
       "    [-0.8030389044696086, 1.6612030639297168, 0.09043308134356436],\n",
       "    [-4.91351210752594, -1.8723642790976291, -6.525922471264702]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.089446, 4.8972, 7.482411],\n",
       "   'angles': [109.0987, 71.7524, 99.4338],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -5.36074,\n",
       "  'epsx': 20.3965,\n",
       "  'epsy': 93.057,\n",
       "  'epsz': 95.3399,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 10.792999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 22.376666666666665,\n",
       "  'p-Seebeck': 20.173333333333332,\n",
       "  'n-powerfact': 65.54333333333334,\n",
       "  'p-powerfact': 52.34333333333333,\n",
       "  'ncond': 219943.20666666667,\n",
       "  'pcond': 221087.11666666667,\n",
       "  'nkappa': 196777625333333.38,\n",
       "  'pkappa': 198200634333333.25,\n",
       "  'ehull': 0.0471,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48233.xml target='_blank' >JVASP-48233</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 4.599,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48233.zip,https://ndownloader.figshare.com/files/24826574',\n",
       "   'OPT-Bandst,JVASP-48233.zip,https://ndownloader.figshare.com/files/23942003',\n",
       "   'TBMBJ,JVASP-48233.zip,https://ndownloader.figshare.com/files/23668367',\n",
       "   'DFT-SCF,JVASP-48233.zip,https://ndownloader.figshare.com/files/23430938'],\n",
       "  'nat': 19,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763609',\n",
       "  'search': '-Li-Mn-O'},\n",
       " {'jid': 'JVASP-89267',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'CuWO4',\n",
       "  'formation_energy_peratom': -1.80795,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.673250949059831,\n",
       "     0.0101220869816603,\n",
       "     0.579241355892564],\n",
       "    [0.1999226328729259, 4.9200283134295235, 0.1679851767123175],\n",
       "    [-0.0230903354181547, 0.0294252560050181, 5.917593639709277]],\n",
       "   'coords': [[2.4540275782163565, 3.7253509029457126, 4.309786399730616],\n",
       "    [2.396052421783644, 1.234229097054286, 2.355033600269386],\n",
       "    [0.2266752462543575, 3.6763706810919947, 1.1553853595075574],\n",
       "    [4.623404753745642, 1.283209318908003, 5.509434640492443],\n",
       "    [1.0321021220151252, 0.2738146942151395, 0.6706912031005349],\n",
       "    [3.8179778779848768, 4.685765305784861, 5.994128796899464],\n",
       "    [1.2443390864594592, 0.4854380277446203, 3.83229470537736],\n",
       "    [3.605740913540541, 4.474141972255381, 2.832525294622638],\n",
       "    [1.2824245483520504, 2.82675367619056, 2.3369487447977217],\n",
       "    [3.567655451647951, 2.1328263238094407, 4.327871255202275],\n",
       "    [1.1067194072688313, 2.8350235728043036, 5.442055539309314],\n",
       "    [3.7433605927311677, 2.1245564271956963, 1.2227644606906856]],\n",
       "   'elements': ['Cu', 'Cu', 'W', 'W', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [4.709022, 4.926955, 5.917708],\n",
       "   'angles': [87.7704, 83.1574, 87.3286],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.701,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[174.8, 103.5, 97.8, -33.0, -6.1, -45.2],\n",
       "   [103.5, 276.4, 105.5, -48.3, -18.6, -18.1],\n",
       "   [97.8, 105.5, 179.4, -13.5, -22.7, -41.1],\n",
       "   [-33.0, -48.3, -13.5, 68.5, -0.8, -5.1],\n",
       "   [-6.1, -18.6, -22.7, -0.8, 67.8, -0.4],\n",
       "   [-45.2, -18.1, -41.1, -5.1, -0.4, 40.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.50988,\n",
       "  'epsx': 48.0026,\n",
       "  'epsy': 27.0088,\n",
       "  'epsz': 24.7131,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -1.6600000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '16009,84558,163954,24339,4189,69759',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0227,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89267.xml target='_blank' >JVASP-89267</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 7.599,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': [],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 138.24,\n",
       "  'shear_modulus_gv': 57.03,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-510632',\n",
       "  'search': '-Cu-O-W'},\n",
       " {'jid': 'JVASP-85714',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'Sr2CoO3',\n",
       "  'formation_energy_peratom': -2.05349,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.4691483454545917,\n",
       "     2.5171795860865473,\n",
       "     -0.4874954173889386],\n",
       "    [-2.4691483454545917, 2.5171795860865473, 0.4874954173889386],\n",
       "    [-1.085083649034965, 0.0, 7.489727614251569]],\n",
       "   'coords': [[-0.1053941846816833, 2.517180000000003, 5.95850271116001],\n",
       "    [-0.9796858153183162, 2.5171800000000024, 1.5312272888399856],\n",
       "    [-0.54254, 0.0, 3.744865],\n",
       "    [-0.54254, 2.51718, 3.744865],\n",
       "    [-2.606892733341311, 2.5171799999999998, 6.282872557902207],\n",
       "    [1.5218127333413107, 2.5171799999999998, 1.206857442097791]],\n",
       "   'elements': ['Sr', 'Sr', 'Co', 'O', 'O', 'O'],\n",
       "   'abc': [3.559572, 3.559572, 7.567923],\n",
       "   'angles': [76.4086, 103.5914, 89.9917],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.13604,\n",
       "  'epsx': 41.995,\n",
       "  'epsy': 43.057,\n",
       "  'epsz': 10.2461,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.889,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '99894',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.3315,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85714.xml target='_blank' >JVASP-85714</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.181,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85714.zip,https://ndownloader.figshare.com/files/25256225',\n",
       "   'OPT-Bandst,JVASP-85714.zip,https://ndownloader.figshare.com/files/24009542',\n",
       "   'DFT-SCF,JVASP-85714.zip,https://ndownloader.figshare.com/files/23566043'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-644424',\n",
       "  'search': '-Co-O-Sr'},\n",
       " {'jid': 'JVASP-98039',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'Ho5CoSb2',\n",
       "  'formation_energy_peratom': -0.74275,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[7.809479297652228, -0.0, 0.0],\n",
       "    [-0.0, 8.69890402776787, 0.0],\n",
       "    [0.0, 0.0, 12.072102443966594]],\n",
       "   'coords': [[1.2024093022050248, 6.524175, 9.623901748818689],\n",
       "    [2.51566078082698, 4.016048027422311, 6.818010324373705],\n",
       "    [6.4204007808269825, 4.682851972577688, 11.290139675626296],\n",
       "    [5.293819219173018, 8.365498027422312, 5.254089675626296],\n",
       "    [1.3890792191730177, 0.333401972577688, 0.7819603243737033],\n",
       "    [1.3890792191730177, 4.016048027422311, 0.7819603243737033],\n",
       "    [2.51566078082698, 0.333401972577688, 6.818010324373705],\n",
       "    [6.4204007808269825, 8.365498027422312, 11.290139675626296],\n",
       "    [6.8654887441911185, 6.524175, 2.328149791868926],\n",
       "    [2.9607487441911196, 2.174725, 3.707900208131076],\n",
       "    [5.293819219173018, 4.682851972577688, 5.254089675626296],\n",
       "    [4.8487312558088815, 6.524175, 8.36419979186893],\n",
       "    [0.3782836213446878, 6.524175, 6.061502046686018],\n",
       "    [4.283023621344686, 2.174725, 12.046647953313984],\n",
       "    [7.431196378655314, 2.174725, 6.010597953313984],\n",
       "    [3.526456378655313, 6.524175, 0.02545204668601766],\n",
       "    [2.7023306977949746, 6.524175, 3.5878517488186894],\n",
       "    [6.607070697794977, 2.174725, 2.448198251181311],\n",
       "    [5.107149302205023, 2.174725, 8.484248251181311],\n",
       "    [0.9439912558088804, 2.174725, 9.74395020813107],\n",
       "    [0.5436425774064284, 6.524175, 0.12309397275019777],\n",
       "    [4.448382577406427, 2.174725, 5.912956027249805],\n",
       "    [7.265837422593572, 2.174725, 11.949006027249801],\n",
       "    [3.3610974225935712, 6.524175, 6.159143972750199],\n",
       "    [7.25091922570394, 4.4227156612686285, 8.126757524765065],\n",
       "    [7.25091922570394, 8.625634338731372, 8.126757524765065],\n",
       "    [3.3461792257039393, 0.07326566126862917, 9.981392475234935],\n",
       "    [0.5585607742960615, 4.276184338731372, 3.945342475234935],\n",
       "    [4.46330077429606, 4.4227156612686285, 2.0907075247650644],\n",
       "    [0.5585607742960615, 0.07326566126862917, 3.945342475234935],\n",
       "    [4.46330077429606, 8.625634338731372, 2.0907075247650644],\n",
       "    [3.3461792257039393, 4.276184338731372, 9.981392475234935]],\n",
       "   'elements': ['Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb'],\n",
       "   'abc': [7.80948, 8.6989, 12.0721],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.99079,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '159182',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98039.xml target='_blank' >JVASP-98039</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 9.129,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 32,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-510594',\n",
       "  'search': '-Co-Ho-Sb'},\n",
       " {'jid': 'JVASP-85366',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'K2FeCuC6N6',\n",
       "  'formation_energy_peratom': -0.06705,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.412,\n",
       "  'atoms': {'lattice_mat': [[6.133066270847911,\n",
       "     -0.1530921888488301,\n",
       "     3.285873123870446],\n",
       "    [1.783806788347689, 5.730517863408788, 3.545343567206815],\n",
       "    [-0.1893495136776216, 0.1486469263479709, 6.966176878887831]],\n",
       "   'coords': [[5.566935405245636, 4.336026961242725, 10.280896617895491],\n",
       "    [2.160817873355659, 1.3900709067121026, 3.5163600906847066],\n",
       "    [-1.4341241245446798e-05, -3.093344549298319e-05, -4.231727980938223e-05],\n",
       "    [3.8636565152961064, 2.8631563831639624, 6.898816693640345],\n",
       "    [1.869195265451619, 4.827445044494722, 8.950586406497294],\n",
       "    [5.858284906266112, 0.898581248336037, 4.846782475209203],\n",
       "    [2.70675613176069, 4.4511286983151575, 4.5584019578374315],\n",
       "    [6.252876332500864, 4.757546750674555, 7.102280026660498],\n",
       "    [5.020782874786026, 1.2749139799604305, 9.238953666939521],\n",
       "    [1.4746415601803948, 0.9685156852853443, 6.6950557144149485],\n",
       "    [4.349667833107656, 2.0549063170303086, 8.66286354847965],\n",
       "    [5.692819150679125, 1.5481170843980672, 5.813475212328271],\n",
       "    [2.56759083167686, 1.38338065119709, 6.540341567689388],\n",
       "    [5.1599024113277245, 4.342750541463829, 7.257094374882453],\n",
       "    [2.034686389848205, 4.177848742104575, 7.983939122957462],\n",
       "    [3.3778891280686616, 3.671264708056615, 5.134637308393111]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'Fe',\n",
       "    'Cu',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N'],\n",
       "   'abc': [6.959521, 6.970672, 6.970338],\n",
       "   'angles': [58.7425, 63.4198, 63.4125],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.983,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.74723,\n",
       "  'epsx': 8.8903,\n",
       "  'epsy': 7.5417,\n",
       "  'epsz': 6.6008,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.962,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '28654',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.167,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85366.xml target='_blank' >JVASP-85366</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.368,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85366.zip,https://ndownloader.figshare.com/files/25254431',\n",
       "   'OPT-Bandst,JVASP-85366.zip,https://ndownloader.figshare.com/files/24007526',\n",
       "   'DFT-SCF,JVASP-85366.zip,https://ndownloader.figshare.com/files/23545355'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-601952',\n",
       "  'search': '-C-Cu-Fe-K-N'},\n",
       " {'jid': 'JVASP-98935',\n",
       "  'spg_number': '176',\n",
       "  'spg_symbol': 'P6_3/m',\n",
       "  'formula': 'TlCuHCO4',\n",
       "  'formation_energy_peratom': -1.05728,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.502,\n",
       "  'atoms': {'lattice_mat': [[10.992188663267875, -3.983096359e-07, 0.0],\n",
       "    [-5.496093988037402, 9.519515240105381, -0.0],\n",
       "    [-0.0, -0.0, 6.0721199399454]],\n",
       "   'coords': [[5.577586880891867, 6.859416172805663, 1.51803],\n",
       "    [8.647730051885958, 1.259480963412538, 1.51803],\n",
       "    [2.262973067222173, 1.4006228637818023, 1.51803],\n",
       "    [-0.08148688089187021, 2.6601038271943387, 4.55409],\n",
       "    [-3.1516300518859603, 8.260039036587465, 4.55409],\n",
       "    [3.2331269327778385, 8.1188971362182, 4.55409],\n",
       "    [5.496095, 0.0, 0.0],\n",
       "    [-2.748045, 4.75976, 0.0],\n",
       "    [2.7480500000000005, 4.75976, 0.0],\n",
       "    [-2.748045, 4.75976, 3.03606],\n",
       "    [2.7480500000000005, 4.75976, 3.03606],\n",
       "    [5.496095, 0.0, 3.03606],\n",
       "    [6.612958327615598, 3.843769281121216, 1.51803],\n",
       "    [5.518418197386641, 1.870644665130294, 1.51803],\n",
       "    [4.356913474997675, 3.805106053748491, 1.51803],\n",
       "    [-1.1168583276156765, 5.675750718878781, 4.55409],\n",
       "    [-0.022318197386609458, 7.648875334869643, 4.55409],\n",
       "    [1.1391865250023268, 5.714413946251509, 4.55409],\n",
       "    [3.6562140193243664, 1.8344039176181357, 4.55409],\n",
       "    [7.575444963678351, 2.2491728317677873, 4.55409],\n",
       "    [5.256631016997295, 5.435943250614071, 4.55409],\n",
       "    [1.8398859806756318, 7.685116082381862, 1.51803],\n",
       "    [-2.079344963678342, 7.2703471682322105, 1.51803],\n",
       "    [0.239468983002711, 4.083576749385924, 1.51803],\n",
       "    [7.339195084698618, 0.9929291211682643, 4.55409],\n",
       "    [-0.9665942788644226, 3.6600527149232125, 1.51803],\n",
       "    [2.8096995284458544, 6.852396311049846, 1.51803],\n",
       "    [-1.843095084698621, 8.526590878831739, 1.51803],\n",
       "    [0.8549360577896793, 4.282366411997208, 0.3778443007360884],\n",
       "    [1.3599959016716867, 8.11873151871546, 0.3778443007360884],\n",
       "    [-2.214921959461359, 6.6379420692873286, 0.3778443007360884],\n",
       "    [4.641163942210327, 5.237153588002794, 3.41390430073609],\n",
       "    [4.136104098328317, 1.4007884812845344, 3.41390430073609],\n",
       "    [7.711021959461359, 2.881577930712674, 3.41390430073609],\n",
       "    [4.641163942210327, 5.237153588002794, 5.69427569926391],\n",
       "    [4.1361040983283175, 1.4007884812845337, 5.69427569926391],\n",
       "    [0.8549360577896793, 4.282366411997208, 2.6582156992639123],\n",
       "    [1.3599959016716867, 8.11873151871546, 2.6582156992639123],\n",
       "    [-2.214921959461359, 6.6379420692873286, 2.6582156992639123],\n",
       "    [2.1140253444193897, 5.780495777443435, 4.55409],\n",
       "    [-0.5669656828494425, 8.460069945395091, 4.55409],\n",
       "    [-1.5470496615699474, 4.798474277161477, 4.55409],\n",
       "    [3.3820746555806127, 3.739024222556563, 1.51803],\n",
       "    [6.063065682849442, 1.0594500546049108, 1.51803],\n",
       "    [7.043149661569947, 4.721045722838523, 1.51803],\n",
       "    [2.686400471554143, 2.6671236889501544, 4.55409],\n",
       "    [7.711021959461359, 2.881577930712674, 5.69427569926391],\n",
       "    [6.462694278864418, 5.859467285076791, 4.55409]],\n",
       "   'elements': ['Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [10.99219, 10.992191, 6.07212],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 5.92,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.91525,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 5.7219999999999995,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '74875',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0095,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98935.xml target='_blank' >JVASP-98935</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '176',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 5.409,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 48,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-733590',\n",
       "  'search': '-C-Cu-H-O-Tl'},\n",
       " {'jid': 'JVASP-42722',\n",
       "  'spg_number': '9',\n",
       "  'spg_symbol': 'Cc',\n",
       "  'formula': 'LiCoOF2',\n",
       "  'formation_energy_peratom': -2.01045,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.918844007186759,\n",
       "     0.0244153288879164,\n",
       "     0.0441606393931225],\n",
       "    [-2.2004867741988554, 4.3990418257818025, -0.0442469233050568],\n",
       "    [-2.1350707420419774, -1.7346554915446215, 4.464433450279126]],\n",
       "   'coords': [[2.6589834157085823, 1.269363820247673, 1.5634646286966147],\n",
       "    [0.6225668132626244, 2.8154044542779797, 3.7735053872740285],\n",
       "    [0.24945117871837885, 2.8892117400172954, 0.9615276904777055],\n",
       "    [0.2892374794190905, -0.16621867925677847, 3.215892319811184],\n",
       "    [-1.0298709530549368, -0.057067982931529995, 4.427957726949206],\n",
       "    [1.756865047931353, -0.3822300030384481, 2.2179857778441474],\n",
       "    [3.202328748456819, 0.07594337059384393, 0.04498131311703976],\n",
       "    [1.3317441768396634, 1.1524574441341984, 4.3554732014570074],\n",
       "    [-0.45586671727594125, 1.3634672244344814, 2.1010991282535607],\n",
       "    [1.9327094387143504, 2.8695609528012853, 2.255046083039524]],\n",
       "   'elements': ['Li', 'Li', 'Co', 'Co', 'O', 'O', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [4.919099, 4.918909, 5.243921],\n",
       "   'angles': [96.9701, 113.6488, 116.2936],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.258,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -3.63257,\n",
       "  'epsx': 95.8872,\n",
       "  'epsy': 69.9087,\n",
       "  'epsz': 115.2353,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 4.1129999999999995,\n",
       "  'max_efg': 81.448,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -61.35666666666666,\n",
       "  'p-Seebeck': -61.79666666666666,\n",
       "  'n-powerfact': 1583.3100000000002,\n",
       "  'p-powerfact': 1591.8866666666665,\n",
       "  'ncond': 558193.05,\n",
       "  'pcond': 566658.8433333334,\n",
       "  'nkappa': 919828383333333.5,\n",
       "  'pkappa': 917373683333333.5,\n",
       "  'ehull': 0.1555,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'a',\n",
       "    '-0.181',\n",
       "    '-0.05',\n",
       "    '-0.135',\n",
       "    '-0.05',\n",
       "    '-0.194',\n",
       "    '-0.282',\n",
       "    '-0.135',\n",
       "    '-0.282',\n",
       "    '0.374'],\n",
       "   ['Co',\n",
       "    'a',\n",
       "    '-20.691',\n",
       "    '-12.616',\n",
       "    '-17.601',\n",
       "    '-12.616',\n",
       "    '14.813',\n",
       "    '25.11',\n",
       "    '-17.601',\n",
       "    '25.11',\n",
       "    '5.878'],\n",
       "   ['O',\n",
       "    'a',\n",
       "    '8.178',\n",
       "    '-15.264',\n",
       "    '-51.23',\n",
       "    '-15.264',\n",
       "    '-10.04',\n",
       "    '26.019',\n",
       "    '-51.23',\n",
       "    '26.019',\n",
       "    '1.862'],\n",
       "   ['F',\n",
       "    'a',\n",
       "    '-33.254',\n",
       "    '18.205',\n",
       "    '-6.895',\n",
       "    '18.205',\n",
       "    '48.707',\n",
       "    '-81.448',\n",
       "    '-6.895',\n",
       "    '-81.448',\n",
       "    '-15.453']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42722.xml target='_blank' >JVASP-42722</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '9',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.102,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-42722.zip,https://ndownloader.figshare.com/files/24810596',\n",
       "   'OPT-Bandst,JVASP-42722.zip,https://ndownloader.figshare.com/files/23939141',\n",
       "   'TBMBJ,JVASP-42722.zip,https://ndownloader.figshare.com/files/23672015',\n",
       "   'DFT-SCF,JVASP-42722.zip,https://ndownloader.figshare.com/files/23367806'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-850916',\n",
       "  'search': '-Co-F-Li-O'},\n",
       " {'jid': 'JVASP-42222',\n",
       "  'spg_number': '43',\n",
       "  'spg_symbol': 'Fdd2',\n",
       "  'formula': 'Na2BiO3',\n",
       "  'formation_energy_peratom': -1.55026,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.101,\n",
       "  'atoms': {'lattice_mat': [[5.9245669234708584,\n",
       "     0.0075459988035142,\n",
       "     -0.0001147147518318],\n",
       "    [-2.045809473062658, 5.560187852742018, -0.0031536329997542],\n",
       "    [-1.9393696354508152, -2.7783173770304033, 10.261751410524035]],\n",
       "   'coords': [[2.966331409331306, 0.013201415830729061, 0.058511690544767556],\n",
       "    [1.9435594987922244, 2.7937580046740504, 1.611397426749791],\n",
       "    [2.966069874890358, 0.015080962383746926, 3.4673317300308555],\n",
       "    [1.9433782138847129, 2.7960054003159787, 5.068971814450063],\n",
       "    [0.004048588315949116, 0.012378632825985244, 5.1886371102008715],\n",
       "    [2.9674115192338753, 0.016596718672705894, 6.743061802971022],\n",
       "    [0.004453827050496831, 0.014343308733736088, 8.59744062393973],\n",
       "    [2.966510481477003, 0.018716896497279062, 10.20056604286139],\n",
       "    [-1.0186959759888428, 2.7935779389793316, 6.835699680005303],\n",
       "    [1.9436311676748979, 2.797797597331941, 8.530985763160523],\n",
       "    [0.003804677527218187, 0.01019792039104295, 1.7072236177796922],\n",
       "    [-1.01892079918383, 2.791353293731355, 3.401006270329099],\n",
       "    [3.0324787306992973, 4.311141104843435, 0.12363249543990652],\n",
       "    [-0.264674382073319, 4.318435709565969, 1.7412943899036717],\n",
       "    [4.151162927516194, 1.2699801721650903, 1.7431118352189974],\n",
       "    [3.0075730403060175, 4.2676913577053925, 3.2278732608739364],\n",
       "    [0.8788189614770675, 1.3222555189104732, 3.22950798171821],\n",
       "    [-0.12599110405740496, 4.028818305966381, 5.253825339907203],\n",
       "    [-1.9117486683069178, 1.556543606975329, 5.255437824041186],\n",
       "    [0.7715748434906636, 1.5602292542137917, 6.872601523471636],\n",
       "    [-0.7632865925569435, -1.5333127409808778, 6.875177364850699],\n",
       "    [1.9540939939929884, -1.490747049926604, 8.361228610005227],\n",
       "    [-1.9451355831733406, 1.5192340099764645, 8.359592121791302],\n",
       "    [0.854073889620306, 1.2751628742772996, 0.12539777861491241]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.924575, 5.924615, 10.806652],\n",
       "   'angles': [100.359, 100.3585, 110.1275],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 30.53,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -3.0405,\n",
       "  'epsx': 5.3752,\n",
       "  'epsy': 5.2076,\n",
       "  'epsz': 5.6555,\n",
       "  'mepsx': 4.0015,\n",
       "  'mepsy': 3.9365,\n",
       "  'mepsz': 4.1185,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0002,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42222.xml target='_blank' >JVASP-42222</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '43',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.951,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-42222.zip,https://ndownloader.figshare.com/files/24811925',\n",
       "   'OPT-Bandst,JVASP-42222.zip,https://ndownloader.figshare.com/files/23937800',\n",
       "   'TBMBJ,JVASP-42222.zip,https://ndownloader.figshare.com/files/23671667',\n",
       "   'DFT-SCF,JVASP-42222.zip,https://ndownloader.figshare.com/files/23375552'],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 1.612,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-780656',\n",
       "  'search': '-Bi-Na-O'},\n",
       " {'jid': 'JVASP-38614',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'MgPbO3',\n",
       "  'formation_energy_peratom': -1.323,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.007461555402501, 0.0, 0.0],\n",
       "    [0.0, 4.007461555402501, 0.0],\n",
       "    [-0.0, 0.0, 4.007461555402501]],\n",
       "   'coords': [[2.00373, 2.00373, 2.00373],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.00373, 2.00373, 0.0],\n",
       "    [2.00373, 0.0, 2.00373],\n",
       "    [0.0, 2.00373, 2.00373]],\n",
       "   'elements': ['Mg', 'Pb', 'O', 'O', 'O'],\n",
       "   'abc': [4.00746, 4.00746, 4.00746],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 0.391,\n",
       "  'elastic_tensor': [[147.9, 55.6, 55.6, 0.0, 0.0, -0.0],\n",
       "   [55.6, 147.9, 55.6, 0.0, 0.0, 0.0],\n",
       "   [55.6, 55.6, 147.9, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, -17.4, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, -17.4, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 0.0, -17.4]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 0.3937,\n",
       "  'maxdiff_bz': 0.5489,\n",
       "  'encut': 1000,\n",
       "  'optb88vdw_total_energy': -3.08729,\n",
       "  'epsx': 126.1907,\n",
       "  'epsy': 126.1907,\n",
       "  'epsz': 126.1907,\n",
       "  'mepsx': 107.5084,\n",
       "  'mepsy': 110.4932,\n",
       "  'mepsz': 107.0316,\n",
       "  'modes': [-121.54, -54.1, 0.02, 0.02, 0.02, 261.19, 613.62],\n",
       "  'magmom_outcar': 1.697,\n",
       "  'max_efg': 98.474,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 19.33,\n",
       "  'p-Seebeck': 18.93,\n",
       "  'n-powerfact': 727.57,\n",
       "  'p-powerfact': 700.69,\n",
       "  'ncond': 1947574.1000000003,\n",
       "  'pcond': 1955262.8,\n",
       "  'nkappa': 2553892600000000.0,\n",
       "  'pkappa': 2558049800000000.5,\n",
       "  'ehull': 0.4588,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Mg',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0'],\n",
       "   ['Pb', 'a', '0.0', '0.0', '0.0', '0.0', '-0.0', '0.0', '0.0', '0.0', '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '49.237',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '49.237',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-98.474']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38614.xml target='_blank' >JVASP-38614</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 7.212,\n",
       "  'poisson': 0.59,\n",
       "  'raw_files': ['FD-ELAST,JVASP-38614.zip,https://ndownloader.figshare.com/files/23075945',\n",
       "   'OPT-LOPTICS,JVASP-38614.zip,https://ndownloader.figshare.com/files/24293420',\n",
       "   'OPT-Bandst,JVASP-38614.zip,https://ndownloader.figshare.com/files/23908736',\n",
       "   'TBMBJ,JVASP-38614.zip,https://ndownloader.figshare.com/files/23664059',\n",
       "   'DFT-SCF,JVASP-38614.zip,https://ndownloader.figshare.com/files/23356700'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 86.37,\n",
       "  'shear_modulus_gv': 8.02,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-976722',\n",
       "  'search': '-Mg-O-Pb'},\n",
       " {'jid': 'JVASP-22722',\n",
       "  'spg_number': '59',\n",
       "  'spg_symbol': 'Pmmn',\n",
       "  'formula': 'MoBr3',\n",
       "  'formation_energy_peratom': -0.56148,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.558,\n",
       "  'atoms': {'lattice_mat': [[6.7693669268951515, 0.0, -0.0],\n",
       "    [0.0, 11.636513127861326, 0.0],\n",
       "    [0.0, 0.0, 5.686183554714543]],\n",
       "   'coords': [[1.7879943188299279, 2.9091275, 0.26111741424654555],\n",
       "    [1.7879943188299279, 2.9091275, 2.581966899573469],\n",
       "    [4.981368911800038, 8.7273825, 3.1042074142465452],\n",
       "    [4.981368911800038, 8.7273825, 5.42505689957347],\n",
       "    [0.6319798928839461, 0.8959852848492968, 1.421545],\n",
       "    [4.107624146298513, 2.9091275, 1.421545],\n",
       "    [0.6319798928839461, 4.922258078640731, 1.421545],\n",
       "    [3.9561936712844457, 6.9509018412132235, 1.421545],\n",
       "    [0.26903127532667687, 8.7273825, 1.421545],\n",
       "    [3.9561936712844457, 10.503863158786775, 1.421545],\n",
       "    [2.8131763287155502, 1.1326468412132331, 4.264640686179986],\n",
       "    [6.5003454940433025, 2.9091275, 4.264640686179986],\n",
       "    [2.8131763287155502, 4.685608158786765, 4.264640686179986],\n",
       "    [6.137390107116053, 6.7142519213592715, 4.264640686179986],\n",
       "    [2.661745853701486, 8.7273825, 4.264640686179986],\n",
       "    [6.137390107116053, 10.740524715150698, 4.264640686179986]],\n",
       "   'elements': ['Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'Mo',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br'],\n",
       "   'abc': [6.76937, 11.63651, 5.68618],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [1.5, 1.88, 0.57], 'n': [2.57, 4.02, 0.88]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -2.46966,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 2.4899999999999998,\n",
       "  'avg_hole_mass': 1.3166666666666667,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 19.73679756,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 10.43916717,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 9.29763039,\n",
       "  'max_ir_mode': 330.93,\n",
       "  'min_ir_mode': 21.42,\n",
       "  'n-Seebeck': -383.76,\n",
       "  'p-Seebeck': 312.5833333333333,\n",
       "  'n-powerfact': 681.61,\n",
       "  'p-powerfact': 1182.4166666666667,\n",
       "  'ncond': 3781.82,\n",
       "  'pcond': 11364.890000000001,\n",
       "  'nkappa': 45851322033333.336,\n",
       "  'pkappa': 80610736333333.36,\n",
       "  'ehull': 0.004,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '1D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22722.xml target='_blank' >JVASP-22722</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '59',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.977,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-22722.zip,https://ndownloader.figshare.com/files/22948940',\n",
       "   'OPT-Bandst,JVASP-22722.zip,https://ndownloader.figshare.com/files/23838434',\n",
       "   'DFT-SCF,JVASP-22722.zip,https://ndownloader.figshare.com/files/23286899'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-864746',\n",
       "  'search': '-Br-Mo'},\n",
       " {'jid': 'JVASP-86679',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'K2Ga3',\n",
       "  'formation_energy_peratom': -0.22092,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.213,\n",
       "  'atoms': {'lattice_mat': [[5.7492773380549265,\n",
       "     -1.9005607e-09,\n",
       "     -2.2006508339269995],\n",
       "    [-0.8423426411118302, 5.687235512768369, -2.2006508330155796],\n",
       "    [-0.0492090691950042, -0.0570342897274203, 8.481860375814636]],\n",
       "   'coords': [[1.877373956805261, 2.1759175356631344, 4.904702516046005],\n",
       "    [0.78096, 4.236915000000001, 2.0402799999999996],\n",
       "    [2.9803560431947385, 3.454292464336865, -0.8241425160460046],\n",
       "    [4.07677, 1.393295, 2.0402799999999996],\n",
       "    [-0.24832277363197686, 1.6766047096376406, -0.6487540800593926],\n",
       "    [0.688819377274185, 0.7983567453203532, 1.7995551475483251],\n",
       "    [1.694894170991369, 1.1022082010000001e-12, -0.6487540800592787],\n",
       "    [-0.5940172263680228, 4.010635290362358, -1.5518959199406066],\n",
       "    [4.168910671935817, 4.831853311709647, 2.2809963705916974],\n",
       "    [4.054385829008631, -1.1022082010000001e-12, -1.5518959199407214]],\n",
       "   'elements': ['K', 'K', 'K', 'K', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'],\n",
       "   'abc': [6.156061, 6.156062, 8.482194],\n",
       "   'angles': [111.2772, 111.2772, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 90,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': 0.6233,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '160496',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86679.xml target='_blank' >JVASP-86679</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 3.459,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86679.zip,https://ndownloader.figshare.com/files/24009731',\n",
       "   'DFT-SCF,JVASP-86679.zip,https://ndownloader.figshare.com/files/23568110'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568052',\n",
       "  'search': '-Ga-K'},\n",
       " {'jid': 'JVASP-64133',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4SnSe',\n",
       "  'formation_energy_peratom': -0.09602,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.907568004691451, 4.907568004691451],\n",
       "    [4.907568004691451, 0.0, 4.907568004691451],\n",
       "    [4.907568004691451, 4.907568004691451, 0.0]],\n",
       "   'coords': [[6.131115124786506, 3.684029782783516, 3.684029782783516],\n",
       "    [6.131115124786506, 6.131115124786506, 6.131115124786506],\n",
       "    [3.684029782783516, 6.131115124786506, 3.684029782783516],\n",
       "    [3.684029782783516, 3.684029782783516, 6.131115124786506],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.453785, 2.453785, 2.453785]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sn', 'Se'],\n",
       "   'abc': [6.940352, 6.940352, 6.940352],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.28049,\n",
       "  'epsx': 95.9453,\n",
       "  'epsy': 95.9453,\n",
       "  'epsz': 95.9453,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9774,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64133.xml target='_blank' >JVASP-64133</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.247,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64133.zip,https://ndownloader.figshare.com/files/24861248',\n",
       "   'OPT-Bandst,JVASP-64133.zip,https://ndownloader.figshare.com/files/23977583',\n",
       "   'DFT-SCF,JVASP-64133.zip,https://ndownloader.figshare.com/files/23472665'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ff354e11b6061baa',\n",
       "  'search': '-Ba-Se-Sn'},\n",
       " {'jid': 'JVASP-90169',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'ErAlCu',\n",
       "  'formation_energy_peratom': -0.50333,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -3.98347823571066],\n",
       "    [-3.4919404798547795, -6.048218717979985, 0.0],\n",
       "    [-3.4919303093515257, 6.048213042830528, 0.0]],\n",
       "   'coords': [[-2.04362369276197, -3.5396615322823526, -1.99174],\n",
       "    [-2.8965154408486202, 7.65023991921553e-05, -1.99174],\n",
       "    [-5.535544508492068, -2.5084261117281335, -1.99174],\n",
       "    [-0.8298131435064593, -1.437279120149318, 0.0],\n",
       "    [-5.324138298800451, 5.757382293047026e-05, 0.0],\n",
       "    [-4.321748199823339, -4.610817308157091, 0.0],\n",
       "    [-3.4918934257513503, 2.0161420988716583, 0.0],\n",
       "    [-3.491894786216997, -2.0160104377867456, 0.0],\n",
       "    [-3.491905817858745, -6.048160794770135, -1.99174]],\n",
       "   'elements': ['Er', 'Er', 'Er', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu'],\n",
       "   'abc': [3.98348, 6.983882, 6.983869],\n",
       "   'angles': [120.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -1.6694,\n",
       "  'epsx': 148.6564,\n",
       "  'epsy': 148.6567,\n",
       "  'epsz': 81.684,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90169.xml target='_blank' >JVASP-90169</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 7.632,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078592',\n",
       "  'search': '-Al-Cu-Er'},\n",
       " {'jid': 'JVASP-64910',\n",
       "  'spg_number': '119',\n",
       "  'spg_symbol': 'I-4m2',\n",
       "  'formula': 'MgBe2Mo',\n",
       "  'formation_energy_peratom': 0.36248,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.7708282566339961,\n",
       "     1.7708282566339961,\n",
       "     4.095611014950335],\n",
       "    [1.7708282566339961, -1.7708282566339961, 4.095611014950335],\n",
       "    [1.7708282566339961, 1.7708282566339961, -4.095611014950335]],\n",
       "   'coords': [[0.0, 0.0, 4.09561],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.77083, 0.0, 2.047805],\n",
       "    [1.1102230246251565e-16, 1.7708299999999997, 2.047805]],\n",
       "   'elements': ['Mg', 'Be', 'Be', 'Mo'],\n",
       "   'abc': [4.800594, 4.800594, 4.800594],\n",
       "   'angles': [136.7072, 136.7072, 62.8889],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[141.5, 134.6, 87.5, 0.0, -0.0, -0.0],\n",
       "   [134.6, 141.5, 87.5, 0.0, 0.0, 0.0],\n",
       "   [87.5, 87.5, 139.6, 0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 132.4, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 8.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, -0.0, 8.0]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -2.57035,\n",
       "  'epsx': 92.2386,\n",
       "  'epsy': 92.2386,\n",
       "  'epsz': 94.6418,\n",
       "  'mepsx': 106.3469,\n",
       "  'mepsy': 106.3469,\n",
       "  'mepsz': 109.1375,\n",
       "  'modes': [-206.75,\n",
       "   -0.3,\n",
       "   -0.3,\n",
       "   -0.16,\n",
       "   82.09,\n",
       "   103.7,\n",
       "   172.98,\n",
       "   186.82,\n",
       "   225.93,\n",
       "   289.12,\n",
       "   290.81,\n",
       "   333.96,\n",
       "   386.27,\n",
       "   424.69,\n",
       "   447.2,\n",
       "   462.15,\n",
       "   474.59],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 86.182,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.5834,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Mg',\n",
       "    'b',\n",
       "    '10.021',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '10.021',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-20.042'],\n",
       "   ['Be',\n",
       "    'a',\n",
       "    '2.508',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '2.508',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-5.015'],\n",
       "   ['Be',\n",
       "    'd',\n",
       "    '-3.858',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-3.858',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '7.716'],\n",
       "   ['Mo',\n",
       "    'c',\n",
       "    '-43.091',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-43.091',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '86.182']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64910.xml target='_blank' >JVASP-64910</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '119',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.469,\n",
       "  'poisson': 0.41,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64910.zip,https://ndownloader.figshare.com/files/23078810',\n",
       "   'OPT-LOPTICS,JVASP-64910.zip,https://ndownloader.figshare.com/files/24864005',\n",
       "   'OPT-Bandst,JVASP-64910.zip,https://ndownloader.figshare.com/files/23975612',\n",
       "   'TBMBJ,JVASP-64910.zip,https://ndownloader.figshare.com/files/23686811',\n",
       "   'DFT-SCF,JVASP-64910.zip,https://ndownloader.figshare.com/files/23489255'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 115.76,\n",
       "  'shear_modulus_gv': 37.21,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-48636ce97bce5c11',\n",
       "  'search': '-Be-Mg-Mo'},\n",
       " {'jid': 'JVASP-63917',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TePd',\n",
       "  'formation_energy_peratom': 0.07663,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.901286002292812, 4.901286002292812],\n",
       "    [4.901286002292812, -0.0, 4.901286002292812],\n",
       "    [4.901286002292812, 4.901286002292812, -0.0]],\n",
       "   'coords': [[6.129487218229078, 3.6730976830609467, 3.6730976830609467],\n",
       "    [6.129487218229078, 6.129487218229078, 6.129487218229078],\n",
       "    [3.6730976830609467, 6.129487218229078, 3.6730976830609467],\n",
       "    [3.6730976830609467, 3.6730976830609467, 6.129487218229078],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.450645, 2.450645, 2.450645]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Te', 'Pd'],\n",
       "   'abc': [6.931471, 6.931471, 6.931471],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.27841,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9472,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63917.xml target='_blank' >JVASP-63917</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.524,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-63917.zip,https://ndownloader.figshare.com/files/23976149',\n",
       "   'DFT-SCF,JVASP-63917.zip,https://ndownloader.figshare.com/files/23471432'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-1eee76d3d225eeb8',\n",
       "  'search': '-Ba-Pd-Te'},\n",
       " {'jid': 'JVASP-14998',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Al2Au',\n",
       "  'formation_energy_peratom': -0.48294,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.7095952011643814,\n",
       "     3.9887e-10,\n",
       "     2.141736017734145],\n",
       "    [1.2365314011402435, 3.4974398201672137, 2.141736017734145],\n",
       "    [0.0, -0.0, 4.28347203546829]],\n",
       "   'coords': [[3.7095975, 2.62308, 6.4252125],\n",
       "    [1.2365325, 0.87436, 2.1417375],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Al', 'Al', 'Au'],\n",
       "   'abc': [4.283478, 4.283473, 4.28347],\n",
       "   'angles': [59.9999, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.795,\n",
       "  'elastic_tensor': [[143.0, 86.7, 86.7, 0.0, -0.0, 0.0],\n",
       "   [86.7, 143.0, 86.7, -0.0, 0.0, -0.0],\n",
       "   [86.7, 86.7, 143.0, -0.0, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 50.0, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 50.0, -0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -0.0, 50.0]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 90,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -2.17138,\n",
       "  'epsx': 101.2873,\n",
       "  'epsy': 101.2873,\n",
       "  'epsz': 101.2873,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.08,\n",
       "   -0.08,\n",
       "   -0.08,\n",
       "   85.65,\n",
       "   117.41,\n",
       "   197.77,\n",
       "   203.69,\n",
       "   218.97,\n",
       "   252.58,\n",
       "   291.15,\n",
       "   293.14],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '606022,151405,606029,606031,606033,606036,57501',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 5.79,\n",
       "  'p-Seebeck': 5.64,\n",
       "  'n-powerfact': 389.56,\n",
       "  'p-powerfact': 371.5,\n",
       "  'ncond': 11623477.333333334,\n",
       "  'pcond': 11677491.333333334,\n",
       "  'nkappa': 1.6880729333333328e+16,\n",
       "  'pkappa': 1.6960135333333328e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14998.xml target='_blank' >JVASP-14998</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 7.498,\n",
       "  'poisson': 0.33,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14998.zip,https://ndownloader.figshare.com/files/22991492',\n",
       "   'OPT-LOPTICS,JVASP-14998.zip,https://ndownloader.figshare.com/files/24246323',\n",
       "   'OPT-Bandst,JVASP-14998.zip,https://ndownloader.figshare.com/files/23788028'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 105.47,\n",
       "  'shear_modulus_gv': 41.26,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-2647',\n",
       "  'search': '-Al-Au'},\n",
       " {'jid': 'JVASP-15432',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'Si2Ni6B',\n",
       "  'formation_energy_peratom': -0.41691,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.058774142916278, -5.2979516499192645, 0.0],\n",
       "    [3.058774142916278, 5.2979516499192645, -0.0],\n",
       "    [-0.0, -0.0, 2.89964032463916]],\n",
       "   'coords': [[3.05877, 1.7659868652999662, 0.0],\n",
       "    [3.05877, -1.765986865299966, 0.0],\n",
       "    [4.625380743867374, 1.0684315887675614e-18, 0.0],\n",
       "    [0.7460796280663128, 1.2922490300085652, 0.0],\n",
       "    [2.3840533048366925, 2.027417301454978e-16, 1.44982],\n",
       "    [1.8667433475816544, 3.2332973444631707, 1.44982],\n",
       "    [0.7460796280663128, -1.2922490300085652, 0.0],\n",
       "    [1.8667433475816544, -3.233297344463171, 1.44982],\n",
       "    [0.0, 0.0, 1.44982]],\n",
       "   'elements': ['Si', 'Si', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'B'],\n",
       "   'abc': [6.117544, 6.117544, 2.89964],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[310.0, 152.4, 183.5, -0.0, -0.0, 0.0],\n",
       "   [152.4, 310.0, 183.5, 0.0, 0.0, -0.0],\n",
       "   [183.5, 183.5, 212.2, 0.0, -0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 78.8, -0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 116.5, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 0.0, 116.5]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -2.92563,\n",
       "  'epsx': 115.979,\n",
       "  'epsy': 115.979,\n",
       "  'epsz': 61.7088,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.21,\n",
       "   -0.16,\n",
       "   -0.15,\n",
       "   143.61,\n",
       "   146.52,\n",
       "   146.52,\n",
       "   165.85,\n",
       "   169.03,\n",
       "   174.62,\n",
       "   174.62,\n",
       "   190.16,\n",
       "   192.73,\n",
       "   243.38,\n",
       "   257.04,\n",
       "   264.02,\n",
       "   264.02,\n",
       "   265.47,\n",
       "   273.49,\n",
       "   357.69,\n",
       "   357.69,\n",
       "   376.97,\n",
       "   376.97,\n",
       "   413.34,\n",
       "   413.34,\n",
       "   540.53],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 34.637,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '44346,615005',\n",
       "  'dfpt_piezo_max_eij': 0.47147,\n",
       "  'dfpt_piezo_max_dij': 5.983121827411168,\n",
       "  'dfpt_piezo_max_dielectric': 353.33358899,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 325.3984291,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 27.93516273,\n",
       "  'max_ir_mode': 2.25,\n",
       "  'min_ir_mode': 0.06,\n",
       "  'n-Seebeck': -3.076666666666666,\n",
       "  'p-Seebeck': -3.44,\n",
       "  'n-powerfact': 287.85999999999996,\n",
       "  'p-powerfact': 298.55,\n",
       "  'ncond': 3526075.5,\n",
       "  'pcond': 3526097.9,\n",
       "  'nkappa': 4879737333333333.0,\n",
       "  'pkappa': 4872922566666667.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Si',\n",
       "    'c',\n",
       "    '-17.319',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-17.319',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '34.637'],\n",
       "   ['Ni',\n",
       "    'f',\n",
       "    '17.589',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-11.424',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-6.165'],\n",
       "   ['Ni',\n",
       "    'g',\n",
       "    '-24.175',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '21.473',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '2.702'],\n",
       "   ['B',\n",
       "    'b',\n",
       "    '1.743',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '1.744',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-3.487']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15432.xml target='_blank' >JVASP-15432</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 7.406,\n",
       "  'poisson': 0.34,\n",
       "  'raw_files': ['FD-ELAST,JVASP-15432.zip,https://ndownloader.figshare.com/files/22987091',\n",
       "   'DFPT,JVASP-15432.zip,https://ndownloader.figshare.com/files/22947983',\n",
       "   'OPT-LOPTICS,JVASP-15432.zip,https://ndownloader.figshare.com/files/24250022',\n",
       "   'OPT-Bandst,JVASP-15432.zip,https://ndownloader.figshare.com/files/23811710',\n",
       "   'DFT-SCF,JVASP-15432.zip,https://ndownloader.figshare.com/files/23261015'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 207.89,\n",
       "  'shear_modulus_gv': 83.21,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-4720',\n",
       "  'search': '-B-Ni-Si'},\n",
       " {'jid': 'JVASP-3489',\n",
       "  'spg_number': '215',\n",
       "  'spg_symbol': 'P-43m',\n",
       "  'formula': 'VCu3Se4',\n",
       "  'formation_energy_peratom': -0.46694,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.975,\n",
       "  'atoms': {'lattice_mat': [[5.604615749309425, 0.0, 0.0],\n",
       "    [0.0, 5.604615749309425, 0.0],\n",
       "    [0.0, 0.0, 5.604615749309425]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 2.80231, 0.0],\n",
       "    [0.0, 0.0, 2.80231],\n",
       "    [2.80231, 0.0, 0.0],\n",
       "    [1.3726318112834657, 1.3726318112834657, 1.3726318112834657],\n",
       "    [4.231988188716533, 4.231988188716533, 1.3726318112834657],\n",
       "    [1.3726318112834657, 4.231988188716533, 4.231988188716533],\n",
       "    [4.231988188716533, 1.3726318112834657, 4.231988188716533]],\n",
       "   'elements': ['V', 'Cu', 'Cu', 'Cu', 'Se', 'Se', 'Se', 'Se'],\n",
       "   'abc': [5.60462, 5.60462, 5.60462],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.51, 0.51, 0.51], 'n': [1.73, 1.73, 1.73]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 950,\n",
       "  'optb88vdw_total_energy': -1.9067,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 16.441,\n",
       "  'avg_elec_mass': 1.7299999999999998,\n",
       "  'avg_hole_mass': 0.51,\n",
       "  'icsd': '629147,409449,601475,629148',\n",
       "  'dfpt_piezo_max_eij': 0.08646,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 9.08631362,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 8.55526289,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 0.53105073,\n",
       "  'max_ir_mode': 0.04,\n",
       "  'min_ir_mode': 0.01,\n",
       "  'n-Seebeck': -364.03,\n",
       "  'p-Seebeck': 253.31000000000003,\n",
       "  'n-powerfact': 1283.86,\n",
       "  'p-powerfact': 2178.82,\n",
       "  'ncond': 9688.07,\n",
       "  'pcond': 33955.96,\n",
       "  'nkappa': 84977279000000.0,\n",
       "  'pkappa': 176752770000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['V',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['Cu',\n",
       "    'd',\n",
       "    '6.437',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-12.873',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '6.437'],\n",
       "   ['Se',\n",
       "    'e',\n",
       "    '0.0',\n",
       "    '-16.441',\n",
       "    '-16.441',\n",
       "    '-16.441',\n",
       "    '-0.0',\n",
       "    '-16.441',\n",
       "    '-16.441',\n",
       "    '-16.441',\n",
       "    '0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-3489.xml target='_blank' >JVASP-3489</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '215',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.258,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-3489.zip,https://ndownloader.figshare.com/files/22943636',\n",
       "   'OPT-Bandst,JVASP-3489.zip,https://ndownloader.figshare.com/files/23714606',\n",
       "   'DFT-SCF,JVASP-3489.zip,https://ndownloader.figshare.com/files/23154011'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-21855',\n",
       "  'search': '-Cu-Se-V'},\n",
       " {'jid': 'JVASP-97503',\n",
       "  'spg_number': '4',\n",
       "  'spg_symbol': 'P2_1',\n",
       "  'formula': 'H9BrO4',\n",
       "  'formation_energy_peratom': -0.89959,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.882,\n",
       "  'atoms': {'lattice_mat': [[5.9818097386310525,\n",
       "     -0.0005238072854548,\n",
       "     -2.7796527775314934],\n",
       "    [0.0001362634578609, 12.139243428217924, 9.34274279677e-05],\n",
       "    [-0.2020314504354039, -0.00021517051213, 7.699591121431508]],\n",
       "   'coords': [[2.491506325292433, 4.146817699258513, -1.1808031855936025],\n",
       "    [3.223386018463045, 5.454754250819098, 2.685098564090317],\n",
       "    [1.6891927173811994, 3.9934074634730576, 3.5175165226278478],\n",
       "    [2.556763451478439, 11.522660622165755, 2.2351436812187373],\n",
       "    [4.090599724719697, 10.06436042309091, 1.4021044624163768],\n",
       "    [2.5366583407597627, 6.9246116202988075, 5.619896336379823],\n",
       "    [2.2755980248324046, 6.491678336872532, 4.007795229325127],\n",
       "    [1.899880111584093, 8.087868186314267, 4.522863065303818],\n",
       "    [3.8790211748351604, 2.0184756747017305, 0.4003614212930952],\n",
       "    [3.502336477105821, 0.4213752961549021, 0.9119234428306663],\n",
       "    [0.2088047732911394, 5.56515790762385, 0.25395371941753764],\n",
       "    [1.6598576129532874, 5.525933536329954, 2.157000980930865],\n",
       "    [5.420044855793414, 5.577458272556954, -1.1464784478228094],\n",
       "    [0.35838793466557045, -0.49347233163612997, 6.066995072930433],\n",
       "    [-0.4128489499340662, -0.5058053219660048, 7.446289628592943],\n",
       "    [4.120341465033058, 11.595253835008254, 2.7633192621750067],\n",
       "    [-0.463661096574812, 9.279625049202506, 3.851114284689611],\n",
       "    [4.203645912228996, 9.252375915120354, -0.09546416288966891],\n",
       "    [3.243185609578852, 0.8563639241310493, -0.698922240103036],\n",
       "    [1.576722907564653, 3.1818805064613573, 5.015355517615195],\n",
       "    [1.5153544826302872, 2.954450606836979, -0.7717417406186914],\n",
       "    [3.4893941867122478, 10.217304482145819, -1.5988206699418204],\n",
       "    [4.467186190752011, 9.024559672116519, -2.008055148001877],\n",
       "    [0.2112559492989874, 3.518109498315492, 0.8256724369070774],\n",
       "    [0.376054672520884, 1.8967326913597367, 0.9236282576032758],\n",
       "    [-0.41401209870210304, 9.587408760561134, 6.873308010600874],\n",
       "    [-0.5776691278880441, 7.966356112281547, 6.77515042816444],\n",
       "    [3.3684013596404396, 1.8699144101011778, 3.7187145244774724],\n",
       "    [4.746548773775617, 2.545513568299286, 4.136010983260127],\n",
       "    [2.412238941658571, 7.939559358688041, 1.2007852893318862],\n",
       "    [1.0337025658801993, 8.615785989255679, 0.783632201375962],\n",
       "    [4.270219494833618, 4.066438297216812, 0.7517169933471638],\n",
       "    [4.366366575434618, 3.014883220548212, 2.001873574935088],\n",
       "    [1.5092904904804494, 10.137027464287414, 4.16760104865356],\n",
       "    [1.4140789031499188, 9.084234560901253, 2.919015021064285],\n",
       "    [0.2629917268267546, 3.2093597194736523, 3.847352723624319],\n",
       "    [3.3930848120602586, 6.003273817620816, -0.2325042711054681],\n",
       "    [2.384717213471253, 12.07324941921077, 5.152349419288738],\n",
       "    [0.309249256447493, 12.010263156456626, 1.9223320663914951],\n",
       "    [5.470210131824807, 5.940352631144025, 2.995782209071835],\n",
       "    [0.2741987855767774, 5.25692619074093, 1.2032103525850204],\n",
       "    [3.2733126352739577, 1.1860395807632345, 0.25025270190589693],\n",
       "    [2.5055252585208296, 7.255321192783292, 4.670850015847119],\n",
       "    [3.517835544426614, 11.471213737901898, 1.9665682205440422],\n",
       "    [2.2621463895935414, 5.40286973268425, 2.9538806415032],\n",
       "    [4.507909723171988, 9.237875986382313, 0.9877396283368766],\n",
       "    [1.2723276564037531, 3.167969020755367, 3.9331180890740294],\n",
       "    [1.1623997763508285, 9.24665490067542, 3.902250861359482],\n",
       "    [1.7465456447150158, 8.60129054076702, 1.4799306283257865],\n",
       "    [4.033414175121407, 2.532490648663197, 3.440135754896683],\n",
       "    [-0.4898696127433898, 8.742994184339222, 7.394487777519627],\n",
       "    [0.2877538821312698, 2.6737526008169112, 0.3045024328194748],\n",
       "    [3.754877989945369, 9.29361348933648, -1.344267391405094],\n",
       "    [2.0237340462364757, 3.2236040606462346, 6.262681407963115],\n",
       "    [4.61714745116369, 3.176218109628629, 1.0180856596171721],\n",
       "    [-0.4783541848862491, -0.8135103359584656, 6.49665082744186]],\n",
       "   'elements': ['H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.596098, 12.13924, 7.70224],\n",
       "   'angles': [90.0012, 116.4266, 90.0041],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.00754,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '23150',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0139,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97503.xml target='_blank' >JVASP-97503</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '4',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 1.84,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 56,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-625652',\n",
       "  'search': '-Br-H-O'},\n",
       " {'jid': 'JVASP-28964',\n",
       "  'spg_number': '156',\n",
       "  'spg_symbol': 'P3m1',\n",
       "  'formula': 'MoW3Se4S4',\n",
       "  'formation_energy_peratom': -0.71874,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.616,\n",
       "  'atoms': {'lattice_mat': [[3.257075920943168, 1.972833e-10, 2.45519e-11],\n",
       "    [-1.6285374600719946, 2.8207301695029923, 0.0001208226537284],\n",
       "    [2.370741e-10, 0.0013628926964384, 34.5914838692379]],\n",
       "   'coords': [[1.628541628540456, 0.941087038781849, 9.661895373531403],\n",
       "    [-4.812114929542055e-13, 1.8812084933364963, 3.226238486329445],\n",
       "    [-7.023411843445532e-13, 1.8809980332683498, 16.328596402348875],\n",
       "    [1.628538371460444, 0.9402169704708828, 22.771639694903474],\n",
       "    [-1.6285401728455157e-06, 1.8812555890526872, 11.360394406037102],\n",
       "    [1.6285416285403103, 0.9408156904066838, 14.61941001953853],\n",
       "    [1.6285416285403957, 0.9406723869080321, 18.037185012191415],\n",
       "    [-3.257080296015432e-06, 1.881411854655083, 7.963753907998258],\n",
       "    [-1.6285401343077964e-06, 1.8803825930305225, 24.324111303317963],\n",
       "    [1.628543257080188, 0.9410464735812549, 1.6737761815736314],\n",
       "    [1.6285416285402952, 0.9409064766705311, 4.780246833297939],\n",
       "    [-3.2570802793566676e-06, 1.8805131164876203, 21.217704054611914]],\n",
       "   'elements': ['Mo',\n",
       "    'W',\n",
       "    'W',\n",
       "    'W',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [3.25708, 3.257094, 34.59148],\n",
       "   'angles': [89.9959, 90.0, 119.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -5.32035,\n",
       "  'epsx': 11.9543,\n",
       "  'epsy': 11.9543,\n",
       "  'epsz': 7.5485,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.02879,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 11.76303411,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 11.60231846,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 4.53689617,\n",
       "  'max_ir_mode': 0.1,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1569,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28964.xml target='_blank' >JVASP-28964</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '156',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.703,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-28964.zip,https://ndownloader.figshare.com/files/22951226',\n",
       "   'OPT-LOPTICS,JVASP-28964.zip,https://ndownloader.figshare.com/files/24281156',\n",
       "   'OPT-Bandst,JVASP-28964.zip,https://ndownloader.figshare.com/files/23868179',\n",
       "   'DFT-SCF,JVASP-28964.zip,https://ndownloader.figshare.com/files/23313917'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1029031',\n",
       "  'search': '-Mo-S-Se-W'},\n",
       " {'jid': 'JVASP-14915',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'Se',\n",
       "  'formation_energy_peratom': 0.13368,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.8411035013196, 0.0, 0.0],\n",
       "    [0.0, 2.8411035013196, -0.0],\n",
       "    [-0.0, -0.0, 2.8411035013196]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['Se'],\n",
       "   'abc': [2.8411, 2.8411, 2.8411],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[112.8, 49.5, 49.5, 0.0, 0.0, -0.0],\n",
       "   [49.5, 112.8, 49.5, -0.0, -0.0, -0.0],\n",
       "   [49.5, 49.5, 112.8, 0.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 8.2, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 8.2, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 0.0, 8.2]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 100,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.71775,\n",
       "  'epsx': 228.8812,\n",
       "  'epsy': 228.8812,\n",
       "  'epsz': 228.8812,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [0.0],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.0,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '656457,52418',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 0.44,\n",
       "  'p-Seebeck': 0.4000000000000001,\n",
       "  'n-powerfact': 5.77,\n",
       "  'p-powerfact': 4.8,\n",
       "  'ncond': 29475849.0,\n",
       "  'pcond': 29486134.0,\n",
       "  'nkappa': 4.3132947e+16,\n",
       "  'pkappa': 4.3123588e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'na',\n",
       "  'efg': [['Se',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14915.xml target='_blank' >JVASP-14915</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.717,\n",
       "  'poisson': 0.4,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14915.zip,https://ndownloader.figshare.com/files/22991201',\n",
       "   'OPT-LOPTICS,JVASP-14915.zip,https://ndownloader.figshare.com/files/24245603',\n",
       "   'OPT-Bandst,JVASP-14915.zip,https://ndownloader.figshare.com/files/23787554'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 70.6,\n",
       "  'shear_modulus_gv': 17.58,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-7755',\n",
       "  'search': '-Se'},\n",
       " {'jid': 'JVASP-64008',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CoSn',\n",
       "  'formation_energy_peratom': 0.6516,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.925049247011469, 4.925049247011469],\n",
       "    [4.925049247011469, 0.0, 4.925049247011469],\n",
       "    [4.925049247011469, 4.925049247011469, -0.0]],\n",
       "   'coords': [[6.160057052496326, 3.6900429475036747, 3.6900429475036747],\n",
       "    [6.160057052496326, 6.160057052496326, 6.160057052496326],\n",
       "    [3.6900429475036747, 6.160057052496326, 3.6900429475036747],\n",
       "    [3.6900429475036747, 3.6900429475036747, 6.160057052496326],\n",
       "    [2.462525, 2.462525, 2.462525],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Co', 'Sn'],\n",
       "   'abc': [6.965073, 6.965073, 6.965073],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.32,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.04686,\n",
       "  'epsx': 158.0539,\n",
       "  'epsy': 158.0539,\n",
       "  'epsz': 158.0539,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.7169999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9963,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64008.xml target='_blank' >JVASP-64008</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.052,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64008.zip,https://ndownloader.figshare.com/files/24865571',\n",
       "   'OPT-Bandst,JVASP-64008.zip,https://ndownloader.figshare.com/files/23976728',\n",
       "   'DFT-SCF,JVASP-64008.zip,https://ndownloader.figshare.com/files/23471939'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-8085efd9718a0b17',\n",
       "  'search': '-Ba-Co-Sn'},\n",
       " {'jid': 'JVASP-37046',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ti2InCo',\n",
       "  'formation_energy_peratom': -0.0605,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.1640217160667023, 3.1640217160667023, 0.0],\n",
       "    [3.1640217160667023, 0.0, -3.1640217160667023],\n",
       "    [0.0, 3.1640217160667023, -3.1640217160667023]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.746029999999999, 4.746029999999999, -4.746029999999999],\n",
       "    [1.58201, 1.58201, -1.58201],\n",
       "    [3.16402, 3.16402, -3.16402]],\n",
       "   'elements': ['Ti', 'Ti', 'In', 'Co'],\n",
       "   'abc': [4.4746, 4.4746, 4.4746],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.003,\n",
       "  'spillage': 0.028,\n",
       "  'elastic_tensor': [[147.1, 117.2, 117.2, 0.0, -0.0, -0.0],\n",
       "   [117.2, 147.1, 117.2, 0.0, 0.0, 0.0],\n",
       "   [117.2, 117.2, 147.1, 0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 20.6, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 20.6, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 0.0, 20.6]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 0.3707,\n",
       "  'maxdiff_bz': 0.3692,\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -3.5385,\n",
       "  'epsx': 121.8127,\n",
       "  'epsy': 121.8127,\n",
       "  'epsz': 121.8127,\n",
       "  'mepsx': 223.1368,\n",
       "  'mepsy': 235.5377,\n",
       "  'mepsz': 233.2908,\n",
       "  'modes': [-0.05,\n",
       "   -0.05,\n",
       "   -0.05,\n",
       "   47.85,\n",
       "   95.48,\n",
       "   129.16,\n",
       "   131.52,\n",
       "   145.86,\n",
       "   166.76,\n",
       "   170.53,\n",
       "   180.3,\n",
       "   210.3,\n",
       "   239.22,\n",
       "   261.87],\n",
       "  'magmom_outcar': 1.681,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.28068,\n",
       "  'dfpt_piezo_max_dij': 13.625242718446602,\n",
       "  'dfpt_piezo_max_dielectric': 149.6388622,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 123.78413391,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 25.85472829,\n",
       "  'max_ir_mode': 0.49,\n",
       "  'min_ir_mode': 0.02,\n",
       "  'n-Seebeck': 17.35,\n",
       "  'p-Seebeck': 17.35,\n",
       "  'n-powerfact': 249.37,\n",
       "  'p-powerfact': 250.27,\n",
       "  'ncond': 828096.63,\n",
       "  'pcond': 831818.92,\n",
       "  'nkappa': 1198980400000000.0,\n",
       "  'pkappa': 1204143700000000.0,\n",
       "  'ehull': 0.2241,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37046.xml target='_blank' >JVASP-37046</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 7.064,\n",
       "  'poisson': 0.43,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37046.zip,https://ndownloader.figshare.com/files/23038001',\n",
       "   'DFPT,JVASP-37046.zip,https://ndownloader.figshare.com/files/22954166',\n",
       "   'OPT-LOPTICS,JVASP-37046.zip,https://ndownloader.figshare.com/files/24290522',\n",
       "   'OPT-Bandst,JVASP-37046.zip,https://ndownloader.figshare.com/files/23885345',\n",
       "   'TBMBJ,JVASP-37046.zip,https://ndownloader.figshare.com/files/23641259',\n",
       "   'DFT-SCF,JVASP-37046.zip,https://ndownloader.figshare.com/files/23353160'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 127.17,\n",
       "  'shear_modulus_gv': 18.34,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-999046',\n",
       "  'search': '-Co-In-Ti'},\n",
       " {'jid': 'JVASP-87905',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'CaNi3P4O14',\n",
       "  'formation_energy_peratom': -2.03504,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.04,\n",
       "  'atoms': {'lattice_mat': [[6.798103470189169, 0.0, -2.742949944011442],\n",
       "    [0.0, 7.598341183275413, 0.0],\n",
       "    [-0.0006463230445375, 0.0, 9.42904310972747]],\n",
       "   'coords': [[3.39905, 0.0, -1.371475],\n",
       "    [3.3987249999999998, 3.79917, 3.343045],\n",
       "    [-0.000325, 3.79917, 4.71452],\n",
       "    [1.2527689966486355, 6.629549824355886, 4.440910489833296],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [5.544681003351363, 0.9687901756441158, 2.2451795101667025],\n",
       "    [1.2530939966486354, 4.767960175644115, -0.2736095101667037],\n",
       "    [5.544356003351363, 2.830379824355885, 6.959699510166705],\n",
       "    [4.045765595801979, 0.515491041809275, 4.995018337287411],\n",
       "    [2.7516844041980195, 7.082848958190723, 1.691071662712591],\n",
       "    [4.046090595801979, 3.283678958190726, 0.28049833728740897],\n",
       "    [2.7513594041980194, 4.314661041809278, 6.40559166271259],\n",
       "    [0.8122538983018187, 2.242868296810029, 7.295715466981797],\n",
       "    [0.8125788983018187, 1.5563017031899713, 2.5811954669817987],\n",
       "    [5.985196101698181, 5.3554717031899735, -0.6096254669817962],\n",
       "    [5.984871101698181, 6.042038296810027, 4.1048945330182045],\n",
       "    [6.60968320923154, 7.03055591730538, 3.1116870469767974],\n",
       "    [0.1874417907684591, 3.2313859173053805, 8.288922953023203],\n",
       "    [0.1877667907684591, 0.5677840826946206, 3.574402953023201],\n",
       "    [6.61000820923154, 4.366954082694621, -1.6028329530232013],\n",
       "    [0.05854567234216127, 2.176919309428911, 5.963030642856241],\n",
       "    [6.738579327657839, 5.976089309428913, 5.437579357143759],\n",
       "    [5.642687022953233, 4.717739934895722, 3.434436140214158],\n",
       "    [2.638961253617584, 0.2065328290732966, 5.491929784902014],\n",
       "    [1.1544379770467676, 0.9185699348957227, 7.966173859785843],\n",
       "    [1.1547629770467676, 2.8806000651042774, 3.2516538597858395],\n",
       "    [5.643012022953233, 6.679770065104279, -1.2800838597858404],\n",
       "    [1.8608638150498773, 4.714014529612536, 5.186630454479002],\n",
       "    [4.936261184950122, 0.9148445296125373, 6.213979545520999],\n",
       "    [4.936586184950122, 2.884325470387463, 1.499459545520996],\n",
       "    [1.8611888150498772, 6.683495470387465, 0.4721104544790017],\n",
       "    [4.208386799122464, 1.4866037130215173, 3.8346312851053153],\n",
       "    [0.05887067234216127, 1.6222506905710872, 1.248510642856243],\n",
       "    [2.588738200877532, 5.285773713021518, 7.565978714894687],\n",
       "    [4.208711799122463, 2.3125662869784827, -0.8798887148946846],\n",
       "    [4.573259121062692, 6.67147640026479, 4.522858158244082],\n",
       "    [2.2238658789373074, 2.872306400264789, 6.877751841755918],\n",
       "    [2.2241908789373075, 0.9268635997352651, 2.1632318417559167],\n",
       "    [4.573584121062692, 4.72603359973521, -0.1916618417559191],\n",
       "    [2.639286253617584, 3.592637170926703, 0.7774097849020145],\n",
       "    [4.158488746382415, 7.391807170926703, 1.1941602150979853],\n",
       "    [4.158163746382415, 4.005702829073297, 5.908680215097987],\n",
       "    [2.589063200877532, 6.111736286978482, 2.851458714894686],\n",
       "    [6.738904327657839, 5.421420690571088, 0.7230593571437578]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.330617, 7.59834, 9.42904],\n",
       "   'angles': [90.0, 111.9774, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.95843,\n",
       "  'epsx': 66.815,\n",
       "  'epsy': 31.3021,\n",
       "  'epsz': 52.0499,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 11.622,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '74046',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87905.xml target='_blank' >JVASP-87905</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.846,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 44,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19473',\n",
       "  'search': '-Ca-Ni-O-P'},\n",
       " {'jid': 'JVASP-38764',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'ZnFeRh2',\n",
       "  'formation_energy_peratom': -0.235,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[7.9088239538e-06,\n",
       "     3.0053073165396174,\n",
       "     3.0053082975446634],\n",
       "    [3.005315219665082, 3.9563114222e-06, 3.005313246258201],\n",
       "    [3.0053172006700932, 3.0053122538561565, 1.9753064098e-06]],\n",
       "   'coords': [[4.507981489350016, 4.507958989380016, 4.507958989380016],\n",
       "    [1.5026594946700076, 1.502648989380015, 1.5026519946900074],\n",
       "    [3.005321994680008, 3.0053069946900077, 3.00531],\n",
       "    [3.005316994680008, 0.0, 3.0053069946900077]],\n",
       "   'elements': ['Zn', 'Fe', 'Rh', 'Rh'],\n",
       "   'abc': [4.25015, 4.250157, 4.250157],\n",
       "   'angles': [59.9999, 59.9999, 59.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.221,\n",
       "  'spillage': 0.52,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 0.6974,\n",
       "  'maxdiff_bz': 0.6963,\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -2.77875,\n",
       "  'epsx': 250.2878,\n",
       "  'epsy': 250.2871,\n",
       "  'epsz': 250.2874,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 4.243,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -6.2,\n",
       "  'p-Seebeck': -7.010000000000001,\n",
       "  'n-powerfact': 131.39,\n",
       "  'p-powerfact': 167.17,\n",
       "  'ncond': 3412860.4,\n",
       "  'pcond': 3404524.9,\n",
       "  'nkappa': 4474735799999999.5,\n",
       "  'pkappa': 4455127933333334.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38764.xml target='_blank' >JVASP-38764</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 10.004,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38764.zip,https://ndownloader.figshare.com/files/24294650',\n",
       "   'OPT-Bandst,JVASP-38764.zip,https://ndownloader.figshare.com/files/23909414',\n",
       "   'DFT-SCF,JVASP-38764.zip,https://ndownloader.figshare.com/files/23357315'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-977361',\n",
       "  'search': '-Fe-Rh-Zn'},\n",
       " {'jid': 'JVASP-98448',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'HeSiO2',\n",
       "  'formation_energy_peratom': -2.16254,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 6.702,\n",
       "  'atoms': {'lattice_mat': [[7.641597528586177, 0.0, -4.983695469565211],\n",
       "    [0.0, 5.099515530527299, 0.0],\n",
       "    [-0.6863760156504198, 0.0, 10.428007540939822]],\n",
       "   'coords': [[4.6099213732427655, 3.822915928659165, -2.298609034255993],\n",
       "    [2.6884886267572234, 1.2731559286591663, 2.528914034255995],\n",
       "    [2.345298626757223, 1.2766040713408378, 7.742919034256006],\n",
       "    [4.266731373242766, 3.826364071340835, 2.9153959657440023],\n",
       "    [0.7878798763000006, 1.2725058161494398, 0.18955385253488455],\n",
       "    [6.510530123699994, 3.822265816149439, 0.04075114746511656],\n",
       "    [6.1673401236999945, 3.827014183850561, 5.254756147465124],\n",
       "    [0.44468987630000084, 1.2772541838505551, 5.40355885253488],\n",
       "    [0.4003641463941614, 3.828733296413809, 7.845184120231933],\n",
       "    [0.7435541463941628, 3.820546703586191, 2.631179120231912],\n",
       "    [6.554855853605835, 1.2707867035861866, -2.4008741202319115],\n",
       "    [6.211665853605836, 1.2789732964138125, 2.8131308797680696],\n",
       "    [2.39105596526158, 3.8254122104727126, 5.302664076269508],\n",
       "    [2.73424596526158, 3.8238677895272875, 0.08865907626950803],\n",
       "    [4.564164034738428, 1.274107789527287, 0.1416459237304873],\n",
       "    [4.220974034738428, 1.275652210472714, 5.355650923730488],\n",
       "    [7.190949000241765, 2.7500426983470856, -2.591646648211283],\n",
       "    [0.10746099975823606, 0.20028269834708645, 2.8219516482112876],\n",
       "    [3.0309714282888724, 0.20281639656175499, 5.1064056038252374],\n",
       "    [3.5810585717111305, 2.752576396561758, 5.551909396174762],\n",
       "    [3.924248571711131, 4.896703603438242, 0.33790439617476214],\n",
       "    [3.3741614282888723, 2.346943603438243, -0.1075993961747635],\n",
       "    [5.728741857144673, 0.8650295628268583, -3.735907859081433],\n",
       "    [1.9128581428553324, 4.234490437173143, -1.2477921409185737],\n",
       "    [5.385551857144672, 1.6847304371731457, 1.478097140918567],\n",
       "    [5.218932145626028, 1.2823287986317116, 4.086422301184921],\n",
       "    [1.393097854373974, 3.832088798631709, 6.571892698815079],\n",
       "    [1.7362878543739744, 3.817191201368291, 1.3578876988150748],\n",
       "    [5.562122145626027, 1.267431201368286, -1.1275826988150712],\n",
       "    [6.847759000241765, 4.8992373016529145, 2.6223583517887095],\n",
       "    [1.5696681428553316, 3.4147895628268574, 3.966212859081439],\n",
       "    [-0.23572900024176488, 2.3494773016529145, 8.035956648211291]],\n",
       "   'elements': ['He',\n",
       "    'He',\n",
       "    'He',\n",
       "    'He',\n",
       "    'He',\n",
       "    'He',\n",
       "    'He',\n",
       "    'He',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [9.12312, 5.09952, 10.450575],\n",
       "   'angles': [90.0, 126.8774, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.65091,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0171,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98448.xml target='_blank' >JVASP-98448</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.189,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 32,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1019741',\n",
       "  'search': '-He-O-Si'},\n",
       " {'jid': 'JVASP-88123',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'Ba3Ta6Si4O23',\n",
       "  'formation_energy_peratom': -2.87874,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[9.15584544286441, 0.0, 0.0],\n",
       "    [-4.577922721432205, 7.929195621420394, -0.0],\n",
       "    [0.0, -0.0, 7.577091305086265]],\n",
       "   'coords': [[-2.7011031092850963, 4.678453702586417, 3.788545],\n",
       "    [1.8768209904302573, 3.2507462974135826, 3.788545],\n",
       "    [5.402212118854837, 0.0, 3.788545],\n",
       "    [2.1737634278526428, 0.0, 5.663784482229985],\n",
       "    [-1.0868805268364126, 1.8825346605861597, 1.9133055177700102],\n",
       "    [3.4910470989837723, 6.046665339413837, 1.9133055177700102],\n",
       "    [3.4910470989837723, 6.046665339413837, 5.663784482229985],\n",
       "    [2.1737634278526428, 0.0, 1.9133055177700102],\n",
       "    [-1.0868805268364126, 1.8825346605861597, 5.663784482229985],\n",
       "    [-1.2445899559536143e-06, 5.286135976399974, 1.6094343680920244],\n",
       "    [4.577931244589956, 2.6430640236000253, 1.6094343680920244],\n",
       "    [4.577931244589956, 2.6430640236000253, 5.967655631907971],\n",
       "    [-1.2445899559536143e-06, 5.286135976399974, 5.967655631907971],\n",
       "    [4.063105059762191, 4.083334147954134, 2.2020385382657364],\n",
       "    [6.082645772740821, 2.3687823760260103, 5.375051461734262],\n",
       "    [-3.785139729919328, 6.556062566945233, 2.0420413549779264],\n",
       "    [-3.785139729919328, 6.556062566945233, 5.535048645022077],\n",
       "    [1.5047227853242162, 5.560417623973987, 2.2020385382657364],\n",
       "    [4.577931244589956, 2.6430640236000253, 0.0],\n",
       "    [-1.2783173197818658, 2.2141133291997304, 0.0],\n",
       "    [4.063105059762191, 4.083334147954134, 5.375051461734262],\n",
       "    [0.7927820018284294, 1.3731374330547685, 2.0420413549779264],\n",
       "    [3.5880291674969853, 1.4770834760198543, 2.2020385382657364],\n",
       "    [7.570287728090896, 0.0, 5.535048645022077],\n",
       "    [2.5566374319177245, 0.0, 0.0],\n",
       "    [6.082645772740821, 2.3687823760260103, 2.2020385382657364],\n",
       "    [1.5047227853242162, 5.560417623973987, 5.375051461734262],\n",
       "    [7.570287728090896, 0.0, 2.0420413549779264],\n",
       "    [3.2996098878641367, 5.71508667080027, 0.0],\n",
       "    [-1.2445899559536143e-06, 5.286135976399974, 0.0],\n",
       "    [-0.5148200899807158, 3.845865852045865, 2.2020385382657364],\n",
       "    [-0.989892695343499, 6.452116523980145, 5.375051461734262],\n",
       "    [-0.5148200899807158, 3.845865852045865, 5.375051461734262],\n",
       "    [0.7927820018284294, 1.3731374330547685, 5.535048645022077],\n",
       "    [3.5880291674969853, 1.4770834760198543, 5.375051461734262],\n",
       "    [-0.989892695343499, 6.452116523980145, 2.2020385382657364]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [9.15585, 9.155849, 7.57709],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -6.85447,\n",
       "  'epsx': 12.6012,\n",
       "  'epsy': 12.6012,\n",
       "  'epsz': 30.1688,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '18316',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1168,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88123.xml target='_blank' >JVASP-88123</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 5.971,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-88123.zip,https://ndownloader.figshare.com/files/25259381',\n",
       "   'OPT-Bandst,JVASP-88123.zip,https://ndownloader.figshare.com/files/24012272',\n",
       "   'DFT-SCF,JVASP-88123.zip,https://ndownloader.figshare.com/files/23569499'],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-559929',\n",
       "  'search': '-Ba-O-Si-Ta'},\n",
       " {'jid': 'JVASP-91891',\n",
       "  'spg_number': '187',\n",
       "  'spg_symbol': 'P-6m2',\n",
       "  'formula': 'Mg7Fe',\n",
       "  'formation_energy_peratom': 0.13947,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.206290056784209, -7.1749478e-09, -0.0],\n",
       "    [-3.103145540813689, 5.374804084551666, -0.0],\n",
       "    [-0.0, -0.0, 4.902064994104166]],\n",
       "   'coords': [[-1.5490186073288006, 4.480476895720726, 1.225515],\n",
       "    [3.1031433360811254, 1.7886462085585855, 1.225515],\n",
       "    [1.5490102712476064, 4.480476895720726, 1.225515],\n",
       "    [1.4715554952904129, 0.9419972919843776, 3.676545],\n",
       "    [-3.247379039432066e-06, 3.4908054160357507, 3.676545],\n",
       "    [4.734732752088736, 0.9419972919798326, 3.676545],\n",
       "    [3.10313856352003, 3.5832017915999823, 3.676545],\n",
       "    [1.4364799701656495e-06, 1.791598208400017, 1.225515]],\n",
       "   'elements': ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Fe'],\n",
       "   'abc': [6.20629, 6.206288, 4.90206],\n",
       "   'angles': [90.0, 90.0, 120.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.365,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[74.1, 26.7, 22.9, 0.0, 0.0, 0.0],\n",
       "   [26.7, 74.1, 22.9, -0.0, -0.0, -0.0],\n",
       "   [22.9, 22.9, 87.5, 0.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 23.7, 0.0, -0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 24.9, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, -0.0, 24.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': 0.55949,\n",
       "  'epsx': 182.572,\n",
       "  'epsy': 182.572,\n",
       "  'epsz': 209.0815,\n",
       "  'mepsx': 214.3406,\n",
       "  'mepsy': 214.34,\n",
       "  'mepsz': 231.0375,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.4850000000000003,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1399,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91891.xml target='_blank' >JVASP-91891</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '187',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 2.295,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 42.3,\n",
       "  'shear_modulus_gv': 25.58,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1016317',\n",
       "  'search': '-Fe-Mg'},\n",
       " {'jid': 'JVASP-64588',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ZnIn',\n",
       "  'formation_energy_peratom': 0.33544,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.062656764869116, 5.062656764869116],\n",
       "    [5.062656764869116, -0.0, 5.062656764869116],\n",
       "    [5.062656764869116, 5.062656764869116, 0.0]],\n",
       "   'coords': [[6.3242706666166075, 3.8010493333834297, 3.8010493333834297],\n",
       "    [6.3242706666166075, 6.3242706666166075, 6.3242706666166075],\n",
       "    [3.8010493333834297, 6.3242706666166075, 3.801049333383429],\n",
       "    [3.801049333383429, 3.801049333383429, 6.3242706666166075],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.53133, 2.53133, 2.53133]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Zn', 'In'],\n",
       "   'abc': [7.159682, 7.159682, 7.159682],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 1.01117,\n",
       "  'epsx': 173.3657,\n",
       "  'epsy': 173.3657,\n",
       "  'epsz': 173.3657,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6412,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64588.xml target='_blank' >JVASP-64588</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.668,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64588.zip,https://ndownloader.figshare.com/files/24862691',\n",
       "   'OPT-Bandst,JVASP-64588.zip,https://ndownloader.figshare.com/files/23974352',\n",
       "   'DFT-SCF,JVASP-64588.zip,https://ndownloader.figshare.com/files/23474180'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-a0d3c94b7eca9b34',\n",
       "  'search': '-Ba-In-Zn'},\n",
       " {'jid': 'JVASP-38283',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'RbTlO3',\n",
       "  'formation_energy_peratom': -0.53253,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.4063639823069645, -0.0, 0.0],\n",
       "    [0.0, 4.4063639823069645, -0.0],\n",
       "    [-0.0, 0.0, 4.4063639823069645]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.20318, 2.20318, 2.20318],\n",
       "    [2.20318, 2.20318, 0.0],\n",
       "    [2.20318, 0.0, 2.20318],\n",
       "    [0.0, 2.20318, 2.20318]],\n",
       "   'elements': ['Rb', 'Tl', 'O', 'O', 'O'],\n",
       "   'abc': [4.40636, 4.40636, 4.40636],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.667,\n",
       "  'spillage': 0.107,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 0.7394,\n",
       "  'maxdiff_bz': 0.7386,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -2.03753,\n",
       "  'epsx': 92.0352,\n",
       "  'epsy': 92.0352,\n",
       "  'epsz': 92.0352,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.393,\n",
       "  'max_efg': 143.164,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 6.830000000000001,\n",
       "  'p-Seebeck': 6.38,\n",
       "  'n-powerfact': 89.91000000000001,\n",
       "  'p-powerfact': 78.57,\n",
       "  'ncond': 1925807.8,\n",
       "  'pcond': 1928845.8,\n",
       "  'nkappa': 2485718600000000.0,\n",
       "  'pkappa': 2487618500000000.0,\n",
       "  'ehull': 0.4359,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Rb',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0'],\n",
       "   ['Tl',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-71.582',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-71.582',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '143.164']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38283.xml target='_blank' >JVASP-38283</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.557,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38283.zip,https://ndownloader.figshare.com/files/24296555',\n",
       "   'OPT-Bandst,JVASP-38283.zip,https://ndownloader.figshare.com/files/23884538',\n",
       "   'DFT-SCF,JVASP-38283.zip,https://ndownloader.figshare.com/files/23361272'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-975179',\n",
       "  'search': '-O-Rb-Tl'},\n",
       " {'jid': 'JVASP-37407',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'TePdO3',\n",
       "  'formation_energy_peratom': -0.27155,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.062374368832906, 0.0, -0.0],\n",
       "    [-0.0, 4.062374368832906, 0.0],\n",
       "    [-0.0, -0.0, 4.062374368832906]],\n",
       "   'coords': [[2.031185, 2.031185, 2.031185],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.031185, 2.031185, 0.0],\n",
       "    [2.031185, 0.0, 2.031185],\n",
       "    [0.0, 2.031185, 2.031185]],\n",
       "   'elements': ['Te', 'Pd', 'O', 'O', 'O'],\n",
       "   'abc': [4.06237, 4.06237, 4.06237],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.019,\n",
       "  'spillage': 0.99,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 0.481,\n",
       "  'maxdiff_bz': 0.4729,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -2.88221,\n",
       "  'epsx': 150.3817,\n",
       "  'epsy': 150.3817,\n",
       "  'epsz': 150.3817,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.995,\n",
       "  'max_efg': 150.982,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.636,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Te',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['Pd',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-75.491',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-75.491',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '150.982']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37407.xml target='_blank' >JVASP-37407</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.985,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-37407.zip,https://ndownloader.figshare.com/files/24288431',\n",
       "   'OPT-Bandst,JVASP-37407.zip,https://ndownloader.figshare.com/files/23909426',\n",
       "   'DFT-SCF,JVASP-37407.zip,https://ndownloader.figshare.com/files/23351753'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-979272',\n",
       "  'search': '-O-Pd-Te'},\n",
       " {'jid': 'JVASP-14958',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'SeS',\n",
       "  'formation_energy_peratom': 0.28984,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.3380296734150985, 0.0, 1.9272122475695102],\n",
       "    [1.112676557805033, 3.147123837056048, 1.9272122475695102],\n",
       "    [0.0, -0.0, 3.8544244951390203]],\n",
       "   'coords': [[2.225355, 1.57356, 3.85442], [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Se', 'S'],\n",
       "   'abc': [3.854424, 3.854421, 3.85442],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.582,\n",
       "  'elastic_tensor': [[104.2, 62.9, 62.9, -0.0, 0.0, 0.0],\n",
       "   [62.9, 104.2, 62.9, 0.0, -0.0, -0.0],\n",
       "   [62.9, 62.9, 104.2, -0.0, 0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 9.9, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 9.9, -0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, -0.0, 9.9]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 0.0001,\n",
       "  'maxdiff_bz': 0.3718,\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -1.88739,\n",
       "  'epsx': 258.7581,\n",
       "  'epsy': 258.758,\n",
       "  'epsz': 258.758,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.03, -0.03, -0.03, 100.36, 135.43, 161.56, 228.84, 272.64],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.001,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '62195,62196',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 0.06,\n",
       "  'p-Seebeck': 0.07,\n",
       "  'n-powerfact': 0.12,\n",
       "  'p-powerfact': 0.15,\n",
       "  'ncond': 29367575.336666662,\n",
       "  'pcond': 29369830.333333332,\n",
       "  'nkappa': 4.3009407e+16,\n",
       "  'pkappa': 4.300351200000001e+16,\n",
       "  'ehull': 0.2985,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['S',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['Se',\n",
       "    'b',\n",
       "    '-0.001',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14958.xml target='_blank' >JVASP-14958</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.553,\n",
       "  'poisson': 0.42,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14958.zip,https://ndownloader.figshare.com/files/22991357',\n",
       "   'OPT-LOPTICS,JVASP-14958.zip,https://ndownloader.figshare.com/files/24245960',\n",
       "   'OPT-Bandst,JVASP-14958.zip,https://ndownloader.figshare.com/files/23787803',\n",
       "   'TBMBJ,JVASP-14958.zip,https://ndownloader.figshare.com/files/23610776',\n",
       "   'WANN,JVASP-14958.zip,https://ndownloader.figshare.com/files/23103875'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 76.67,\n",
       "  'shear_modulus_gv': 14.2,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-2559',\n",
       "  'search': '-S-Se'},\n",
       " {'jid': 'JVASP-37424',\n",
       "  'spg_number': '123',\n",
       "  'spg_symbol': 'P4/mmm',\n",
       "  'formula': 'Ta2Be2O5',\n",
       "  'formation_energy_peratom': -1.84196,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.53267768099793, -0.0, -0.0],\n",
       "    [0.0, 3.53267768099793, -0.0],\n",
       "    [0.0, 0.0, 6.381107519507024]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 3.190555],\n",
       "    [1.76634, 1.76634, 4.769730245900658],\n",
       "    [1.76634, 1.76634, 1.611379754099341],\n",
       "    [0.0, 1.76634, 5.085126167048013],\n",
       "    [0.0, 1.76634, 1.2959838329519877],\n",
       "    [1.76634, 1.76634, 3.190555],\n",
       "    [1.76634, 0.0, 5.085126167048013],\n",
       "    [1.76634, 0.0, 1.2959838329519877]],\n",
       "   'elements': ['Ta', 'Ta', 'Be', 'Be', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [3.53268, 3.53268, 6.38111],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.702,\n",
       "  'spillage': 1.309,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 0.3415,\n",
       "  'maxdiff_bz': 0.4197,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -6.15463,\n",
       "  'epsx': 89.78,\n",
       "  'epsy': 89.78,\n",
       "  'epsz': 263.0314,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.5260000000000001,\n",
       "  'max_efg': 48.617,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -11.356666666666667,\n",
       "  'p-Seebeck': -11.160000000000002,\n",
       "  'n-powerfact': 341.01,\n",
       "  'p-powerfact': 328.00666666666666,\n",
       "  'ncond': 2557869.3,\n",
       "  'pcond': 2551126.466666667,\n",
       "  'nkappa': 3944379700000000.0,\n",
       "  'pkappa': 3936536133333333.5,\n",
       "  'ehull': 0.9255,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Ta',\n",
       "    'a',\n",
       "    '-3.269',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-3.269',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '6.538'],\n",
       "   ['Ta',\n",
       "    'b',\n",
       "    '-24.308',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-24.308',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '48.617'],\n",
       "   ['Be',\n",
       "    'h',\n",
       "    '0.272',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.272',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.544'],\n",
       "   ['O',\n",
       "    'i',\n",
       "    '-10.108',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '3.233',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '6.875'],\n",
       "   ['O',\n",
       "    'd',\n",
       "    '12.436',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '12.436',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-24.873']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37424.xml target='_blank' >JVASP-37424</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '123',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 9.59,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-37424.zip,https://ndownloader.figshare.com/files/24288683',\n",
       "   'OPT-Bandst,JVASP-37424.zip,https://ndownloader.figshare.com/files/23909576',\n",
       "   'DFT-SCF,JVASP-37424.zip,https://ndownloader.figshare.com/files/23351852'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-979416',\n",
       "  'search': '-Be-O-Ta'},\n",
       " {'jid': 'JVASP-36897',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'KHfO3',\n",
       "  'formation_energy_peratom': -2.77629,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.161583598973133,\n",
       "     -0.0013503176775597,\n",
       "     -0.0050192727719067],\n",
       "    [0.0013790521039854, 4.161389760743776, -0.0019299634862596],\n",
       "    [0.0051393069651145, 0.0019025648408566, 4.161435391051011]],\n",
       "   'coords': [[4.116619013084463, 0.0006020780044740438, 4.148251776253397],\n",
       "    [2.034055940297105, 2.080993219498614, 2.0689899123606406],\n",
       "    [2.0334404930143, 0.00027324369963228494, 2.0698300575760524],\n",
       "    [4.114937276014591, 2.080329792030855, 2.066526718712342],\n",
       "    [2.0367994068895094, 2.081861183696428, 4.149671653727554]],\n",
       "   'elements': ['K', 'Hf', 'O', 'O', 'O'],\n",
       "   'abc': [4.161583, 4.161391, 4.161444],\n",
       "   'angles': [90.0004, 89.9984, 89.9996],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.898,\n",
       "  'spillage': 0.027,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 0.626,\n",
       "  'maxdiff_bz': 0.6286,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -5.91417,\n",
       "  'epsx': 25.5447,\n",
       "  'epsy': 25.5459,\n",
       "  'epsz': 25.5456,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.7250000000000001,\n",
       "  'max_efg': 43.83,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0905,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['K',\n",
       "    'b',\n",
       "    '0.002',\n",
       "    '0.0',\n",
       "    '0.002',\n",
       "    '0.0',\n",
       "    '-0.001',\n",
       "    '-0.0',\n",
       "    '0.002',\n",
       "    '-0.0',\n",
       "    '-0.001'],\n",
       "   ['Hf',\n",
       "    'a',\n",
       "    '0.18',\n",
       "    '-0.008',\n",
       "    '-0.031',\n",
       "    '-0.008',\n",
       "    '-0.127',\n",
       "    '0.007',\n",
       "    '-0.031',\n",
       "    '0.007',\n",
       "    '-0.053'],\n",
       "   ['O',\n",
       "    'd',\n",
       "    '21.915',\n",
       "    '-0.023',\n",
       "    '0.003',\n",
       "    '-0.023',\n",
       "    '-43.83',\n",
       "    '0.031',\n",
       "    '0.003',\n",
       "    '0.031',\n",
       "    '21.915']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-36897.xml target='_blank' >JVASP-36897</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.119,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-36897.zip,https://ndownloader.figshare.com/files/24288854',\n",
       "   'OPT-Bandst,JVASP-36897.zip,https://ndownloader.figshare.com/files/23883833',\n",
       "   'DFT-SCF,JVASP-36897.zip,https://ndownloader.figshare.com/files/23352215'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-998227',\n",
       "  'search': '-Hf-K-O'},\n",
       " {'jid': 'JVASP-90431',\n",
       "  'spg_number': '74',\n",
       "  'spg_symbol': 'Imma',\n",
       "  'formula': 'MnO3',\n",
       "  'formation_energy_peratom': -1.08366,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.72970254420549,\n",
       "     -3.043444390133467,\n",
       "     2.3282985184901923],\n",
       "    [2.72970254420549, 3.043444390133467, -2.3282985184901923],\n",
       "    [-2.72970254420549, 3.043444390133467, 2.3282985184901923]],\n",
       "   'coords': [[0.0, 3.04344, 0.0],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.7297, 1.5217199999999997, 1.3927574109014471],\n",
       "    [-7.154811390010802e-16, 1.5217200000000006, 0.9355425890985521],\n",
       "    [1.36485, -0.784535460299179, 1.16415],\n",
       "    [-1.3648500000000008, 3.827975460299179, 1.1641500000000007],\n",
       "    [1.3648499999999992, 2.2589045397008203, -1.1641499999999996],\n",
       "    [1.3648499999999997, 3.82797546029918, 1.16415]],\n",
       "   'elements': ['Mn', 'Mn', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [4.70476, 4.70476, 4.70476],\n",
       "   'angles': [99.3857, 120.6761, 109.0708],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 5.173,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.89956,\n",
       "  'epsx': 70.9086,\n",
       "  'epsy': 173.5791,\n",
       "  'epsz': 55.6329,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 4.986000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.273,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90431.xml target='_blank' >JVASP-90431</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '74',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.418,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1086672',\n",
       "  'search': '-Mn-O'},\n",
       " {'jid': 'JVASP-48095',\n",
       "  'spg_number': '31',\n",
       "  'spg_symbol': 'Pmn2_1',\n",
       "  'formula': 'Co3OF5',\n",
       "  'formation_energy_peratom': -1.66196,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.699408089813071, 0.0, 0.0],\n",
       "    [0.0, 4.7043768909204875, 0.0],\n",
       "    [0.0, 0.0, 9.102249709337434]],\n",
       "   'coords': [[3.6637612280623473, 0.09979240417810524, 0.0],\n",
       "    [3.5335702539049114, 4.655588580903844, 3.1619704064382943],\n",
       "    [3.5335702539049114, 4.655588580903844, 5.940279593561701],\n",
       "    [1.1658397460950884, 2.303398580903845, 1.3891545935617036],\n",
       "    [1.1658397460950884, 2.303398580903845, 7.713095406438298],\n",
       "    [1.0356487719376521, 2.4519824041781053, 4.551125],\n",
       "    [4.446150987642877, 3.7392954093563775, 4.551125],\n",
       "    [0.2532590123571206, 1.387105409356377, 0.0],\n",
       "    [2.62967836791465, 0.9095681986072912, 1.5637224168122752],\n",
       "    [2.06973163208535, 3.2617581986072883, 2.9874025831877247],\n",
       "    [2.2425290964530524, 3.3609160939838785, 0.0],\n",
       "    [2.06973163208535, 3.2617581986072883, 6.114847416812277],\n",
       "    [4.490400571038678, 3.7718839145396545, 1.5414280524322024],\n",
       "    [0.20900942896132105, 1.4196939145396548, 3.0096969475677966],\n",
       "    [4.490400571038678, 3.7718839145396545, 7.560821947567798],\n",
       "    [2.62967836791465, 0.9095681986072912, 7.538527583187722],\n",
       "    [0.20900942896132105, 1.4196939145396548, 6.092553052432201],\n",
       "    [2.456880903546948, 1.008726093983877, 4.551125]],\n",
       "   'elements': ['Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.69941, 4.70438, 9.10225],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -3.36646,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 17.966,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 24.419999999999998,\n",
       "  'p-Seebeck': 23.536666666666665,\n",
       "  'n-powerfact': 67.41666666666666,\n",
       "  'p-powerfact': 61.01333333333333,\n",
       "  'ncond': 158532.53333333333,\n",
       "  'pcond': 158990.70333333334,\n",
       "  'nkappa': 143770309333333.3,\n",
       "  'pkappa': 143877123333333.4,\n",
       "  'ehull': 0.0388,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48095.xml target='_blank' >JVASP-48095</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '31',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.75,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-48095.zip,https://ndownloader.figshare.com/files/23430329'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763287',\n",
       "  'search': '-Co-F-O'},\n",
       " {'jid': 'JVASP-589',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'TaSe2',\n",
       "  'formation_energy_peratom': -0.8047,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.753551898548558, -3.0372403780289687, 0.0],\n",
       "    [1.753551898548558, 3.0372403780289687, 1e-16],\n",
       "    [-1e-16, -3e-16, 6.334270464141808]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.75355, -1.0124153581599804, 4.682882037457402],\n",
       "    [1.75355, 1.0124153581599806, 1.651387962542601]],\n",
       "   'elements': ['Ta', 'Se', 'Se'],\n",
       "   'abc': [3.507102, 3.507102, 6.33427],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 2.04,\n",
       "  'elastic_tensor': [[131.0, 24.9, 13.6, 0.0, 5.8, 0.0],\n",
       "   [24.9, 131.0, 13.6, 0.0, -5.8, 0.0],\n",
       "   [13.6, 13.6, 44.8, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 53.0, 0.0, 5.8],\n",
       "   [5.8, -5.8, 0.0, 0.0, 14.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 5.8, 0.0, 14.0]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 0.5737,\n",
       "  'maxdiff_bz': 0.573,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.01935,\n",
       "  'epsx': 59.1176,\n",
       "  'epsy': 59.1175,\n",
       "  'epsz': 12.5563,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.18, -0.17, -0.05, 138.1, 138.1, 151.58, 151.58, 218.52, 255.67],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 153.226,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '24313,651958',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 116.88871727,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 83.41792865,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 33.47079728,\n",
       "  'max_ir_mode': 259.17,\n",
       "  'min_ir_mode': 137.2,\n",
       "  'n-Seebeck': -2.9066666666666667,\n",
       "  'p-Seebeck': -3.8200000000000003,\n",
       "  'n-powerfact': 79.19666666666667,\n",
       "  'p-powerfact': 97.94,\n",
       "  'ncond': 3714092.9,\n",
       "  'pcond': 3713955.466666667,\n",
       "  'nkappa': 5156954300000000.0,\n",
       "  'pkappa': 5170023900000000.0,\n",
       "  'ehull': 0.0185,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Ta',\n",
       "    'a',\n",
       "    '76.6',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '76.625',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-153.226'],\n",
       "   ['Se',\n",
       "    'd',\n",
       "    '6.711',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '6.712',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-13.424']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-589.xml target='_blank' >JVASP-589</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 96.41,\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 8.34,\n",
       "  'poisson': 0.22,\n",
       "  'raw_files': ['FD-ELAST,JVASP-589.zip,https://ndownloader.figshare.com/files/22975160',\n",
       "   'DFPT,JVASP-589.zip,https://ndownloader.figshare.com/files/22941737',\n",
       "   'OPT-LOPTICS,JVASP-589.zip,https://ndownloader.figshare.com/files/24035492',\n",
       "   'OPT-Bandst,JVASP-589.zip,https://ndownloader.figshare.com/files/23712599',\n",
       "   'DFT-SCF,JVASP-589.zip,https://ndownloader.figshare.com/files/23126801'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 45.67,\n",
       "  'shear_modulus_gv': 33.18,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-11324',\n",
       "  'search': '-Se-Ta'},\n",
       " {'jid': 'JVASP-63969',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4GeBi',\n",
       "  'formation_energy_peratom': 0.1251,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.939183293766963, 4.939183293766963],\n",
       "    [4.939183293766963, -0.0, 4.939183293766963],\n",
       "    [4.939183293766963, 4.939183293766963, -0.0]],\n",
       "   'coords': [[6.172353027834153, 3.70600697216585, 3.70600697216585],\n",
       "    [6.172353027834153, 6.172353027834153, 6.172353027834153],\n",
       "    [3.70600697216585, 6.172353027834153, 3.70600697216585],\n",
       "    [3.70600697216585, 3.70600697216585, 6.172353027834153],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.46959, 2.46959, 2.46959]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ge', 'Bi'],\n",
       "   'abc': [6.985055, 6.985055, 6.985055],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -0.03595,\n",
       "  'epsx': 130.808,\n",
       "  'epsy': 130.808,\n",
       "  'epsz': 130.808,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8495,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63969.xml target='_blank' >JVASP-63969</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.726,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63969.zip,https://ndownloader.figshare.com/files/24865493',\n",
       "   'OPT-Bandst,JVASP-63969.zip,https://ndownloader.figshare.com/files/23976497',\n",
       "   'DFT-SCF,JVASP-63969.zip,https://ndownloader.figshare.com/files/23471741'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-58e66e6bac95f4a2',\n",
       "  'search': '-Ba-Bi-Ge'},\n",
       " {'jid': 'JVASP-98363',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'Rb6Si2O7',\n",
       "  'formation_energy_peratom': -2.32945,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.282,\n",
       "  'atoms': {'lattice_mat': [[6.732921587613494, 0.0, -0.1278306641102137],\n",
       "    [0.0, 9.238937577272491, 0.0],\n",
       "    [-0.0001974522713137, 0.0, 9.218360663670365]],\n",
       "   'coords': [[4.0869293062717675, 7.878045174840729, 0.7621692068792825],\n",
       "    [4.125967795876385, 6.679798089194711, 6.59127380560511],\n",
       "    [0.7596077958763838, 7.178611910805288, 2.04600880560511],\n",
       "    [2.606752204123617, 2.5591419108052897, 2.4992561943948868],\n",
       "    [1.6590866161933884, 4.847572953238704, 8.751417882752925],\n",
       "    [1.7070733838066117, 0.2281029532387068, 5.012207117247076],\n",
       "    [5.073633383806609, 4.391367046761292, 0.3391121172470769],\n",
       "    [5.0256466161933915, 9.010837046761294, 4.078322882752923],\n",
       "    [0.7203693062717703, 5.9803648251592705, 5.435264206879284],\n",
       "    [2.6457906937282294, 1.3608948251592692, 8.328360793120718],\n",
       "    [6.012350693728233, 3.2585751748407303, 3.6552657931207175],\n",
       "    [5.973112204123614, 2.0603280891947118, 7.044521194394891],\n",
       "    [6.448023264154834, 1.2171170729116787, 1.0276948854246788],\n",
       "    [3.081463264154835, 3.4023529270883217, 5.700789885424678],\n",
       "    [0.28469673584516564, 8.02182292708832, 8.062835114575323],\n",
       "    [3.6512567358451666, 5.83658707291168, 3.3897401145753205],\n",
       "    [0.357478664303444, 0.7172579326879354, 2.582811395922353],\n",
       "    [3.008881335696556, 5.336727932687935, 1.9624536040776488],\n",
       "    [1.917929883234354, 7.80418313826359, 7.970542132434279],\n",
       "    [1.448230116765645, 3.1847131382635903, 5.7930828675657215],\n",
       "    [4.814790116765643, 1.4347568617364097, 1.1199878675657227],\n",
       "    [5.2844898832343565, 6.054226861736408, 3.297447132434279],\n",
       "    [3.8440823748008732, 2.0541975199158675, 5.1428275739246025],\n",
       "    [6.2549976251991275, 6.6736675199158695, 8.492967426075397],\n",
       "    [2.888637625199126, 7.18474248008413, 3.947702426075393],\n",
       "    [6.375241335696558, 8.521682067312064, 6.507718604077648],\n",
       "    [3.36636, 4.61947, 4.5452650000000006],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [3.7238386643034422, 3.9022120673120635, 7.128076395922353],\n",
       "    [0.47772237480087326, 2.565272480084135, 0.597562573924607]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.734133, 9.23894, 9.21836],\n",
       "   'angles': [90.0, 91.0889, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.88459,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '411664',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98363.xml target='_blank' >JVASP-98363</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.944,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 30,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-18483',\n",
       "  'search': '-O-Rb-Si'},\n",
       " {'jid': 'JVASP-98301',\n",
       "  'spg_number': '33',\n",
       "  'spg_symbol': 'Pna2_1',\n",
       "  'formula': 'H4N2O3',\n",
       "  'formation_energy_peratom': -0.25059,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.416,\n",
       "  'atoms': {'lattice_mat': [[6.3353278915058935, 0.0, 0.0],\n",
       "    [0.0, 7.466894452328129, 0.0],\n",
       "    [0.0, 0.0, 6.236504105389038]],\n",
       "   'coords': [[4.462873400293967, 3.9334528548146737, 5.9746094406375],\n",
       "    [6.162974259205303, 5.279742994021138, -0.22449569866807847],\n",
       "    [4.229551917117629, 1.6472081389722633, 2.7425570673748356],\n",
       "    [5.003985047169382, 3.8233964474857074, 4.411700756257929],\n",
       "    [0.17235574079469362, 2.1871470059788622, 2.8937543013319216],\n",
       "    [1.3313449528306183, 3.64349355251429, 1.2934507562579294],\n",
       "    [2.1057780828823724, 5.819681861027739, 5.860807067374835],\n",
       "    [1.0618869171176268, 2.086236861027736, 5.860807067374835],\n",
       "    [1.8363200471693808, -0.08995144748570881, 1.2934507562579294],\n",
       "    [4.499009952830618, 0.08995144748571181, 4.411700756257929],\n",
       "    [5.2734430828823715, 5.380653138972262, 2.7425570673748356],\n",
       "    [3.3400207407946967, 1.5462979940211345, -0.22449569866807847],\n",
       "    [1.2952084002939661, -0.20000785481467875, 2.8563594406375006],\n",
       "    [1.8724565997060347, 3.533437145185322, 2.8563594406375006],\n",
       "    [5.0401215997060325, 0.20000785481468025, 5.9746094406375],\n",
       "    [2.995309259205307, 5.920592005978863, 2.8937543013319216],\n",
       "    [0.2507990092474215, 6.194174564067959, 1.5870474963333652],\n",
       "    [-0.250799009247419, 1.2727154359320423, 4.705297496333366],\n",
       "    [3.418464009247417, 5.006160435932041, 4.705297496333366],\n",
       "    [2.916865990752579, 2.4607295640679547, 1.5870474963333652],\n",
       "    [1.610645982840844, 2.9718303703079534, 2.026421401874892],\n",
       "    [4.778310982840844, 0.7616146296920426, 5.144671401874894],\n",
       "    [1.5570190171591567, 6.705275370307957, 2.026421401874892],\n",
       "    [4.724684017159157, 4.495059629692044, 5.144671401874894],\n",
       "    [3.2560010468636875, 1.446541333000489, 2.5472905170877658],\n",
       "    [3.8308873377228965, 3.289764002043922, 1.3586423762738098],\n",
       "    [5.672107662277103, 7.023209002043924, 1.3586423762738098],\n",
       "    [2.5044426622771105, 4.177125997956076, 4.4768923762738115],\n",
       "    [0.6632223377228924, 0.4436809979560777, 4.4768923762738115],\n",
       "    [2.486623626583456, 1.6299243996043518, 0.30997592459794066],\n",
       "    [-0.08833604686368816, 5.17998633300049, 2.5472905170877658],\n",
       "    [3.848706373416547, 5.836965600395646, 3.428225924597949],\n",
       "    [0.0883360468636888, 2.28690366699951, 5.665540517087763],\n",
       "    [3.079328953136311, 6.020348666999511, 5.665540517087763],\n",
       "    [5.654288626583453, 2.1035206003956466, 3.428225924597949],\n",
       "    [0.6810413734165438, 5.363369399604354, 0.30997592459794066]],\n",
       "   'elements': ['H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.33533, 7.46689, 6.2365],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.36531,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '24012',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.4558,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98301.xml target='_blank' >JVASP-98301</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '33',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 1.802,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-625686',\n",
       "  'search': '-H-N-O'},\n",
       " {'jid': 'JVASP-43030',\n",
       "  'spg_number': '119',\n",
       "  'spg_symbol': 'I-4m2',\n",
       "  'formula': 'NbFeO4',\n",
       "  'formation_energy_peratom': -2.05551,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.708943922866028,\n",
       "     0.3141831903465586,\n",
       "     4.5450849e-09],\n",
       "    [2.781011381766209, 4.995671729244918, -3.5782092e-09],\n",
       "    [-4.244978146707351, -2.6549264697369366, 2.760847925446373]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.854467500000001, 0.15708750000000005, 1.380425],\n",
       "    [1.0599215555014359, -0.9652712634271123, 1.3804249999959786],\n",
       "    [-2.518956372717751, -1.5754269926644284, 2.760849999995135],\n",
       "    [4.649013444498569, 1.2794462634271169, 1.3804250000040215],\n",
       "    [6.763926372717733, 4.230346992664421, 4.864893785e-12]],\n",
       "   'elements': ['Nb', 'Fe', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [5.717579, 5.717581, 5.717587],\n",
       "   'angles': [140.0707, 140.0706, 57.746],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.608,\n",
       "  'spillage': 0.022,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 0.2117,\n",
       "  'maxdiff_bz': 0.3316,\n",
       "  'encut': 1150,\n",
       "  'optb88vdw_total_energy': -6.17469,\n",
       "  'epsx': 27.1559,\n",
       "  'epsy': 48.7387,\n",
       "  'epsz': 62.6053,\n",
       "  'mepsx': 46.7505,\n",
       "  'mepsy': 95.1078,\n",
       "  'mepsz': 117.0699,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 4.4430000000000005,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -33.72666666666667,\n",
       "  'p-Seebeck': -30.85666666666667,\n",
       "  'n-powerfact': 60.53,\n",
       "  'p-powerfact': 52.87666666666667,\n",
       "  'ncond': 348590.22000000003,\n",
       "  'pcond': 349570.86333333334,\n",
       "  'nkappa': 566146093333333.6,\n",
       "  'pkappa': 563364936666666.9,\n",
       "  'ehull': 0.1338,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43030.xml target='_blank' >JVASP-43030</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '119',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.628,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-43030.zip,https://ndownloader.figshare.com/files/24811760',\n",
       "   'OPT-Bandst,JVASP-43030.zip,https://ndownloader.figshare.com/files/23943869',\n",
       "   'TBMBJ,JVASP-43030.zip,https://ndownloader.figshare.com/files/23672204',\n",
       "   'DFT-SCF,JVASP-43030.zip,https://ndownloader.figshare.com/files/23369003'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-774156',\n",
       "  'search': '-Fe-Nb-O'},\n",
       " {'jid': 'JVASP-64462',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4HfTl',\n",
       "  'formation_energy_peratom': 0.71439,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.007580392679019, 5.007580392679019],\n",
       "    [5.007580392679019, -0.0, 5.007580392679019],\n",
       "    [5.007580392679019, 5.007580392679019, 0.0]],\n",
       "   'coords': [[6.259377796755861, 3.7557771956641517, 3.7557771956641517],\n",
       "    [6.259377796755861, 6.259377796755861, 6.259377796755861],\n",
       "    [3.7557771956641517, 6.259377796755861, 3.7557771956641517],\n",
       "    [3.7557771956641517, 3.7557771956641517, 6.259377796755861],\n",
       "    [2.50379, 2.50379, 2.50379],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Hf', 'Tl'],\n",
       "   'abc': [7.081788, 7.081788, 7.081788],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.918,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.14304,\n",
       "  'epsx': 203.8764,\n",
       "  'epsy': 203.8764,\n",
       "  'epsz': 203.8764,\n",
       "  'mepsx': 182.2987,\n",
       "  'mepsy': 175.2529,\n",
       "  'mepsz': 173.1622,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.428,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8792,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64462.xml target='_blank' >JVASP-64462</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.164,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64462.zip,https://ndownloader.figshare.com/files/24862346',\n",
       "   'OPT-Bandst,JVASP-64462.zip,https://ndownloader.figshare.com/files/23973923',\n",
       "   'TBMBJ,JVASP-64462.zip,https://ndownloader.figshare.com/files/23686481',\n",
       "   'DFT-SCF,JVASP-64462.zip,https://ndownloader.figshare.com/files/23473925'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-68f7883548b0a563',\n",
       "  'search': '-Ba-Hf-Tl'},\n",
       " {'jid': 'JVASP-88159',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'SrLiCoF6',\n",
       "  'formation_energy_peratom': -2.94187,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.341,\n",
       "  'atoms': {'lattice_mat': [[5.202844056150078, 0.0, -0.1841472577506452],\n",
       "    [0.0, 8.663207848658548, 0.0],\n",
       "    [0.0285784148328589, 0.0, 10.249570995598104]],\n",
       "   'coords': [[1.3320737006212662, 2.4563739160812643, 5.081082257797679],\n",
       "    [3.8850562993787325, 6.787978916081267, -0.14044725779767991],\n",
       "    [1.317783700621266, 1.8752310839187352, -0.043702742202321065],\n",
       "    [3.8993462993787324, 6.206836083918732, 4.98433774220232],\n",
       "    [1.5002650270868871, 7.958900306408132, 7.53323116241864],\n",
       "    [3.7454449729131114, 3.6272953064081372, 7.6569738375813605],\n",
       "    [3.7311549729131115, 0.7043096935918631, 2.5321888375813613],\n",
       "    [1.485975027086887, 5.0359146935918675, 2.408446162418638],\n",
       "    [4.082895511444341, 3.621593542705996, 2.43539580389744],\n",
       "    [1.1342344885556594, 7.953198542705991, 2.505239196102562],\n",
       "    [4.097185511444341, 0.7100114572940064, 7.560180803897438],\n",
       "    [1.1485244885556594, 5.041616457294008, 7.630024196102562],\n",
       "    [0.39388955805357256, 0.80189640008195, 6.644280096496974],\n",
       "    [2.573451134356646, 4.741010976027688, 6.451479772212275],\n",
       "    [2.047868561327505, 6.713490805266129, 3.527782621369371],\n",
       "    [2.6579688656433533, 3.9221990239723095, 3.6139402277877255],\n",
       "    [0.06815617149059584, 3.9551190617220984, 6.552306393612209],\n",
       "    [0.37959955805357254, 3.529708599918049, 1.5194950964969691],\n",
       "    [3.1835514386724935, 1.9497191947338703, 6.537637378630625],\n",
       "    [0.05386617149059584, 0.3764859382779029, 1.427521393612208],\n",
       "    [1.9175351103288547, 3.6519092113709437, 8.615561826242482],\n",
       "    [5.163263828509406, 4.7080909382778975, 3.513113606387792],\n",
       "    [4.586757429662748, 2.161925181640812, 3.476273500133965],\n",
       "    [3.3138848896711495, 5.011300788629052, 1.4498581737575158],\n",
       "    [5.177553828509406, 8.286724061722103, 8.637898606387791],\n",
       "    [2.5591611343566463, 8.253804023972311, 1.326694772212274],\n",
       "    [3.3281748896711494, 7.983514211370947, 6.574643173757518],\n",
       "    [1.9032451103288548, 0.6796957886290534, 3.4907768262424823],\n",
       "    [0.644662570337251, 6.501284818359188, 6.589146499866033],\n",
       "    [2.6722588656433532, 0.4094059760276904, 8.738725227787725],\n",
       "    [4.6010474296627475, 2.169679818359187, 8.601058500133968],\n",
       "    [4.837530441946429, 7.861313599918051, 3.421139903503029],\n",
       "    [0.630372570337251, 6.4935301816408115, 1.4643614998660328],\n",
       "    [2.062158561327505, 6.2813241947338705, 8.652567621369375],\n",
       "    [4.851820441946429, 5.133501400081948, 8.545924903503026],\n",
       "    [3.1692614386724935, 2.38188580526613, 1.4128523786306304]],\n",
       "   'elements': ['Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.206098, 8.66321, 10.24961],\n",
       "   'angles': [90.0, 91.8673, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.31554,\n",
       "  'epsx': 2.8352,\n",
       "  'epsy': 2.792,\n",
       "  'epsz': 2.7894,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '41177',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88159.xml target='_blank' >JVASP-88159</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.845,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-88159.zip,https://ndownloader.figshare.com/files/25259393',\n",
       "   'OPT-Bandst,JVASP-88159.zip,https://ndownloader.figshare.com/files/24012275',\n",
       "   'DFT-SCF,JVASP-88159.zip,https://ndownloader.figshare.com/files/23569508'],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-567434',\n",
       "  'search': '-Co-F-Li-Sr'},\n",
       " {'jid': 'JVASP-3753',\n",
       "  'spg_number': '59',\n",
       "  'spg_symbol': 'Pmmn',\n",
       "  'formula': 'VClO',\n",
       "  'formation_energy_peratom': -1.91675,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.339167158139432, 0.0, 0.0],\n",
       "    [0.0, 3.766676746646056, 0.0],\n",
       "    [0.0, 0.0, 7.814002298644704]],\n",
       "   'coords': [[1.669585, 0.0, 4.82199362926715],\n",
       "    [0.0, 1.88334, 2.9920063707328497],\n",
       "    [1.669585, 1.88334, 1.3154894383081344],\n",
       "    [0.0, 0.0, 6.498510561691867],\n",
       "    [0.0, 0.0, 3.524487361950043],\n",
       "    [1.669585, 1.88334, 4.289512638049958]],\n",
       "   'elements': ['V', 'V', 'Cl', 'Cl', 'O', 'O'],\n",
       "   'abc': [3.33917, 3.76668, 7.814],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[24.2, 47.4, 18.9, 0.0, 0.0, 0.0],\n",
       "   [47.4, -43.5, 28.7, 0.0, 0.0, 0.0],\n",
       "   [18.9, 28.7, 31.8, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 25.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 12.6, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, -5.5]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -4.96363,\n",
       "  'epsx': 71.2824,\n",
       "  'epsy': 100.5154,\n",
       "  'epsz': 22.0672,\n",
       "  'mepsx': 280.1574,\n",
       "  'mepsy': 261.8225,\n",
       "  'mepsz': 34.7292,\n",
       "  'modes': [-247.02,\n",
       "   -65.92,\n",
       "   -0.3,\n",
       "   -0.19,\n",
       "   -0.13,\n",
       "   93.29,\n",
       "   98.78,\n",
       "   128.19,\n",
       "   150.69,\n",
       "   189.22,\n",
       "   197.34,\n",
       "   238.63,\n",
       "   238.93,\n",
       "   314.06,\n",
       "   320.17,\n",
       "   325.92,\n",
       "   336.01,\n",
       "   512.72],\n",
       "  'magmom_outcar': 3.646,\n",
       "  'max_efg': 54.718,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '27011,1981',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 995.63241188,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 342.52359819,\n",
       "  'max_ir_mode': 29.26,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -17.05,\n",
       "  'p-Seebeck': -18.03,\n",
       "  'n-powerfact': 559.5966666666667,\n",
       "  'p-powerfact': 592.96,\n",
       "  'ncond': 648776.6799999999,\n",
       "  'pcond': 644423.42,\n",
       "  'nkappa': 833689101333333.4,\n",
       "  'pkappa': 831644376666666.5,\n",
       "  'ehull': 0.0385,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['V',\n",
       "    'b',\n",
       "    '-8.884',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-11.457',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '20.341'],\n",
       "   ['Cl',\n",
       "    'a',\n",
       "    '38.889',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-54.718',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '15.83'],\n",
       "   ['O',\n",
       "    'a',\n",
       "    '2.419',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '11.336',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-13.755']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-3753.xml target='_blank' >JVASP-3753</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 39.04,\n",
       "  'spg': '59',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.46,\n",
       "  'poisson': 0.07,\n",
       "  'raw_files': ['FD-ELAST,JVASP-3753.zip,https://ndownloader.figshare.com/files/22977968',\n",
       "   'DFPT,JVASP-3753.zip,https://ndownloader.figshare.com/files/22943819',\n",
       "   'OPT-LOPTICS,JVASP-3753.zip,https://ndownloader.figshare.com/files/24041117',\n",
       "   'OPT-Bandst,JVASP-3753.zip,https://ndownloader.figshare.com/files/23714921',\n",
       "   'TBMBJ,JVASP-3753.zip,https://ndownloader.figshare.com/files/23572022',\n",
       "   'DFT-SCF,JVASP-3753.zip,https://ndownloader.figshare.com/files/23154218'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 22.5,\n",
       "  'shear_modulus_gv': 0.92,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-25118',\n",
       "  'search': '-Cl-O-V'},\n",
       " {'jid': 'JVASP-87334',\n",
       "  'spg_number': '227',\n",
       "  'spg_symbol': 'Fd-3m',\n",
       "  'formula': 'Fe3O4',\n",
       "  'formation_energy_peratom': -1.34337,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[8.144256654569737, -0.0, 0.0],\n",
       "    [0.0, 8.144256654569737, 0.0],\n",
       "    [0.0, 0.0, 8.144256654569737]],\n",
       "   'coords': [[4.07213, 4.07213, 4.07213],\n",
       "    [3.0540974999999997, 3.0540974999999997, 7.126227499999999],\n",
       "    [5.0901625, 5.0901625, 1.0180325],\n",
       "    [7.126227499999999, 3.0540974999999997, 3.0540974999999997],\n",
       "    [1.0180325, 5.0901625, 5.0901625],\n",
       "    [5.0901625, 1.0180325, 5.0901625],\n",
       "    [7.126227499999999, 7.126227499999999, 7.126227499999999],\n",
       "    [1.0180325, 1.0180325, 1.0180325],\n",
       "    [0.0, 0.0, 4.07213],\n",
       "    [4.07213, 6.108194999999999, 6.108194999999999],\n",
       "    [4.07213, 2.036065, 2.036065],\n",
       "    [0.0, 4.07213, 0.0],\n",
       "    [3.0540974999999997, 7.126227499999999, 3.0540974999999997],\n",
       "    [6.108194999999999, 4.07213, 6.108194999999999],\n",
       "    [2.036065, 4.07213, 2.036065],\n",
       "    [2.036065, 6.108194999999999, 0.0],\n",
       "    [6.108194999999999, 2.036065, 0.0],\n",
       "    [2.036065, 0.0, 6.108194999999999],\n",
       "    [6.108194999999999, 0.0, 2.036065],\n",
       "    [0.0, 6.108194999999999, 2.036065],\n",
       "    [4.07213, 0.0, 0.0],\n",
       "    [2.036065, 2.036065, 4.07213],\n",
       "    [6.108194999999999, 6.108194999999999, 4.07213],\n",
       "    [0.0, 2.036065, 6.108194999999999],\n",
       "    [4.166156194169496, 4.166156194169496, 6.014168805830503],\n",
       "    [8.050233805830503, 8.050233805830503, 2.130091194169497],\n",
       "    [8.050233805830503, 2.130091194169497, 8.050233805830503],\n",
       "    [0.09402619416949701, 6.014168805830503, 0.09402619416949701],\n",
       "    [0.09402619416949701, 0.09402619416949701, 6.014168805830503],\n",
       "    [4.166156194169496, 6.014168805830503, 4.166156194169496],\n",
       "    [6.014168805830503, 0.09402619416949701, 0.09402619416949701],\n",
       "    [6.202221194169495, 2.130091194169497, 6.202221194169495],\n",
       "    [1.942038805830503, 6.014168805830503, 1.942038805830503],\n",
       "    [2.130091194169497, 3.9781038058305023, 3.9781038058305023],\n",
       "    [6.014168805830503, 4.166156194169496, 4.166156194169496],\n",
       "    [2.130091194169497, 8.050233805830503, 8.050233805830503],\n",
       "    [3.9781038058305023, 3.9781038058305023, 2.130091194169497],\n",
       "    [3.9781038058305023, 2.130091194169497, 3.9781038058305023],\n",
       "    [6.014168805830503, 1.942038805830503, 1.942038805830503],\n",
       "    [4.166156194169496, 0.09402619416949701, 1.942038805830503],\n",
       "    [6.202221194169495, 8.050233805830503, 3.9781038058305023],\n",
       "    [1.942038805830503, 0.09402619416949701, 4.166156194169496],\n",
       "    [3.9781038058305023, 6.202221194169495, 8.050233805830503],\n",
       "    [4.166156194169496, 1.942038805830503, 0.09402619416949701],\n",
       "    [8.050233805830503, 3.9781038058305023, 6.202221194169495],\n",
       "    [0.09402619416949701, 4.166156194169496, 1.942038805830503],\n",
       "    [1.942038805830503, 4.166156194169496, 0.09402619416949701],\n",
       "    [6.202221194169495, 3.9781038058305023, 8.050233805830503],\n",
       "    [0.09402619416949701, 1.942038805830503, 4.166156194169496],\n",
       "    [8.050233805830503, 6.202221194169495, 3.9781038058305023],\n",
       "    [6.202221194169495, 6.202221194169495, 2.130091194169497],\n",
       "    [3.9781038058305023, 8.050233805830503, 6.202221194169495],\n",
       "    [6.014168805830503, 6.014168805830503, 6.014168805830503],\n",
       "    [2.130091194169497, 2.130091194169497, 2.130091194169497],\n",
       "    [2.130091194169497, 6.202221194169495, 6.202221194169495],\n",
       "    [1.942038805830503, 1.942038805830503, 6.014168805830503]],\n",
       "   'elements': ['Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
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       "    'Fe',\n",
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       "    'Fe',\n",
       "    'Fe',\n",
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       "    'Fe',\n",
       "    'Fe',\n",
       "    'O',\n",
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       "    'O',\n",
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       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [8.14426, 8.14426, 8.14426],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.13512,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 46.372,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0374,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87334.xml target='_blank' >JVASP-87334</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '227',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.694,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-87334.zip,https://ndownloader.figshare.com/files/23569232'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-maghemite-9006316',\n",
       "  'search': '-Fe-O'},\n",
       " {'jid': 'JVASP-97633',\n",
       "  'spg_number': '161',\n",
       "  'spg_symbol': 'R3c',\n",
       "  'formula': 'Nd4Ge3S12',\n",
       "  'formation_energy_peratom': -1.3786,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.918,\n",
       "  'atoms': {'lattice_mat': [[10.453002951309346,\n",
       "     -0.0057015902183524,\n",
       "     -4.830749461550317],\n",
       "    [-7.5524914069056575, 7.2266994850358035, -4.830749461417932],\n",
       "    [-0.0022901958037603, -0.0057015898962246, 11.515268787316542]],\n",
       "   'coords': [[-2.1087778140326225, 6.768865804935295, 1.391263388631554],\n",
       "    [8.58501747040258, 1.5367413381463997, -0.707763153647518],\n",
       "    [2.894038031833698, 7.204888728628188, 1.8510951143363124],\n",
       "    [-1.0726320812531458, 3.1555158049353005, 8.090567138955642],\n",
       "    [3.8650334946356497, 3.4293427259366647, 5.049871846352499],\n",
       "    [4.408803242293905, 5.150091338146444, -2.497817861044329],\n",
       "    [-2.7964364662525045, 7.048392725936706, -4.3663716113684],\n",
       "    [1.4449280318336948, 3.5972387286281897, 0.9242101143363147],\n",
       "    [-5.816934423360558, 7.000435122732475, -1.2817856805980141],\n",
       "    [5.398748960930538, 3.381385122732434, 1.014304849446573],\n",
       "    [7.444283396635412, 2.5630499089563434, -4.743330150553417],\n",
       "    [0.2668346161079045, 6.176399908956362, -1.841191717585982],\n",
       "    [0.03927514626404903, 4.64481765073697, 4.475849319401991],\n",
       "    [2.6283997500276435, 1.0314676507369462, 8.747193282414013],\n",
       "    [0.5777582266693071, 6.2978072170642125, 0.40410965996058806],\n",
       "    [6.38211293726376, 2.0304868025333183, 4.884046806837133],\n",
       "    [5.799678207854729, 2.2677476425044163, -0.8735881931628595],\n",
       "    [-1.8914971218777064, 5.6495368025330714, -2.011742958169017],\n",
       "    [0.3851899833609442, 2.7713314214547746, 5.631472744173552],\n",
       "    [1.511943759381581, 4.400922697520468, -2.36782049577005],\n",
       "    [2.018701616226207, 4.947571019251152, 3.40673777756695],\n",
       "    [7.4883003351717425, 0.7875726975203241, -3.3921461468344],\n",
       "    [0.5155572610132809, 1.3616254033405755, 2.4798527775669346],\n",
       "    [-1.3308616652386345, 4.223970195043139, 2.7654209842108073],\n",
       "    [3.972461801473109, 2.533888713141385, -3.760519367976191],\n",
       "    [-0.2967665477124388, 6.14723871314123, -5.405153844712451],\n",
       "    [-5.118620366309988, 5.748737517347913, -2.9922140157891546],\n",
       "    [-3.729923623330308, 6.384681421454761, 3.7458920418310773],\n",
       "    [3.0152277943090846, 0.6205404377419096, 5.183231155287548],\n",
       "    [-3.034005192480894, 4.233890437742105, 6.321493318082364],\n",
       "    [0.5010775398550015, 0.6106201950430734, 8.220564504229895],\n",
       "    [-0.8399755178822379, 2.690157217064312, -0.5718296368700898],\n",
       "    [3.0902917554045124, 5.8810976425041845, -4.9569122558265315],\n",
       "    [3.9165934565541765, 4.969275403340578, 0.3550553631298772],\n",
       "    [-3.8818473333375483, 4.5777594601378215, 0.5638583180822757],\n",
       "    [4.138785414573807, 2.129687517347704, 2.3654888531655813],\n",
       "    [7.8857240026379785, 0.9587094601377795, 1.997115632023715],\n",
       "    [2.490141556318651, 1.3399210192510513, -0.5227753400394252]],\n",
       "   'elements': ['Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [11.515268, 11.51527, 11.515272],\n",
       "   'angles': [114.8149, 114.8149, 114.8149],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
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       "    '']},\n",
       "  'slme': 8.9,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.59775,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 6.4526,\n",
       "  'mepsy': 6.4706,\n",
       "  'mepsz': 6.4505,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '418635',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97633.xml target='_blank' >JVASP-97633</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '161',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.509,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 38,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 2.7,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-560086',\n",
       "  'search': '-Ge-Nd-S'},\n",
       " {'jid': 'JVASP-89905',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'SmInNi',\n",
       "  'formation_energy_peratom': -0.52033,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -3.878379352212096],\n",
       "    [-3.7473225102201515, -6.490553871476337, 0.0],\n",
       "    [-3.747403249572219, 6.490599784243534, 0.0]],\n",
       "   'coords': [[-2.2030997192700617, -3.8158814520533366, -1.93919],\n",
       "    [-3.088427376584283, 0.00011263427424055449, -1.93919],\n",
       "    [-5.95040638067407, -2.674546678117042, -1.93919],\n",
       "    [-0.9412508356328427, -1.630294613541783, 0.0],\n",
       "    [-5.612151427850793, 0.00016977957550485008, 0.0],\n",
       "    [-4.688499724744451, -4.86013612258235, 0.0],\n",
       "    [-3.7473202588154586, 2.1636538716338216, 0.0],\n",
       "    [-3.747283248474004, -2.1634021002979336, 0.0],\n",
       "    [6.2094059661985564e-06, 1.0755008887321884e-05, -1.93919]],\n",
       "   'elements': ['Sm', 'Sm', 'Sm', 'In', 'In', 'In', 'Ni', 'Ni', 'Ni'],\n",
       "   'abc': [3.87838, 7.494641, 7.494724],\n",
       "   'angles': [119.9997, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -1.4407,\n",
       "  'epsx': 155.493,\n",
       "  'epsy': 155.4899,\n",
       "  'epsz': 132.0179,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89905.xml target='_blank' >JVASP-89905</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 8.552,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078856',\n",
       "  'search': '-In-Ni-Sm'},\n",
       " {'jid': 'JVASP-107743',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'PuTaC2',\n",
       "  'formation_energy_peratom': -0.58236,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.1545288186969036,\n",
       "     0.0031448487823697,\n",
       "     5.0282025074086825],\n",
       "    [1.4490643872207465, 2.802012555245195, 5.028202507408682],\n",
       "    [0.0051610666069075, 0.0031448487208722, 5.935810355263183]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.304375, 1.4041450000000002, 7.996105],\n",
       "    [1.109499129871622, 0.6760608215735672, 3.8499252681808716],\n",
       "    [3.499250870128379, 2.132229178426434, 12.142284731819132]],\n",
       "   'elements': ['Pu', 'Ta', 'C', 'C'],\n",
       "   'abc': [5.935812, 5.935809, 5.935813],\n",
       "   'angles': [32.053, 32.053, 32.053],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.029,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -9.33449,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.982,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107743.xml target='_blank' >JVASP-107743</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 14.244,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1219660',\n",
       "  'search': '-C-Pu-Ta'},\n",
       " {'jid': 'JVASP-86978',\n",
       "  'spg_number': '87',\n",
       "  'spg_symbol': 'I4/m',\n",
       "  'formula': 'Nb5As4Pd4',\n",
       "  'formation_energy_peratom': -0.44846,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.7106240827555044,\n",
       "     4.31619e-11,\n",
       "     0.9511889416376065],\n",
       "    [1.8553120400415555, 7.502724669673193, 0.4755939746887758],\n",
       "    [-0.007714908334489, -3.0679168e-09, 7.743332068168698]],\n",
       "   'coords': [[1.980752346780259, 2.2936232439129784, 7.6994894498143625],\n",
       "    [3.57746765321974, 5.2090967560870185, 1.4706205501856373],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.272445578546368, 6.966491309359898, 6.472728335237581],\n",
       "    [1.2857744214536309, 0.5362286906401036, 2.697381664762415],\n",
       "    [4.985436574330271, 6.181737775134709, 3.6913150168510613],\n",
       "    [0.5727834256697287, 1.320982224865292, 5.478794983148935],\n",
       "    [2.175616546608262, 5.164967514978782, 6.939312462831573],\n",
       "    [3.382603453391737, 2.3377524850212175, 2.2307975371684248],\n",
       "    [2.7523857906160907, 2.20095234018611, 4.6893085221389095],\n",
       "    [1.3087857756106231, 3.6437367537487337, 2.607611140468421],\n",
       "    [2.805834209383908, 5.301767659813889, 4.480801477861089],\n",
       "    [4.249434224389377, 3.858983246251267, 6.562498859531579]],\n",
       "   'elements': ['Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'As',\n",
       "    'As',\n",
       "    'As',\n",
       "    'As',\n",
       "    'Pd',\n",
       "    'Pd',\n",
       "    'Pd',\n",
       "    'Pd'],\n",
       "   'abc': [3.830596, 7.743331, 7.743334],\n",
       "   'angles': [86.4924, 75.6793, 75.6794],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 950,\n",
       "  'optb88vdw_total_energy': -4.89278,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '412866',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1005,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86978.xml target='_blank' >JVASP-86978</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '87',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 9.163,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86978.zip,https://ndownloader.figshare.com/files/24011246',\n",
       "   'DFT-SCF,JVASP-86978.zip,https://ndownloader.figshare.com/files/23568743'],\n",
       "  'nat': 13,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-7221',\n",
       "  'search': '-As-Nb-Pd'},\n",
       " {'jid': 'JVASP-97506',\n",
       "  'spg_number': '5',\n",
       "  'spg_symbol': 'C2',\n",
       "  'formula': 'BaH4O6',\n",
       "  'formation_energy_peratom': -1.03166,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.082,\n",
       "  'atoms': {'lattice_mat': [[3.822994142985471,\n",
       "     4.784301095486103,\n",
       "     -0.4464482464327762],\n",
       "    [-3.822994142985471, 4.784301095486103, 0.4464482464327762],\n",
       "    [-0.0291408318296617, 0.0, 6.489607263297526]],\n",
       "   'coords': [[-0.021854999999999816, 7.757020997832312, 4.8672075],\n",
       "    [-0.007284999999999962, 1.649825426700667, 1.6224025],\n",
       "    [-0.10911634269327466, 4.01977978850978, -0.3098400175817185],\n",
       "    [-1.2073976438860583, 4.849760509210793, 0.4166629350616812],\n",
       "    [0.09454634269327493, 4.01977978850978, 3.5546450175817257],\n",
       "    [1.1928276438860588, 4.8497605092107925, 2.8281420649383238],\n",
       "    [-1.1846922306833978, 1.6858631721514898, 4.641359656060968],\n",
       "    [1.140982230683398, 1.6858631721514903, 5.093055343939032],\n",
       "    [1.0937069653801532, 7.733053815819966, 1.7666820556731495],\n",
       "    [-1.1082769653801532, 7.733053815819966, 1.4781229443268529],\n",
       "    [1.3191795933546981, 2.445528909245118, 5.755635289077488],\n",
       "    [-1.3628895933546983, 2.445528909245118, 3.978779710922512],\n",
       "    [-1.5020747494538635, 5.5898340411544645, 3.8100595441063083],\n",
       "    [1.458364749453863, 5.589834041154464, 5.924355455893691],\n",
       "    [0.9420020006480349, 3.9145524920325476, 3.070641000082771],\n",
       "    [0.6329144881308734, 8.520679321838333, 1.2416883656224218],\n",
       "    [-2.6934670341737466, 5.379908815151653, 4.439300369993181],\n",
       "    [2.649757034173746, 5.379908815151653, 5.295114630006818],\n",
       "    [-0.6474844881308733, 8.520679321838333, 2.003116634377582],\n",
       "    [1.463374695346272, 6.582980191833434, 2.6186433365437147],\n",
       "    [-0.9565720006480347, 3.9145524920325476, 0.17416399991723047],\n",
       "    [-1.477944695346272, 6.582980191833433, 0.626161663456285]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.140366, 6.140366, 6.489675],\n",
       "   'angles': [85.6699, 94.3301, 77.6334],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.99596,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.632,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '24777',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1136,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97506.xml target='_blank' >JVASP-97506</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '5',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.322,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-625894',\n",
       "  'search': '-Ba-H-O'},\n",
       " {'jid': 'JVASP-90438',\n",
       "  'spg_number': '122',\n",
       "  'spg_symbol': 'I-42d',\n",
       "  'formula': 'FeAgSe2',\n",
       "  'formation_energy_peratom': -0.04919,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.1657904284125715, 4.1657904284125715, 0.0],\n",
       "    [-4.1657904284125715, 0.0, 5.4542609032428935],\n",
       "    [4.1657904284125715, -4.1657904284125715, 0.0]],\n",
       "   'coords': [[2.0828949999999997, 2.0828949999999997, 2.72713],\n",
       "    [4.16579, 0.0, 0.0],\n",
       "    [2.082895, -2.082895, 2.72713],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-1.9201513104208436, -0.16274368957915653, 4.090695],\n",
       "    [1.9201513104208434, 0.16274368957915686, 4.090695],\n",
       "    [4.3285336895791575, -1.920151310420843, 1.363565],\n",
       "    [4.003046310420844, 1.9201513104208434, 1.363565]],\n",
       "   'elements': ['Fe', 'Fe', 'Ag', 'Ag', 'Se', 'Se', 'Se', 'Se'],\n",
       "   'abc': [5.891317, 6.863145, 5.891317],\n",
       "   'angles': [115.4168, 90.0, 115.4168],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.736,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -2.02742,\n",
       "  'epsx': 113.1128,\n",
       "  'epsy': 113.1128,\n",
       "  'epsz': 146.7815,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 6.103999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.241,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90438.xml target='_blank' >JVASP-90438</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '122',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.643,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1096959',\n",
       "  'search': '-Ag-Fe-Se'},\n",
       " {'jid': 'JVASP-97342',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'SmZrF7',\n",
       "  'formation_energy_peratom': -4.0858,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 6.404,\n",
       "  'atoms': {'lattice_mat': [[5.684594006144633, 0.0, 0.0],\n",
       "    [0.0, 8.725987566749222, -2.7180251809140534],\n",
       "    [0.0, 0.0416271678015861, 11.434367146488528]],\n",
       "   'coords': [[1.3730691059133269, 3.6766286566898496, 1.5355856127560956],\n",
       "    [1.4692258940866731, 8.060438656689856, 5.893755612756097],\n",
       "    [4.21536410591333, 0.7071813433101474, 2.822584387243906],\n",
       "    [4.31152089408667, 5.090991343310144, 7.180754387243901],\n",
       "    [1.3880758022544155, 6.7322367278750646, -1.593130478708728],\n",
       "    [4.2303708022544155, 6.377563272124935, 3.233270478708726],\n",
       "    [4.2965141977455845, 2.0353832721249363, 10.309470478708725],\n",
       "    [1.4542191977455834, 2.3900567278750624, 5.483069521291274],\n",
       "    [5.133521826159861, 2.6830702231173453, 2.244455354753734],\n",
       "    [5.5187464448764745, 3.241409018730453, 6.341482709435464],\n",
       "    [0.5510681738401377, 6.084549776882653, 6.471884645246263],\n",
       "    [3.393363173840138, 7.066880223117346, 6.602625354753736],\n",
       "    [3.1197380569290463, 5.0841685272384085, 2.1243454645144886],\n",
       "    [0.2774430569290471, 8.02563147276159, -0.4842054645144881],\n",
       "    [2.564851943070951, 3.683451472761585, 6.591994535485509],\n",
       "    [5.407146943070954, 0.7419885272384144, 9.20054546451449],\n",
       "    [2.676451444876475, 1.1840309812695446, 9.451057290564535],\n",
       "    [2.291226826159864, 1.7007397768826562, 2.1137146452462647],\n",
       "    [3.1239829217704527, 3.240610552496622, -0.05166980860732656],\n",
       "    [1.479621771982323, 3.690783884365221, 3.9333820288284054],\n",
       "    [0.28168792177045315, 1.1431994475033809, 4.409839808607327],\n",
       "    [2.560607078229547, 5.527009447503381, 8.768009808607315],\n",
       "    [5.402902078229547, 7.624420552496618, 4.306500191392683],\n",
       "    [3.175764831906454, 1.6163406035239376, 4.714834525778798],\n",
       "    [0.33346983190645474, 2.7674693964760597, -0.3566645257787997],\n",
       "    [2.5088251680935447, 7.151279396476061, 4.0015054742212],\n",
       "    [0.16584355512352564, 5.526210981269541, 2.374857290564536],\n",
       "    [5.351120168093546, 6.000150603523939, 9.0730045257788],\n",
       "    [4.095530356747717, 7.746076746728612, 1.7523438913553746],\n",
       "    [4.431354643252283, 3.4038967467286083, 8.828543891355377],\n",
       "    [1.5890596432522837, 1.0215432532713895, 6.963996108644623],\n",
       "    [1.3626732280176765, 8.07459388436522, 8.291552028828404],\n",
       "    [4.204968228017675, 5.076836115634779, 4.782957971171594],\n",
       "    [4.321916771982325, 0.6930261156347792, 0.4247879711715929],\n",
       "    [1.2532353567477175, 5.363723253271388, -0.1122038913553796],\n",
       "    [3.008138555123526, 7.583589018730458, -0.7347172905645352]],\n",
       "   'elements': ['Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.68459, 9.139507, 11.434446],\n",
       "   'angles': [107.0925, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.79628,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '74961',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97342.xml target='_blank' >JVASP-97342</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.382,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-18506',\n",
       "  'search': '-F-Sm-Zr'},\n",
       " {'jid': 'JVASP-90539',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'RbFeSe2',\n",
       "  'formation_energy_peratom': -0.70817,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0013915565611836, 0.0, -5.640590478458825],\n",
       "    [-3.359752658141259, -5.931998184840164, 1.4182116734755865],\n",
       "    [-3.359752658141259, 5.931998184840164, 1.4182116734755865]],\n",
       "   'coords': [[-3.3594025000000003, 4.27819945083886, 0.008062500000000063],\n",
       "    [-3.3587075000000004, -4.27819945083886, -2.812232500000001],\n",
       "    [-3.3594025, -0.014529237198939211, 0.008062499999999898],\n",
       "    [-3.3587075, 0.014529237198939211, -2.8122325000000004],\n",
       "    [-2.0699136982083073, 1.3262036211732933, -1.3999553765695165],\n",
       "    [-4.648891301791692, 1.326203621173292, 1.4160803765695167],\n",
       "    [-4.6481963017916925, -1.3262036211732926, -1.4042146234304849],\n",
       "    [-2.0692186982083074, -1.326203621173293, -4.220250376569516]],\n",
       "   'elements': ['Rb', 'Rb', 'Fe', 'Fe', 'Se', 'Se', 'Se', 'Se'],\n",
       "   'abc': [5.64059, 6.963323, 6.963323],\n",
       "   'angles': [116.8361, 101.7585, 101.7585],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 5.373,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -2.46544,\n",
       "  'epsx': 32.6236,\n",
       "  'epsy': 25.9603,\n",
       "  'epsz': 48.8091,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 4.83,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0001,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90539.xml target='_blank' >JVASP-90539</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.42,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-917532',\n",
       "  'search': '-Fe-Rb-Se'},\n",
       " {'jid': 'JVASP-91612',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'CuO',\n",
       "  'formation_energy_peratom': -0.07263,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.9145791785367144,\n",
       "     3.032317783487094,\n",
       "     -1.001931861937636],\n",
       "    [0.0892508334270958, 0.2959151845967239, 6.484047260233104],\n",
       "    [6.465846696187076, -0.2960861816474954, -0.5009659780768334]],\n",
       "   'coords': [[4.144268061258656, 2.8735500484723566, 4.219161593441205],\n",
       "    [3.782701938741342, 1.674759951527643, 0.26102340655879486],\n",
       "    [1.9759853609630267, 2.873607484399701, 2.24009415402811],\n",
       "    [5.950984639036975, 1.6747025156002981, 2.240090845971892],\n",
       "    [5.74127340974971, 2.274147639575377, 3.8628458240533936],\n",
       "    [1.5675861092971326, 0.22480149696121987, 4.864781550756104],\n",
       "    [5.444800224477326, 1.2911763475512705, 0.6173374656229591],\n",
       "    [2.1857002564758266, 2.274174515912132, 0.6173351595675434]],\n",
       "   'elements': ['Cu', 'Cu', 'Cu', 'Cu', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [3.32194, 6.491413, 6.491984],\n",
       "   'angles': [93.7536, 75.1761, 104.8252],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[19.5, 29.8, 11.0, 0.0, 0.0, 0.0],\n",
       "   [29.8, 19.5, 11.0, 0.0, 0.0, 0.0],\n",
       "   [11.0, 11.0, 14.7, -0.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 16.3, -0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, -0.0, -7.5, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -0.0, -7.5]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1000,\n",
       "  'optb88vdw_total_energy': -1.39506,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6594,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91612.xml target='_blank' >JVASP-91612</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.039,\n",
       "  'poisson': 1.1,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 17.48,\n",
       "  'shear_modulus_gv': 0.39,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-704346',\n",
       "  'search': '-Cu-O'},\n",
       " {'jid': 'JVASP-91750',\n",
       "  'spg_number': '71',\n",
       "  'spg_symbol': 'Immm',\n",
       "  'formula': 'RbFeS2',\n",
       "  'formation_energy_peratom': -0.88458,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.1e-15, -1.33268418e-08, 5.139431724813999],\n",
       "    [6.739853039874385, 1.75584869e-08, 1.5e-15],\n",
       "    [-3.3699269938779675, 5.627916238065779, -2.569715397366835]],\n",
       "   'coords': [[-6.68011021186056e-06,\n",
       "     3.7259023679700536,\n",
       "     -5.879901443399329e-06],\n",
       "    [3.3699266801102086, 1.9020176320299464, 2.569715879901444],\n",
       "    [1.4637000000946787e-17, -1.6475173008e-11, 3.856405060646996],\n",
       "    [-1.4637000000946787e-17, 1.6475173008e-11, 1.2830249393530042],\n",
       "    [-1.5298253206053127e-06, 1.7219277686217642, 2.5697134702066022],\n",
       "    [3.369921529825322, 3.905992231378235, -3.470206600068618e-06],\n",
       "    [1.710588384061657, -2.0882397160000002e-11, -2.384189999995902e-16],\n",
       "    [5.029261615938344, 2.0882397160000002e-11, 2.384189999995902e-16]],\n",
       "   'elements': ['Rb', 'Rb', 'Fe', 'Fe', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [5.13943, 6.73985, 7.045096],\n",
       "   'angles': [118.5768, 111.3924, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 5.84,\n",
       "  'magmom_oszicar': 1.888,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[102.4, 10.2, 20.3, -0.0, -0.0, 0.0],\n",
       "   [10.2, 58.1, 7.4, 0.0, -0.0, -0.0],\n",
       "   [20.3, 7.4, 30.7, -0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 6.5, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 0.1, -0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, -0.0, 14.2]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -2.96766,\n",
       "  'epsx': 26.7439,\n",
       "  'epsy': 21.7626,\n",
       "  'epsz': 51.5443,\n",
       "  'mepsx': 73.9249,\n",
       "  'mepsy': 44.2484,\n",
       "  'mepsz': 106.0306,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.626,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91750.xml target='_blank' >JVASP-91750</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '71',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.5,\n",
       "  'poisson': 0.37,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 29.67,\n",
       "  'shear_modulus_gv': 14.38,\n",
       "  'mbj_bandgap': 0.08,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078517',\n",
       "  'search': '-Fe-Rb-S'},\n",
       " {'jid': 'JVASP-91993',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'PaNi3',\n",
       "  'formation_energy_peratom': -0.46071,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.346155971028836, -0.0, 0.0],\n",
       "    [-2.673077985514418, 4.629907287916932, -0.0],\n",
       "    [-0.0, 0.0, 4.749270908405677]],\n",
       "   'coords': [[-2.6730799742579354e-06, 3.086608209969985, 3.5619525000000003],\n",
       "    [2.67308, 1.5432971601199934, 1.1873127507300119],\n",
       "    [-2.6730800121984084e-06, 1.4719390830498842, 1.1873127507300119],\n",
       "    [1.3983445951788265, 3.8939381435200473, 1.1873127507300119],\n",
       "    [-1.3983445951788274, 3.8939381435200473, 1.1873127507300119],\n",
       "    [2.673080000000001, 3.1579662870400935, 3.5619525000000003],\n",
       "    [1.2747354048211923, 0.735962596659943, 3.5619525000000003],\n",
       "    [4.071413902858797, 0.735962596659943, 3.5619525000000003]],\n",
       "   'elements': ['Pa', 'Pa', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'],\n",
       "   'abc': [5.34616, 5.34616, 4.74927],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[257.2, 135.2, 119.9, 0.0, -0.0, -0.0],\n",
       "   [135.2, 257.2, 119.9, -0.0, -0.0, 0.0],\n",
       "   [119.9, 119.9, 232.3, 0.0, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 61.0, 0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 33.4, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 0.0, 33.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -3.08818,\n",
       "  'epsx': 51.189,\n",
       "  'epsy': 51.189,\n",
       "  'epsz': 39.4793,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91993.xml target='_blank' >JVASP-91993</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 11.502,\n",
       "  'poisson': 0.37,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 166.3,\n",
       "  'shear_modulus_gv': 50.34,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-862852',\n",
       "  'search': '-Ni-Pa'},\n",
       " {'jid': 'JVASP-64544',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ZnTe',\n",
       "  'formation_energy_peratom': 0.07427,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-3e-16, 5.043025023196172, 5.043025023196172],\n",
       "    [5.043025023196172, 3e-16, 5.043025023196172],\n",
       "    [5.043025023196169, 5.043025023196172, 9e-16]],\n",
       "   'coords': [[6.291848026542601, 3.794206930427376, 3.794206930427376],\n",
       "    [6.291848026542601, 6.291848026542601, 6.291848026542601],\n",
       "    [3.794206930427376, 6.291848026542601, 3.7942069304273764],\n",
       "    [3.7942069304273764, 3.7942069304273764, 6.291848026542601],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.521515, 2.521515, 2.521515]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Zn', 'Te'],\n",
       "   'abc': [7.131921, 7.131921, 7.131921],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.43869,\n",
       "  'epsx': 141.1417,\n",
       "  'epsy': 141.1417,\n",
       "  'epsz': 141.1417,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8123,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64544.xml target='_blank' >JVASP-64544</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.805,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64544.zip,https://ndownloader.figshare.com/files/24862532',\n",
       "   'OPT-Bandst,JVASP-64544.zip,https://ndownloader.figshare.com/files/23974172',\n",
       "   'TBMBJ,JVASP-64544.zip,https://ndownloader.figshare.com/files/23686526',\n",
       "   'DFT-SCF,JVASP-64544.zip,https://ndownloader.figshare.com/files/23474078'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-932ae9c0f36ef16f',\n",
       "  'search': '-Ba-Te-Zn'},\n",
       " {'jid': 'JVASP-64803',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CoCl',\n",
       "  'formation_energy_peratom': 0.57399,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.92984676002062, 4.92984676002062],\n",
       "    [4.92984676002062, -0.0, 4.92984676002062],\n",
       "    [4.92984676002062, 4.92984676002062, -0.0]],\n",
       "   'coords': [[6.165217495243846, 3.694482504756192, 3.694482504756192],\n",
       "    [6.165217495243846, 6.165217495243846, 6.165217495243846],\n",
       "    [3.694482504756192, 6.165217495243846, 3.6944825047561927],\n",
       "    [3.6944825047561927, 3.6944825047561927, 6.165217495243846],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.464925, 2.464925, 2.464925]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Co', 'Cl'],\n",
       "   'abc': [6.971861, 6.971861, 6.971861],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.03981,\n",
       "  'epsx': 122.5143,\n",
       "  'epsy': 122.5143,\n",
       "  'epsz': 122.5143,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.2499,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64803.xml target='_blank' >JVASP-64803</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.461,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64803.zip,https://ndownloader.figshare.com/files/24863399',\n",
       "   'OPT-Bandst,JVASP-64803.zip,https://ndownloader.figshare.com/files/23975159',\n",
       "   'DFT-SCF,JVASP-64803.zip,https://ndownloader.figshare.com/files/23488832'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-e5b38018c9f50e0f',\n",
       "  'search': '-Ba-Cl-Co'},\n",
       " {'jid': 'JVASP-64203',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MgPd',\n",
       "  'formation_energy_peratom': 0.49626,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.991669633599433, 4.991669633599433],\n",
       "    [4.991669633599433, 0.0, 4.991669633599433],\n",
       "    [4.991669633599433, 4.991669633599433, -0.0]],\n",
       "   'coords': [[6.248812546385553, 3.734522461944462, 3.734522461944462],\n",
       "    [6.248812546385553, 6.248812546385553, 6.248812546385553],\n",
       "    [3.734522461944462, 6.248812546385553, 3.734522461944462],\n",
       "    [3.734522461944462, 3.734522461944462, 6.248812546385553],\n",
       "    [2.495835, 2.495835, 2.495835],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'Pd'],\n",
       "   'abc': [7.059287, 7.059287, 7.059287],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.5324,\n",
       "  'epsx': 177.5108,\n",
       "  'epsy': 177.5108,\n",
       "  'epsz': 177.5108,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7815,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64203.xml target='_blank' >JVASP-64203</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.54,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64203.zip,https://ndownloader.figshare.com/files/24861458',\n",
       "   'OPT-Bandst,JVASP-64203.zip,https://ndownloader.figshare.com/files/23977925',\n",
       "   'DFT-SCF,JVASP-64203.zip,https://ndownloader.figshare.com/files/23472887'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-1290ca258de8162a',\n",
       "  'search': '-Ba-Mg-Pd'},\n",
       " {'jid': 'JVASP-64878',\n",
       "  'spg_number': '119',\n",
       "  'spg_symbol': 'I-4m2',\n",
       "  'formula': 'ZrBe2Cr',\n",
       "  'formation_energy_peratom': 0.30164,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.8099291664016663,\n",
       "     1.8099291664016663,\n",
       "     4.018865645828562],\n",
       "    [1.8099291664016663, -1.8099291664016663, 4.018865645828562],\n",
       "    [1.8099291664016663, 1.8099291664016663, -4.018865645828562]],\n",
       "   'coords': [[-1.1102230246251565e-16, 1.80993, 2.009435],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.80993, 0.0, 2.009435],\n",
       "    [0.0, 0.0, 4.01887]],\n",
       "   'elements': ['Zr', 'Be', 'Be', 'Cr'],\n",
       "   'abc': [4.764767, 4.764767, 4.764767],\n",
       "   'angles': [135.3504, 135.3504, 64.9863],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[107.6, 137.2, 87.3, 0.0, -0.0, 0.0],\n",
       "   [137.2, 107.6, 87.3, 0.0, 0.0, -0.0],\n",
       "   [87.3, 87.3, 179.5, 0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 115.8, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 4.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 0.0, 4.0]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.9506,\n",
       "  'epsx': 106.9943,\n",
       "  'epsy': 106.9943,\n",
       "  'epsz': 149.759,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-228.61,\n",
       "   -190.45,\n",
       "   -0.19,\n",
       "   -0.19,\n",
       "   -0.04,\n",
       "   72.63,\n",
       "   124.54,\n",
       "   161.55,\n",
       "   202.82,\n",
       "   206.16,\n",
       "   206.74,\n",
       "   353.96,\n",
       "   358.84,\n",
       "   374.09,\n",
       "   387.78,\n",
       "   503.3,\n",
       "   505.7],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 30.523,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.4646,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Zr',\n",
       "    'c',\n",
       "    '-5.96',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-5.96',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '11.92'],\n",
       "   ['Be',\n",
       "    'a',\n",
       "    '-1.071',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-1.071',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '2.142'],\n",
       "   ['Be',\n",
       "    'd',\n",
       "    '-1.133',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-1.133',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '2.267'],\n",
       "   ['Cr',\n",
       "    'b',\n",
       "    '15.261',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '15.261',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-30.523']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64878.xml target='_blank' >JVASP-64878</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '119',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.084,\n",
       "  'poisson': 0.41,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64878.zip,https://ndownloader.figshare.com/files/23078720',\n",
       "   'OPT-LOPTICS,JVASP-64878.zip,https://ndownloader.figshare.com/files/24863705',\n",
       "   'OPT-Bandst,JVASP-64878.zip,https://ndownloader.figshare.com/files/23975411',\n",
       "   'DFT-SCF,JVASP-64878.zip,https://ndownloader.figshare.com/files/23489108'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 113.14,\n",
       "  'shear_modulus_gv': 30.29,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-07fa6136ca0c0dc9',\n",
       "  'search': '-Be-Cr-Zr'},\n",
       " {'jid': 'JVASP-3657',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Rb2PtCl6',\n",
       "  'formation_energy_peratom': -1.32195,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.716,\n",
       "  'atoms': {'lattice_mat': [[6.049393206604213,\n",
       "     -6.3139937e-09,\n",
       "     3.4926190984324625],\n",
       "    [2.016464396248514, 5.703422786855683, 3.4926190984324617],\n",
       "    [-1.78586678e-08, -1.26279855e-08, 6.985237258654245]],\n",
       "   'coords': [[2.0164625, 1.425855, 3.49262],\n",
       "    [6.0493875, 4.277565, 10.47786],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.9769152520026254, 4.345132181046819, 8.814302624953577],\n",
       "    [2.9769152520585718, 4.345132181086378, 5.156177375046422],\n",
       "    [5.088934747941429, 1.3582878189136216, 8.814302624953578],\n",
       "    [5.088934747997373, 1.358287818953181, 5.156177375046423],\n",
       "    [6.144941877470968, 4.345132181066599, 6.98523999995155],\n",
       "    [1.9209081225290314, 1.358287818933401, 6.985240000048451]],\n",
       "   'elements': ['Rb', 'Rb', 'Pt', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],\n",
       "   'abc': [6.985235, 6.985235, 6.98524],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 17.84,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[29.0, 14.2, 14.2, 0.0, 0.0, 0.0],\n",
       "   [14.2, 29.0, 14.2, 0.0, 0.0, 0.0],\n",
       "   [14.2, 14.2, 29.0, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 12.8, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 12.8, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 12.8]],\n",
       "  'effective_masses_300K': {'p': [2.75, 2.75, 2.75], 'n': [0.79, 0.79, 0.79]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -1.52153,\n",
       "  'epsx': 4.3676,\n",
       "  'epsy': 4.3676,\n",
       "  'epsz': 4.3676,\n",
       "  'mepsx': 3.8991,\n",
       "  'mepsy': 3.8975,\n",
       "  'mepsz': 3.9044,\n",
       "  'modes': [-0.1,\n",
       "   -0.1,\n",
       "   55.33,\n",
       "   63.86,\n",
       "   71.94,\n",
       "   144.47,\n",
       "   164.37,\n",
       "   178.27,\n",
       "   297.47,\n",
       "   317.52,\n",
       "   327.48],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.79,\n",
       "  'avg_hole_mass': 2.75,\n",
       "  'icsd': '26708,29028',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 5.65172168,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.45282542,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 2.19889626,\n",
       "  'max_ir_mode': 0.43,\n",
       "  'min_ir_mode': 0.01,\n",
       "  'n-Seebeck': -250.31000000000003,\n",
       "  'p-Seebeck': 414.53,\n",
       "  'n-powerfact': 2055.19,\n",
       "  'p-powerfact': 1524.7933333333333,\n",
       "  'ncond': 32800.87333333334,\n",
       "  'pcond': 8873.433333333334,\n",
       "  'nkappa': 156219793333333.38,\n",
       "  'pkappa': 96415854666666.7,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-3657.xml target='_blank' >JVASP-3657</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.988,\n",
       "  'poisson': 0.27,\n",
       "  'raw_files': ['FD-ELAST,JVASP-3657.zip,https://ndownloader.figshare.com/files/22977779',\n",
       "   'DFPT,JVASP-3657.zip,https://ndownloader.figshare.com/files/22943744',\n",
       "   'OPT-LOPTICS,JVASP-3657.zip,https://ndownloader.figshare.com/files/24040901',\n",
       "   'OPT-Bandst,JVASP-3657.zip,https://ndownloader.figshare.com/files/23714810',\n",
       "   'TBMBJ,JVASP-3657.zip,https://ndownloader.figshare.com/files/23571875',\n",
       "   'DFT-SCF,JVASP-3657.zip,https://ndownloader.figshare.com/files/23154140'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 19.13,\n",
       "  'shear_modulus_gv': 10.64,\n",
       "  'mbj_bandgap': 2.241,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-23350',\n",
       "  'search': '-Cl-Pt-Rb'},\n",
       " {'jid': 'JVASP-65073',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'ZrBePb4',\n",
       "  'formation_energy_peratom': 0.79236,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.427778279517292, 4.427778279517292],\n",
       "    [4.427778279517287, -0.0, 4.427778279517292],\n",
       "    [4.427778279517288, 4.427778279517292, 0.0]],\n",
       "   'coords': [[2.21389, 2.21389, 2.21389],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [5.531115693411942, 3.3244398788080067, 3.3244398788080067],\n",
       "    [5.531115693411942, 5.531115693411942, 5.531115693411942],\n",
       "    [3.3244398788080067, 5.531115693411942, 3.3244398788080067],\n",
       "    [3.3244398788080067, 3.3244398788080067, 5.531115693411942]],\n",
       "   'elements': ['Zr', 'Be', 'Pb', 'Pb', 'Pb', 'Pb'],\n",
       "   'abc': [6.261827, 6.261827, 6.261827],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.28,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -0.79296,\n",
       "  'epsx': 297.0111,\n",
       "  'epsy': 297.0111,\n",
       "  'epsz': 297.0111,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.168,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8997,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65073.xml target='_blank' >JVASP-65073</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.886,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65073.zip,https://ndownloader.figshare.com/files/24890924',\n",
       "   'OPT-Bandst,JVASP-65073.zip,https://ndownloader.figshare.com/files/23976803',\n",
       "   'DFT-SCF,JVASP-65073.zip,https://ndownloader.figshare.com/files/23489882'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-31852e526eaf79ba',\n",
       "  'search': '-Be-Pb-Zr'},\n",
       " {'jid': 'JVASP-98620',\n",
       "  'spg_number': '19',\n",
       "  'spg_symbol': 'P2_12_12_1',\n",
       "  'formula': 'BaH2C2O4',\n",
       "  'formation_energy_peratom': -1.55337,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.677,\n",
       "  'atoms': {'lattice_mat': [[8.86084631219039, 0.0, 0.0],\n",
       "    [0.0, 7.638981732531317, 0.0],\n",
       "    [0.0, 0.0, 6.832715382073754]],\n",
       "   'coords': [[8.075799347117018, 4.111723726073998, 2.239119409332766],\n",
       "    [5.21547565288298, 3.527256273925998, 5.655479409332759],\n",
       "    [3.6453743471170164, 7.346746273926002, 4.593600590667241],\n",
       "    [0.7850506528829834, 0.2922337260740031, 1.1772405906672374],\n",
       "    [3.9582168629927583, 5.341371212113933, 1.7134869536284132],\n",
       "    [0.4722081370072408, 2.29760878788607, 5.129846953628418],\n",
       "    [8.388641862992763, 6.117098787886067, 5.1192330463715825],\n",
       "    [4.9026331370072365, 1.521881212113931, 1.7028730463715847],\n",
       "    [6.541788212971498, 0.3482917621714005, 6.738982372075564],\n",
       "    [6.749486787028501, 7.2906882378286015, 3.3226223720755717],\n",
       "    [2.1113632129714985, 3.471198237828599, 0.09373762792442984],\n",
       "    [2.3190617870284975, 4.167781762171399, 3.5100976279244365],\n",
       "    [2.3464705501791716, 3.060977244237455, 3.3896077876960136],\n",
       "    [2.0839544498208276, 4.578002755762544, -0.026752212303986053],\n",
       "    [6.5143794498208205, 6.880467244237456, 0.026752212303986053],\n",
       "    [6.776895550179178, 0.7585127557625466, 3.443112212303984],\n",
       "    [0.3630376907731718, 6.657173419103798, 4.631273330963872],\n",
       "    [8.497812309226829, 2.8376834191037954, 5.617806669036129],\n",
       "    [4.79346269077317, 4.801296580896202, 2.2014466690361316],\n",
       "    [4.0673873092268265, 0.9818065808962056, 1.2149133309638684],\n",
       "    [7.622006303282782, 1.392830341656848, 2.7495991046970722],\n",
       "    [5.669268696717217, 6.246149658343149, 6.165959104697079],\n",
       "    [1.5105679705218225, 2.555091589254378, 2.576726951221698],\n",
       "    [2.91985702947818, 5.083888410745622, 5.9930869512216995],\n",
       "    [5.940992970521823, 1.2643984107456265, 4.255993048778301],\n",
       "    [7.350282029478175, 6.374581589254378, 0.8396330487783022],\n",
       "    [3.4912766403718276, 0.05875450696117969, 1.86687010041198],\n",
       "    [7.921701640371835, 3.7607354930388204, 4.965849899588022],\n",
       "    [5.369573359628164, 3.8782445069611766, 1.5494898995880166],\n",
       "    [3.7369007305147517, 1.3506652589628658, 0.038977234864960845],\n",
       "    [0.6935242694852461, 6.288314741037129, 3.455337234864963],\n",
       "    [8.167325730514753, 2.468824741037135, 6.793742765135037],\n",
       "    [5.123949269485246, 5.170155258962871, 3.377382765135038],\n",
       "    [1.2388436967172158, 5.212320341656851, 0.6667608953029254],\n",
       "    [0.9391483596281701, 7.5802254930388235, 5.283230100411978],\n",
       "    [3.191581303282782, 2.4266596583431506, 4.083120895302921]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [8.86085, 7.63898, 6.83272],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.48732,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '151335',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0961,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98620.xml target='_blank' >JVASP-98620</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '19',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.265,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-690851',\n",
       "  'search': '-Ba-C-H-O'},\n",
       " {'jid': 'JVASP-15389',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'TmSi2Ni2',\n",
       "  'formation_energy_peratom': -0.80842,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.691395489914076,\n",
       "     5.930887e-10,\n",
       "     -1.4058046339715977],\n",
       "    [-0.5353763850895364, 3.652365273086348, -1.405804632737251],\n",
       "    [-0.0154457748221067, -0.0178741312378108, 5.508822234699782]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.9711982960639094, 2.281212834843108, -0.3733480533422136],\n",
       "    [1.1693717039360914, 1.3532871651568916, 3.070568053342214],\n",
       "    [0.51359, 2.7303425, 1.34861],\n",
       "    [2.6269799999999996, 0.9041575, 1.34861]],\n",
       "   'elements': ['Tm', 'Si', 'Si', 'Ni', 'Ni'],\n",
       "   'abc': [3.950026, 3.950027, 5.508871],\n",
       "   'angles': [111.0089, 111.009, 90.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.077,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -3.3873,\n",
       "  'epsx': 79.5415,\n",
       "  'epsy': 80.995,\n",
       "  'epsz': 104.7964,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 17.138,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '646630,76719',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -13.496666666666664,\n",
       "  'p-Seebeck': -13.643333333333333,\n",
       "  'n-powerfact': 1609.3999999999999,\n",
       "  'p-powerfact': 1650.8566666666668,\n",
       "  'ncond': 5186802.466666667,\n",
       "  'pcond': 5157832.966666667,\n",
       "  'nkappa': 7479458466666672.0,\n",
       "  'pkappa': 7455790166666664.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Tm',\n",
       "    'a',\n",
       "    '5.998',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '5.998',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-11.996'],\n",
       "   ['Si',\n",
       "    'e',\n",
       "    '-8.569',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-8.569',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '17.138'],\n",
       "   ['Ni',\n",
       "    'd',\n",
       "    '-0.847',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.847',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '1.694']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15389.xml target='_blank' >JVASP-15389</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 7.676,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-15389.zip,https://ndownloader.figshare.com/files/24249641',\n",
       "   'OPT-Bandst,JVASP-15389.zip,https://ndownloader.figshare.com/files/23811119'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-4469',\n",
       "  'search': '-Ni-Si-Tm'},\n",
       " {'jid': 'JVASP-89977',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'HfReSi',\n",
       "  'formation_energy_peratom': -0.72548,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -3.404801198085575],\n",
       "    [-3.490207002903012, -6.045217177577119, 0.0],\n",
       "    [-3.4902007487829145, 6.045212282208822, 0.0]],\n",
       "   'coords': [[-2.083141315538947, -3.608105971710226, -1.7024],\n",
       "    [-2.814035207516676, 7.350515565644906e-05, -1.7024],\n",
       "    [-5.573327263304408, -2.436996245551402, -1.7024],\n",
       "    [-0.8958661947597496, -1.551685496828551, 0.0],\n",
       "    [-5.188571066927485, 6.0877229059815833e-05, 0.0],\n",
       "    [-4.386069024594666, -4.493408422497418, 0.0],\n",
       "    [-3.490166380527552, 2.0151448685045996, 0.0],\n",
       "    [-3.4901574182752326, -2.015005563677262, 0.0],\n",
       "    [3.2892444702524516e-05, 5.6971375524342396e-05, -1.7024]],\n",
       "   'elements': ['Hf', 'Hf', 'Hf', 'Re', 'Re', 'Re', 'Si', 'Si', 'Si'],\n",
       "   'abc': [3.4048, 6.980419, 6.980405],\n",
       "   'angles': [120.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -7.62763,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89977.xml target='_blank' >JVASP-89977</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 13.619,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079831',\n",
       "  'search': '-Hf-Re-Si'},\n",
       " {'jid': 'JVASP-97998',\n",
       "  'spg_number': '29',\n",
       "  'spg_symbol': 'Pca2_1',\n",
       "  'formula': 'KPSe6',\n",
       "  'formation_energy_peratom': -0.34932,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.582,\n",
       "  'atoms': {'lattice_mat': [[6.789449561549951, 0.0, 0.0],\n",
       "    [0.0, 11.189077936608971, 0.0],\n",
       "    [0.0, 0.0, 11.75067948069449]],\n",
       "   'coords': [[5.580253560063789, 3.955842455616387, 10.204351084715364],\n",
       "    [1.2091964399362123, 9.550382455616383, 1.5463289152846273],\n",
       "    [1.2091964399362123, 3.955842455616387, 4.32901108471537],\n",
       "    [5.580253560063789, 9.550382455616383, 7.421668915284635],\n",
       "    [1.5792962923533762, 7.359127412551304, 9.672083735088515],\n",
       "    [5.210153707646626, 1.764587412551303, 2.0785962649114844],\n",
       "    [5.210153707646626, 7.359127412551304, 3.7967437350885147],\n",
       "    [1.5792962923533762, 1.764587412551303, 7.953936264911483],\n",
       "    [1.7701582980367976, 1.5337162190683336, 10.224095637183513],\n",
       "    [1.7701582980367976, 7.128256219068334, 7.401924362816486],\n",
       "    [5.019291701963204, 1.5337162190683336, 4.348755637183507],\n",
       "    [4.971779422178514, 6.0786466364783704, 7.0446618178583025],\n",
       "    [2.286321893008711, 5.349245605695101, 10.664889615474824],\n",
       "    [1.8176705778214843, 6.0786466364783704, 1.1693218178583025],\n",
       "    [4.971779422178514, 0.48410663647837154, 10.581358182141695],\n",
       "    [5.019291701963204, 7.128256219068334, 1.5265843628164937],\n",
       "    [4.503128106991282, 10.9437856056951, 1.0857903845251795],\n",
       "    [1.8176705778214843, 0.48410663647837154, 4.706018182141695],\n",
       "    [3.7991137438331872, 8.997220367446063, 4.250561018698636],\n",
       "    [6.366168754796455, 10.688608025349108, 4.422390934839988],\n",
       "    [2.9903362561668123, 8.997220367446063, 10.125901018698633],\n",
       "    [3.7991137438331872, 3.4026803674460613, 1.6247789813013653],\n",
       "    [4.503128106991282, 5.349245605695101, 4.789549615474821],\n",
       "    [0.42328124520354404, 5.0940680253491175, 7.328289065160003],\n",
       "    [0.42328124520354404, 10.688608025349108, 10.297730934839997],\n",
       "    [6.366168754796455, 5.0940680253491175, 1.4529490651600105],\n",
       "    [6.220196691188545, 2.088601948377026, 7.480690007505749],\n",
       "    [0.5692533088114543, 7.683141948377023, 4.2699899924942555],\n",
       "    [0.5692533088114543, 2.088601948377026, 1.6053500075057452],\n",
       "    [6.220196691188545, 7.683141948377023, 10.145329992494249],\n",
       "    [2.990336256166812, 3.4026803674460613, 7.500118981301366],\n",
       "    [2.286321893008711, 10.9437856056951, 6.961130384525176]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se'],\n",
       "   'abc': [6.78945, 11.18908, 11.75068],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.07899,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '170333',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97998.xml target='_blank' >JVASP-97998</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '29',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.047,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 32,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-18625',\n",
       "  'search': '-K-P-Se'},\n",
       " {'jid': 'JVASP-91944',\n",
       "  'spg_number': '215',\n",
       "  'spg_symbol': 'P-43m',\n",
       "  'formula': 'CaZn3Se4',\n",
       "  'formation_energy_peratom': -0.93468,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.372,\n",
       "  'atoms': {'lattice_mat': [[5.9325527276847305, -0.0, -0.0],\n",
       "    [0.0, 5.9325527276847305, 0.0],\n",
       "    [-0.0, 0.0, 5.9325527276847305]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 2.966275, 2.966275],\n",
       "    [2.966275, 2.966275, 0.0],\n",
       "    [2.966275, 0.0, 2.966275],\n",
       "    [4.339782057123167, 4.339782057123167, 1.5927679428768329],\n",
       "    [4.339782057123167, 1.5927679428768329, 4.339782057123167],\n",
       "    [1.5927679428768329, 4.339782057123167, 4.339782057123167],\n",
       "    [1.5927679428768329, 1.5927679428768329, 1.5927679428768329]],\n",
       "   'elements': ['Ca', 'Zn', 'Zn', 'Zn', 'Se', 'Se', 'Se', 'Se'],\n",
       "   'abc': [5.93255, 5.93255, 5.93255],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[62.9, 44.2, 44.2, -0.0, -0.0, 0.0],\n",
       "   [44.2, 62.9, 44.2, -0.0, -0.0, -0.0],\n",
       "   [44.2, 44.2, 62.9, 0.0, -0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 13.6, -0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 13.6, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, -0.0, 13.6]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -1.00017,\n",
       "  'epsx': 6.9156,\n",
       "  'epsy': 6.9156,\n",
       "  'epsz': 6.9156,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1478,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91944.xml target='_blank' >JVASP-91944</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '215',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.391,\n",
       "  'poisson': 0.39,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 50.43,\n",
       "  'shear_modulus_gv': 11.9,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1084796',\n",
       "  'search': '-Ca-Se-Zn'},\n",
       " {'jid': 'JVASP-90631',\n",
       "  'spg_number': '51',\n",
       "  'spg_symbol': 'Pmma',\n",
       "  'formula': 'DyInCo2',\n",
       "  'formation_energy_peratom': -0.27705,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, -3.9845644690166466, 0.0],\n",
       "    [-5.01454152762548, 0.0, -0.0],\n",
       "    [-0.0, 0.0, -7.0986078076466]],\n",
       "   'coords': [[-3.760905, -1.99228, -1.9584567136981026],\n",
       "    [-1.253635, -1.99228, -5.140153286301901],\n",
       "    [-3.760905, 0.0, -4.597214049638405],\n",
       "    [-1.253635, 0.0, -2.501395950361594],\n",
       "    [-2.50727, 0.0, 0.0],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-3.760905, -1.99228, -6.4265556156566666],\n",
       "    [-1.253635, -1.99228, -0.6720543843433334]],\n",
       "   'elements': ['Dy', 'Dy', 'In', 'In', 'Co', 'Co', 'Co', 'Co'],\n",
       "   'abc': [3.98456, 5.01454, 7.09861],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.982,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -2.76907,\n",
       "  'epsx': 239.5308,\n",
       "  'epsy': 201.4437,\n",
       "  'epsz': 162.694,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 4.047000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0191,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90631.xml target='_blank' >JVASP-90631</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '51',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 9.253,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1095190',\n",
       "  'search': '-Co-Dy-In'},\n",
       " {'jid': 'JVASP-91852',\n",
       "  'spg_number': '141',\n",
       "  'spg_symbol': 'I4_1/amd',\n",
       "  'formula': 'ZrUN2',\n",
       "  'formation_energy_peratom': -1.74222,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.693534868426013, 0.0, -0.0],\n",
       "    [6.693534868426013, 5.797882549933939, 0.0009682173709553],\n",
       "    [3.3467674342130067, 3.86571069321411, 2.733376101161526]],\n",
       "   'coords': [[6.693462914020524, 0.0, 0.0],\n",
       "    [8.366979585979475, 2.89894, 0.000485],\n",
       "    [3.346701251356477, 0.0, 0.0],\n",
       "    [5.020211248643523, 2.89894, 0.000485],\n",
       "    [3.3468065578913655, 1.9547667548059982, 1.3821742887710418],\n",
       "    [13.387108194772487, 7.708817447314017, 1.3521757102589582],\n",
       "    [8.366869248578652, 4.809877447314016, 1.3516907102589582],\n",
       "    [11.713634305227512, 4.853712552685983, 1.3826592897410417]],\n",
       "   'elements': ['Zr', 'Zr', 'U', 'U', 'N', 'N', 'N', 'N'],\n",
       "   'abc': [6.69353, 8.855437, 5.797926],\n",
       "   'angles': [29.203, 54.7436, 40.8988],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.389,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[470.1, 110.6, 112.8, 0.0, -0.0, -0.0],\n",
       "   [110.6, 470.1, 112.8, 0.0, -0.0, 0.0],\n",
       "   [112.8, 112.8, 476.6, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 111.2, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 83.8, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, -0.0, 83.8]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 950,\n",
       "  'optb88vdw_total_energy': -8.59544,\n",
       "  'epsx': 154.9627,\n",
       "  'epsy': 179.5385,\n",
       "  'epsz': 158.9062,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.2879999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0059,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91852.xml target='_blank' >JVASP-91852</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '141',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 11.188,\n",
       "  'poisson': 0.28,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 232.13,\n",
       "  'shear_modulus_gv': 127.8,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-35739',\n",
       "  'search': '-N-U-Zr'},\n",
       " {'jid': 'JVASP-53082',\n",
       "  'spg_number': '5',\n",
       "  'spg_symbol': 'C2',\n",
       "  'formula': 'TlNO2',\n",
       "  'formation_energy_peratom': -0.45428,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.358,\n",
       "  'atoms': {'lattice_mat': [[3.461538107866796,\n",
       "     0.0005027464967309,\n",
       "     -0.0771139714113377],\n",
       "    [0.1875871844800555, 4.459414409406835, 0.0433844989531323],\n",
       "    [0.2877483838388277, 0.7556483580988173, 4.390191373612129]],\n",
       "   'coords': [[0.19250822150970703, 4.299029683524358, 0.23134999033986411],\n",
       "    [1.974558902067079, 2.364414574198626, 2.463857086632672],\n",
       "    [1.7177492541035329, 2.0152434004264315, 1.2698161150791938],\n",
       "    [2.2080966085196985, 3.6040571272905733, 2.6130422972683114]],\n",
       "   'elements': ['Tl', 'N', 'O', 'O'],\n",
       "   'abc': [3.462399, 4.463565, 4.464031],\n",
       "   'angles': [79.5496, 87.5604, 87.5961],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 19.09,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[36.8, 15.9, 14.8, -1.1, 2.6, -1.0],\n",
       "   [15.9, 45.0, 23.4, 0.7, 3.7, 3.6],\n",
       "   [14.8, 23.4, 42.7, 3.1, 2.1, -0.6],\n",
       "   [-1.1, 0.7, 3.1, 5.8, 1.9, -1.6],\n",
       "   [2.6, 3.7, 2.1, 1.9, 14.3, 1.2],\n",
       "   [-1.0, 3.6, -0.6, -1.6, 1.2, 6.1]],\n",
       "  'effective_masses_300K': {'p': [5.75, 10.98, 8.16], 'n': [2.03, 1.9, 1.59]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1200,\n",
       "  'optb88vdw_total_energy': -3.56006,\n",
       "  'epsx': 4.0428,\n",
       "  'epsy': 5.262,\n",
       "  'epsz': 5.2143,\n",
       "  'mepsx': 3.5257,\n",
       "  'mepsy': 3.9833,\n",
       "  'mepsz': 3.8913,\n",
       "  'modes': [-0.13,\n",
       "   -0.07,\n",
       "   -0.04,\n",
       "   33.08,\n",
       "   57.04,\n",
       "   84.47,\n",
       "   102.08,\n",
       "   159.4,\n",
       "   190.24,\n",
       "   800.8,\n",
       "   1196.94,\n",
       "   1274.58],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 155.312,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.51085,\n",
       "  'dfpt_piezo_max_dij': 27.681971070789004,\n",
       "  'dfpt_piezo_max_dielectric': 79.96833507000001,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 4.54976967,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 76.30317786,\n",
       "  'max_ir_mode': 1.41,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -299.18,\n",
       "  'p-Seebeck': 359.74666666666667,\n",
       "  'n-powerfact': 1599.7533333333333,\n",
       "  'p-powerfact': 2462.7233333333334,\n",
       "  'ncond': 17949.25333333333,\n",
       "  'pcond': 16895.320000000003,\n",
       "  'nkappa': 113141279000000.0,\n",
       "  'pkappa': 152459690000000.1,\n",
       "  'ehull': 0.1108,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'na',\n",
       "  'efg': [['Tl',\n",
       "    'b',\n",
       "    '-30.439',\n",
       "    '5.313',\n",
       "    '4.708',\n",
       "    '5.313',\n",
       "    '19.992',\n",
       "    '25.76',\n",
       "    '4.708',\n",
       "    '25.76',\n",
       "    '10.447'],\n",
       "   ['N',\n",
       "    'a',\n",
       "    '69.764',\n",
       "    '-4.612',\n",
       "    '-3.824',\n",
       "    '-4.612',\n",
       "    '-20.743',\n",
       "    '77.388',\n",
       "    '-3.824',\n",
       "    '77.388',\n",
       "    '-49.021'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '44.48',\n",
       "    '-21.501',\n",
       "    '27.922',\n",
       "    '-21.501',\n",
       "    '-155.312',\n",
       "    '95.987',\n",
       "    '27.922',\n",
       "    '95.987',\n",
       "    '110.831']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-53082.xml target='_blank' >JVASP-53082</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '5',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 6.138,\n",
       "  'poisson': 0.35,\n",
       "  'raw_files': ['FD-ELAST,JVASP-53082.zip,https://ndownloader.figshare.com/files/23076629',\n",
       "   'DFPT,JVASP-53082.zip,https://ndownloader.figshare.com/files/22956836',\n",
       "   'OPT-LOPTICS,JVASP-53082.zip,https://ndownloader.figshare.com/files/24838106',\n",
       "   'OPT-Bandst,JVASP-53082.zip,https://ndownloader.figshare.com/files/23968304',\n",
       "   'TBMBJ,JVASP-53082.zip,https://ndownloader.figshare.com/files/23666387',\n",
       "   'DFT-SCF,JVASP-53082.zip,https://ndownloader.figshare.com/files/23416724'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 25.86,\n",
       "  'shear_modulus_gv': 9.93,\n",
       "  'mbj_bandgap': 2.18,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-676400',\n",
       "  'search': '-N-O-Tl'},\n",
       " {'jid': 'JVASP-97390',\n",
       "  'spg_number': '59',\n",
       "  'spg_symbol': 'Pmmn',\n",
       "  'formula': 'SmGePt',\n",
       "  'formation_energy_peratom': -1.14194,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.4501202672910205, 0.0, 0.0],\n",
       "    [0.0, 7.659283349185065, 0.0],\n",
       "    [0.0, 0.0, 14.385406175354591]],\n",
       "   'coords': [[3.33759, 1.60880405427123, 14.357088737306187],\n",
       "    [1.11253, 6.050475945728767, 0.028321262693809645],\n",
       "    [3.33759, 1.60880405427123, 7.221026262693813],\n",
       "    [1.11253, 6.050475945728767, 7.164383737306192],\n",
       "    [3.33759, 2.2408625278873022, 3.5963525],\n",
       "    [1.11253, 5.4184174721127, 10.7890575],\n",
       "    [3.33759, 2.263159515192958, 10.7890575],\n",
       "    [1.11253, 5.396120484807043, 3.5963525],\n",
       "    [1.11253, 0.6811759381487005, 9.415514536124334],\n",
       "    [3.33759, 6.9781040618512975, 4.969895463875661],\n",
       "    [1.11253, 3.1408728756362585, 5.725419990767552],\n",
       "    [3.33759, 4.518407124363741, 8.659990009232452],\n",
       "    [1.11253, 3.1408728756362585, 1.4672850092324492],\n",
       "    [3.33759, 4.518407124363741, 12.918124990767549],\n",
       "    [1.11253, 0.6811759381487005, 12.162600463875666],\n",
       "    [3.33759, 6.9781040618512975, 2.2228095361243363],\n",
       "    [1.11253, 3.1957059302259845, 12.960097867167724],\n",
       "    [1.11253, 3.1957059302259845, 8.618017132832277],\n",
       "    [3.33759, 4.463574069774015, 5.7673928671677235],\n",
       "    [3.33759, 7.0548775668215615, 9.216332584363807],\n",
       "    [1.11253, 0.6044024331784373, 2.0236275843638083],\n",
       "    [3.33759, 7.0548775668215615, 12.361782415636194],\n",
       "    [3.33759, 4.463574069774015, 1.4253121328322766],\n",
       "    [1.11253, 0.6044024331784373, 5.169077415636194]],\n",
       "   'elements': ['Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt',\n",
       "    'Pt'],\n",
       "   'abc': [4.45012, 7.65928, 14.38541],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.34033,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '410350',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97390.xml target='_blank' >JVASP-97390</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '59',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 11.327,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-505483',\n",
       "  'search': '-Ge-Pt-Sm'},\n",
       " {'jid': 'JVASP-50695',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'YbCO3',\n",
       "  'formation_energy_peratom': -2.53059,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.844,\n",
       "  'atoms': {'lattice_mat': [[4.341712370780102, 0.0, 0.0],\n",
       "    [-0.0, 6.472929496477107, 0.0],\n",
       "    [0.0, 0.0, 8.459819848960402]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 4.22991],\n",
       "    [2.170855, 3.236465, 0.0],\n",
       "    [2.170855, 3.236465, 4.22991],\n",
       "    [0.11214622437701209, 4.078573446837766, 2.114955],\n",
       "    [2.0587087756229896, 0.8421084468377651, 2.114955],\n",
       "    [2.283001224377014, 5.630821553162233, 6.344865],\n",
       "    [4.229563775622986, 2.394356553162234, 6.344865],\n",
       "    [1.7367959192608713, 5.302850124656704, 7.4771083280690345],\n",
       "    [1.7367959192608713, 5.302850124656704, 5.212621671930966],\n",
       "    [2.6049140807391296, 1.170079875343299, 0.9827116719309656],\n",
       "    [2.6049140807391296, 1.170079875343299, 3.2471983280690346],\n",
       "    [1.2189453125143295, 3.4256773481391973, 2.114955],\n",
       "    [0.43405908073912913, 2.0663851246567, 5.212621671930966],\n",
       "    [0.43405908073912913, 2.0663851246567, 7.4771083280690345],\n",
       "    [3.9076509192608704, 4.406544875343296, 3.2471983280690346],\n",
       "    [3.122764687485671, 3.0472526518608007, 6.344865],\n",
       "    [3.9076509192608704, 4.406544875343296, 0.9827116719309656],\n",
       "    [0.9519096874856707, 0.1892123481391987, 2.114955],\n",
       "    [3.389800312514329, 6.283717651860802, 6.344865]],\n",
       "   'elements': ['Yb',\n",
       "    'Yb',\n",
       "    'Yb',\n",
       "    'Yb',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.34171, 6.47293, 8.45982],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [7.91, 5.18, 0.85], 'n': [1.6, 1.46, 0.97]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1400,\n",
       "  'optb88vdw_total_energy': -5.85219,\n",
       "  'epsx': 3.0502,\n",
       "  'epsy': 2.7472,\n",
       "  'epsz': 3.2547,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -236.11333333333332,\n",
       "  'p-Seebeck': 338.36000000000007,\n",
       "  'n-powerfact': 946.2266666666668,\n",
       "  'p-powerfact': 1009.96,\n",
       "  'ncond': 16081.563333333334,\n",
       "  'pcond': 9173.226666666667,\n",
       "  'nkappa': 74607015333333.33,\n",
       "  'pkappa': 67627992333333.336,\n",
       "  'ehull': 0.0401,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50695.xml target='_blank' >JVASP-50695</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 6.511,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-50695.zip,https://ndownloader.figshare.com/files/24825068',\n",
       "   'OPT-Bandst,JVASP-50695.zip,https://ndownloader.figshare.com/files/23946350',\n",
       "   'DFT-SCF,JVASP-50695.zip,https://ndownloader.figshare.com/files/23422085'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-758329',\n",
       "  'search': '-C-O-Yb'},\n",
       " {'jid': 'JVASP-64017',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4NaW',\n",
       "  'formation_energy_peratom': 1.22182,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.949771095023738, 4.949771095023738],\n",
       "    [4.949771095023738, -0.0, 4.949771095023738],\n",
       "    [4.949771095023738, 4.949771095023738, -0.0]],\n",
       "   'coords': [[6.204167237414289, 3.6953727625857464, 3.6953727625857464],\n",
       "    [6.204167237414289, 6.204167237414289, 6.204167237414289],\n",
       "    [3.6953727625857464, 6.204167237414289, 3.6953727625857464],\n",
       "    [3.6953727625857464, 3.6953727625857464, 6.204167237414289],\n",
       "    [2.474885, 2.474885, 2.474885],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Na', 'W'],\n",
       "   'abc': [7.000032, 7.000032, 7.000032],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.06201,\n",
       "  'epsx': 183.7087,\n",
       "  'epsy': 183.7087,\n",
       "  'epsz': 183.7087,\n",
       "  'mepsx': 297.2447,\n",
       "  'mepsy': 285.7817,\n",
       "  'mepsz': 317.0272,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.3325,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64017.xml target='_blank' >JVASP-64017</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.177,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64017.zip,https://ndownloader.figshare.com/files/24865592',\n",
       "   'OPT-Bandst,JVASP-64017.zip,https://ndownloader.figshare.com/files/23976794',\n",
       "   'TBMBJ,JVASP-64017.zip,https://ndownloader.figshare.com/files/23686118',\n",
       "   'DFT-SCF,JVASP-64017.zip,https://ndownloader.figshare.com/files/23471978'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-8c2729927d56398d',\n",
       "  'search': '-Ba-Na-W'},\n",
       " {'jid': 'JVASP-48653',\n",
       "  'spg_number': '60',\n",
       "  'spg_symbol': 'Pbcn',\n",
       "  'formula': 'LiMnF4',\n",
       "  'formation_energy_peratom': -2.75341,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.561,\n",
       "  'atoms': {'lattice_mat': [[4.534415310672128, -0.0, 0.0],\n",
       "    [-0.0, 5.017987100753975, 0.0],\n",
       "    [0.0, 0.0, 11.206503991617303]],\n",
       "   'coords': [[0.0, 3.7634925, 0.6538452375430011],\n",
       "    [0.0, 1.2544975, 10.552654762457001],\n",
       "    [2.26721, 3.7634925, 6.257095237542998],\n",
       "    [2.26721, 1.2544975, 4.949404762457001],\n",
       "    [0.0, 3.7634925, 3.618837531525976],\n",
       "    [0.0, 1.2544975, 7.587662468474023],\n",
       "    [2.26721, 3.7634925, 9.222087531525977],\n",
       "    [2.26721, 1.2544975, 1.9844124684740225],\n",
       "    [1.1539551356901874, 4.539257547859474, 10.487056400658483],\n",
       "    [1.1539551356901874, 2.0302625478594747, 0.719443599341513],\n",
       "    [1.1132548643098124, 2.0302625478594747, 6.322693599341517],\n",
       "    [1.1132548643098124, 4.539257547859474, 4.883806400658487],\n",
       "    [1.2489300214934356, 2.026425313672137, 3.391195779132603],\n",
       "    [1.2489300214934356, 4.535420313672137, 7.815304220867396],\n",
       "    [3.2854899785065634, 2.9915646863278633, 7.815304220867396],\n",
       "    [3.380464864309813, 2.987727452140526, 10.487056400658483],\n",
       "    [3.421165135690187, 2.987727452140526, 4.883806400658487],\n",
       "    [3.421165135690187, 0.478732452140526, 6.322693599341517],\n",
       "    [1.0182799785065644, 4.535420313672137, 2.212054220867396],\n",
       "    [3.380464864309813, 0.478732452140526, 0.719443599341513],\n",
       "    [3.5161400214934364, 0.4825696863278633, 8.994445779132604],\n",
       "    [3.5161400214934364, 2.9915646863278633, 2.212054220867396],\n",
       "    [3.2854899785065634, 0.4825696863278633, 3.391195779132603],\n",
       "    [1.0182799785065644, 2.026425313672137, 8.994445779132604]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.53442, 5.01799, 11.2065],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [2.36, 1.83, 53.38], 'n': [1.77, 2.07, 2.36]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -3.71599,\n",
       "  'epsx': 49.0543,\n",
       "  'epsy': 66.7757,\n",
       "  'epsz': 21.2169,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 15.463999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -301.05333333333334,\n",
       "  'p-Seebeck': 268.86999999999995,\n",
       "  'n-powerfact': 498.8,\n",
       "  'p-powerfact': 748.3333333333334,\n",
       "  'ncond': 5052.233333333334,\n",
       "  'pcond': 8883.026666666667,\n",
       "  'nkappa': 34584735666666.676,\n",
       "  'pkappa': 52443683146666.68,\n",
       "  'ehull': 0.0184,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48653.xml target='_blank' >JVASP-48653</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '60',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.591,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48653.zip,https://ndownloader.figshare.com/files/24828464',\n",
       "   'OPT-Bandst,JVASP-48653.zip,https://ndownloader.figshare.com/files/23944751',\n",
       "   'TBMBJ,JVASP-48653.zip,https://ndownloader.figshare.com/files/23669057',\n",
       "   'DFT-SCF,JVASP-48653.zip,https://ndownloader.figshare.com/files/23420057'],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764408',\n",
       "  'search': '-F-Li-Mn'},\n",
       " {'jid': 'JVASP-98046',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'Rb4Zr3Te16',\n",
       "  'formation_energy_peratom': -0.75324,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.91,\n",
       "  'atoms': {'lattice_mat': [[11.074562783397525,\n",
       "     0.0139428008317657,\n",
       "     -1.3355866798827785],\n",
       "    [-4.800679320978266, 9.979960013338328, -1.3355866764687119],\n",
       "    [-0.0063859559317058, -0.0101724335785909, 15.112276182121425]],\n",
       "   'coords': [[6.122981800701459, 4.486912697879794, 4.885387209322627],\n",
       "    [4.8908907819264, 2.5242652829493166, -0.0004272093231615154],\n",
       "    [0.14450819929853512, 5.496817302120204, 7.555712790677365],\n",
       "    [1.3765992180736029, 7.459464717050684, 12.441527209323159],\n",
       "    [-1.94005922224959, 9.678683018855953, 3.940229581733938],\n",
       "    [-3.28925261065499, 7.529499904820725, 0.9447304182629381],\n",
       "    [8.207549222249591, 0.30504698114404777, 8.500870418266057],\n",
       "    [9.55674261065499, 2.454230095179272, 11.49636958173707],\n",
       "    [-3.1118556051547133, 8.909128425832865, 9.998619999997215],\n",
       "    [9.37934560515471, 1.0746015741671309, 2.4424800000027815],\n",
       "    [3.7742769389342565, 2.096030418190689, 10.151244509399913],\n",
       "    [2.4932130610657413, 7.887699581809313, 2.2898554906000936],\n",
       "    [0.2505225867860307, 4.315232986332541, 2.5951045094036065],\n",
       "    [6.016967413213975, 5.668497013667455, 9.845995490596392],\n",
       "    [0.21752458577182904, 8.807074039723114, 0.6965425787576106],\n",
       "    [6.513497560783025, 0.8185703341515056, 3.372974886938961],\n",
       "    [-2.0968837427721856, 6.216829840767722, 10.929114886936343],\n",
       "    [-0.24600756078302496, 9.165159665848497, 9.068125113061038],\n",
       "    [-1.5665407790033368, 5.965170658702653, 4.1884174212430745],\n",
       "    [7.834030779003332, 4.018559341297355, 8.25268257875692],\n",
       "    [-0.6665254813437967, 5.258415016798529, -0.09286672858588493],\n",
       "    [2.2842202361595048, 5.743682215015964, 4.34438975368607],\n",
       "    [2.0906213028239367, 5.435288892832426, 0.5405702463033418],\n",
       "    [3.9832697638404957, 4.240047784984034, 8.09671024631393],\n",
       "    [4.176868697176067, 4.548441107167571, 11.900529753696658],\n",
       "    [1.2452012219368447, 8.303680016713296, 4.977826728598134],\n",
       "    [8.36437374277219, 3.7669001592322746, 1.511985113063657],\n",
       "    [6.0499654142281765, 1.1766559602768882, 11.744557421242376],\n",
       "    [3.5295658901138354, 7.32741346013674, 9.373192325974424],\n",
       "    [5.007797657477736, 9.10677906853217, 3.334381522383363],\n",
       "    [2.7379241098861606, 2.6563165398632607, 3.067907674025568],\n",
       "    [5.068332005548761, 6.36851098987748, 1.8170523259637723],\n",
       "    [6.021994878337218, 8.463004434789124, 10.890521522388632],\n",
       "    [1.2596923425222641, 0.8769509314678315, 9.106718477616624],\n",
       "    [0.24549512166278042, 1.520725565210877, 1.5505784776113674],\n",
       "    [5.022288778063162, 1.6800499832867073, 7.463273271401868],\n",
       "    [-2.1551928095195043, 9.023186726656254, 12.830737716564688],\n",
       "    [-2.7987908685561917, 7.997971625693805, 7.166502283419744],\n",
       "    [8.4226828095195, 0.9605432733437452, -0.3896377165646924],\n",
       "    [9.066280868556193, 1.9857583743061904, 5.27459771658025],\n",
       "    [2.0041688983422663, 1.5555446023497805, 12.684092403659294],\n",
       "    [5.734411444320368, 7.497586376396834, 7.313147596344294],\n",
       "    [4.263321101657731, 8.428185397650221, -0.2429924036592913],\n",
       "    [0.5330785556796346, 2.486143623603166, 5.12795240365571],\n",
       "    [1.1991579944512367, 3.6152190101225212, 10.624047674036229],\n",
       "    [6.9340154813437955, 4.72531498320147, 12.533966728585884]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te'],\n",
       "   'abc': [11.154814, 11.154816, 15.112285],\n",
       "   'angles': [96.9009, 96.9009, 114.3191],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.13048,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '280298',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98046.xml target='_blank' >JVASP-98046</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.281,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 46,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-541953',\n",
       "  'search': '-Rb-Te-Zr'},\n",
       " {'jid': 'JVASP-50404',\n",
       "  'spg_number': '146',\n",
       "  'spg_symbol': 'R3',\n",
       "  'formula': 'Tm4B6O15',\n",
       "  'formation_energy_peratom': -3.05268,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.956,\n",
       "  'atoms': {'lattice_mat': [[6.6857859952792404,\n",
       "     3.860040405215953,\n",
       "     2.2933758855000224],\n",
       "    [-6.685785993677111, 3.8600404079909176, 2.2933758855000224],\n",
       "    [-1.6021278e-09, -7.720079817862532, 2.293375886668894]],\n",
       "   'coords': [[-3.499267782907304, -3.360607008649254, 4.1647413341722945],\n",
       "    [-1.16073915292604, 4.710756213613059, 4.1647413341714],\n",
       "    [-1.4439714469104355e-18, -1.3473855230428284e-11, 0.03583233362104261],\n",
       "    [4.66000693583334, -1.3501492049291501, 4.164741334166317],\n",
       "    [-2.023506247750817, -0.5919997606782629, 4.668979573126616],\n",
       "    [-1.5960306138664937, -1.7036973992508406, 2.402842093069573],\n",
       "    [-0.6774309364948174, 2.234050805304104, 2.4028420930636054],\n",
       "    [0.49906593929905135, 2.048406489706744, 4.668979573132667],\n",
       "    [1.5244403084517713, -1.4564067290254878, 4.668979573133143],\n",
       "    [2.2734615503613123, -0.5303534060500975, 2.4028420930570595],\n",
       "    [2.7720280797731625, -1.3453846718017781, 5.265947878077467],\n",
       "    [1.3097016953910754, 1.2305008580149963, 5.4525433533059084],\n",
       "    [1.4266346883085528, -1.2210940318698116, 3.293646441417796],\n",
       "    [0.3441818355602429, 1.8460480477335028, 3.293646441423643],\n",
       "    [0.410794888031206, -1.7494845880834256, 5.452543353297567],\n",
       "    [-0.22087593445246792, 3.0733374210257076, 5.265947878073728],\n",
       "    [-1.9350230910718593, -3.0042297430068725, 2.6861758188973073],\n",
       "    [-1.6342295210701754, 3.1778928720927024, 2.6861758188883345],\n",
       "    [-1.7204965834222876, 0.5189837300560374, 5.452543353289411],\n",
       "    [-1.7708165238688025, -0.6249540158642978, 3.2936464414296385],\n",
       "    [3.5692526121420336, -0.17366312912038478, 2.686175818886942],\n",
       "    [-2.5511521453206973, -1.7279527491995548, 5.265947878068607],\n",
       "    [1.803179935852867, -0.2536091755280077, 1.1378681309616598],\n",
       "    [-0.681957828146257, 1.6884031452092367, 1.1378681309641137],\n",
       "    [-1.1212221077066105, -1.434793969685389, 1.1378681309640792]],\n",
       "   'elements': ['Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [8.053526, 8.053526, 8.053523],\n",
       "   'angles': [112.2322, 112.2322, 112.2323],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [46.54, 46.54, 14.84],\n",
       "   'n': [0.46, 0.46, 0.55]},\n",
       "  'kpoint_length_unit': 15,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -6.69491,\n",
       "  'epsx': 2.8263,\n",
       "  'epsy': 2.8263,\n",
       "  'epsz': 2.8899,\n",
       "  'mepsx': 2.3098,\n",
       "  'mepsy': 2.3098,\n",
       "  'mepsz': 2.3429,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -127.02999999999999,\n",
       "  'p-Seebeck': 404.48,\n",
       "  'n-powerfact': 594.7133333333333,\n",
       "  'p-powerfact': 83.99666666666667,\n",
       "  'ncond': 36936.363333333335,\n",
       "  'pcond': 524.1066666666667,\n",
       "  'nkappa': 78667943666666.67,\n",
       "  'pkappa': 5636463533333.333,\n",
       "  'ehull': 0.0394,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50404.xml target='_blank' >JVASP-50404</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '146',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.585,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-50404.zip,https://ndownloader.figshare.com/files/24828773',\n",
       "   'OPT-Bandst,JVASP-50404.zip,https://ndownloader.figshare.com/files/23945297',\n",
       "   'TBMBJ,JVASP-50404.zip,https://ndownloader.figshare.com/files/23643935',\n",
       "   'DFT-SCF,JVASP-50404.zip,https://ndownloader.figshare.com/files/23421137'],\n",
       "  'nat': 25,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 7.085,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-756194',\n",
       "  'search': '-B-O-Tm'},\n",
       " {'jid': 'JVASP-90046',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'CeMgAg',\n",
       "  'formation_energy_peratom': -0.15422,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -4.456780564096558],\n",
       "    [-3.762224037160523, -6.516364210593996, 0.0],\n",
       "    [-3.762069471560292, 6.516273903498113, 0.0]],\n",
       "   'coords': [[-2.1770343073407687, -3.7707362352502223, -2.22839],\n",
       "    [-3.1701576556362134, 1.1544549029639872e-05, -2.22839],\n",
       "    [-5.939203696889674, -2.7455272662626973, -2.22839],\n",
       "    [-0.9000637370986099, -1.5589570343786108, 0.0],\n",
       "    [-5.724057179128352, 4.461060356231248e-05, 0.0],\n",
       "    [-4.662220538225452, -4.9572456466024235, 0.0],\n",
       "    [-3.7620675328555446, 2.1721190858585087, 0.0],\n",
       "    [-3.762145063754882, -2.172075019176688, 0.0],\n",
       "    [-3.762196542630536, -6.516319370620516, -2.22839]],\n",
       "   'elements': ['Ce', 'Ce', 'Ce', 'Mg', 'Mg', 'Mg', 'Ag', 'Ag', 'Ag'],\n",
       "   'abc': [4.45678, 7.524443, 7.52429],\n",
       "   'angles': [120.0007, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.764,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -0.62386,\n",
       "  'epsx': 182.0931,\n",
       "  'epsy': 182.0949,\n",
       "  'epsz': 178.8752,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.278,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0224,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90046.xml target='_blank' >JVASP-90046</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 6.207,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1080547',\n",
       "  'search': '-Ag-Ce-Mg'},\n",
       " {'jid': 'JVASP-42308',\n",
       "  'spg_number': '8',\n",
       "  'spg_symbol': 'Cm',\n",
       "  'formula': 'Li2Co4O7F',\n",
       "  'formation_energy_peratom': -1.50669,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.6765247456861605,\n",
       "     -0.0432102103403177,\n",
       "     -0.0405452315995283],\n",
       "    [-2.7862443879623005, 4.945774692563898, 0.0407986913172286],\n",
       "    [-2.8580360336093382, -1.6186589726262635, 4.671943607290461]],\n",
       "   'coords': [[1.4324411953866147, 2.458769081687425, -0.015808682805581377],\n",
       "    [1.464661214919332, -0.8636697782932338, 4.025425346272244],\n",
       "    [-1.4354419024799556, 4.149411087095167, 0.6534179119133597],\n",
       "    [1.4090848195949528, 4.091773798474526, 2.3004426971338123],\n",
       "    [-0.007951752614211178, 1.6883220814721338, 2.3002879301175545],\n",
       "    [-2.791123423834561, 1.6452974601381667, 2.383285316360519],\n",
       "    [-1.414766998556768, 0.8339017627580947, 1.3512127429964305],\n",
       "    [-1.3710921234753606, 2.333413715852482, 3.3445826340321037],\n",
       "    [-2.7057056368974495, 0.06955023894350403, 3.344349568611397],\n",
       "    [-2.9029001714094895, 3.260470158286131, 1.3507078017893284],\n",
       "    [0.10298801484889841, 3.2423778617658763, 1.2827553647103436],\n",
       "    [1.4180170275594561, 0.9179380077842932, 1.3100781902546677],\n",
       "    [1.4453569771060544, 2.4509064306376174, 3.356412655137018],\n",
       "    [-0.05849867334755107, 0.03426795274782529, 3.443160483176867]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F'],\n",
       "   'abc': [5.676829, 5.676745, 5.710996],\n",
       "   'angles': [89.7379, 120.2719, 119.8329],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.197,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -4.47799,\n",
       "  'epsx': 69.3204,\n",
       "  'epsy': 66.8323,\n",
       "  'epsz': 52.5257,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.0960000000000005,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.63341,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 428.08419303,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 400.43300178,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 27.65119125,\n",
       "  'max_ir_mode': 8.55,\n",
       "  'min_ir_mode': 0.01,\n",
       "  'n-Seebeck': 23.163333333333338,\n",
       "  'p-Seebeck': 21.933333333333334,\n",
       "  'n-powerfact': 47.03333333333333,\n",
       "  'p-powerfact': 43.623333333333335,\n",
       "  'ncond': 88112.5,\n",
       "  'pcond': 88518.28333333334,\n",
       "  'nkappa': 93323513999999.95,\n",
       "  'pkappa': 93146134666666.69,\n",
       "  'ehull': 0.0965,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42308.xml target='_blank' >JVASP-42308</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '8',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.853,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-42308.zip,https://ndownloader.figshare.com/files/22954811',\n",
       "   'OPT-LOPTICS,JVASP-42308.zip,https://ndownloader.figshare.com/files/24809150',\n",
       "   'OPT-Bandst,JVASP-42308.zip,https://ndownloader.figshare.com/files/23938085',\n",
       "   'DFT-SCF,JVASP-42308.zip,https://ndownloader.figshare.com/files/23375963'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-780905',\n",
       "  'search': '-Co-F-Li-O'},\n",
       " {'jid': 'JVASP-64144',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CdHg',\n",
       "  'formation_energy_peratom': 0.3206,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.075244239311714, 5.075244239311714],\n",
       "    [5.075244239311714, 0.0, 5.075244239311714],\n",
       "    [5.075244239311714, 5.075244239311714, 0.0]],\n",
       "   'coords': [[6.345329706929706, 3.8051553683102814, 3.8051553683102814],\n",
       "    [6.345329706929706, 6.345329706929706, 6.345329706929706],\n",
       "    [3.8051553683102814, 6.345329706929706, 3.805155368310281],\n",
       "    [3.805155368310281, 3.805155368310281, 6.345329706929706],\n",
       "    [2.53762, 2.53762, 2.53762],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Cd', 'Hg'],\n",
       "   'abc': [7.177473, 7.177473, 7.177473],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[10.4, 11.0, 11.0, -0.0, 0.0, 0.0],\n",
       "   [11.0, 10.4, 11.0, 0.0, -0.0, 0.0],\n",
       "   [11.0, 11.0, 10.4, 0.0, -0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 1.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, -0.0, 1.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 0.0, 1.0]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 1.33301,\n",
       "  'epsx': 205.7566,\n",
       "  'epsy': 205.7566,\n",
       "  'epsz': 205.7566,\n",
       "  'mepsx': 194.3117,\n",
       "  'mepsy': 185.4859,\n",
       "  'mepsz': 187.7118,\n",
       "  'modes': [-73.48,\n",
       "   -60.9,\n",
       "   -50.89,\n",
       "   -50.67,\n",
       "   -41.35,\n",
       "   -24.81,\n",
       "   -18.38,\n",
       "   -16.58,\n",
       "   -0.78,\n",
       "   11.17,\n",
       "   12.18,\n",
       "   12.62,\n",
       "   34.11,\n",
       "   34.84,\n",
       "   45.72,\n",
       "   66.09,\n",
       "   81.95,\n",
       "   102.1,\n",
       "   102.59,\n",
       "   136.3],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6363,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64144.xml target='_blank' >JVASP-64144</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.477,\n",
       "  'poisson': 0.52,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64144.zip,https://ndownloader.figshare.com/files/23078039',\n",
       "   'OPT-LOPTICS,JVASP-64144.zip,https://ndownloader.figshare.com/files/24861290',\n",
       "   'OPT-Bandst,JVASP-64144.zip,https://ndownloader.figshare.com/files/23977652',\n",
       "   'TBMBJ,JVASP-64144.zip,https://ndownloader.figshare.com/files/23686205',\n",
       "   'DFT-SCF,JVASP-64144.zip,https://ndownloader.figshare.com/files/23472710'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 10.8,\n",
       "  'shear_modulus_gv': 0.48,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-01f2f0589c372ad0',\n",
       "  'search': '-Ba-Cd-Hg'},\n",
       " {'jid': 'JVASP-18656',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'TiCd',\n",
       "  'formation_energy_peratom': -0.06099,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.897616795732231, 0.0, 0.0],\n",
       "    [-0.0, 2.897616795732231, 0.0],\n",
       "    [0.0, 0.0, 9.024595985609444]],\n",
       "   'coords': [[1.44881, 0.0, 3.53443446359666],\n",
       "    [0.0, 1.44881, 5.490165536403337],\n",
       "    [1.44881, 0.0, 7.798443046073752],\n",
       "    [0.0, 1.44881, 1.2261569539262467]],\n",
       "   'elements': ['Ti', 'Ti', 'Cd', 'Cd'],\n",
       "   'abc': [2.89762, 2.89762, 9.0246],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.213,\n",
       "  'elastic_tensor': [[171.2, 31.6, 60.5, 0.0, 0.0, 0.0],\n",
       "   [31.6, 171.2, 60.5, 0.0, 0.0, 0.0],\n",
       "   [60.5, 60.5, 119.0, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.2, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 40.9, -0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -0.0, 40.9]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.34469,\n",
       "  'epsx': 88.1999,\n",
       "  'epsy': 88.1999,\n",
       "  'epsz': 109.7954,\n",
       "  'mepsx': 79.4117,\n",
       "  'mepsy': 79.4117,\n",
       "  'mepsz': 116.9259,\n",
       "  'modes': [-0.49, -0.2, 54.84, 93.83, 115.59, 147.16, 164.87, 259.48],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 35.59,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '102076',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -4.406666666666667,\n",
       "  'p-Seebeck': -4.683333333333333,\n",
       "  'n-powerfact': 658.0833333333334,\n",
       "  'p-powerfact': 662.6233333333333,\n",
       "  'ncond': 3649832.0,\n",
       "  'pcond': 3639933.6666666665,\n",
       "  'nkappa': 5251082966666667.0,\n",
       "  'pkappa': 5257485366666667.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Ti',\n",
       "    'c',\n",
       "    '1.803',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '1.803',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-3.607'],\n",
       "   ['Cd',\n",
       "    'c',\n",
       "    '17.795',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '17.795',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-35.59']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-18656.xml target='_blank' >JVASP-18656</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 7.025,\n",
       "  'poisson': 0.4,\n",
       "  'raw_files': ['FD-ELAST,JVASP-18656.zip,https://ndownloader.figshare.com/files/23043926',\n",
       "   'OPT-LOPTICS,JVASP-18656.zip,https://ndownloader.figshare.com/files/24259934',\n",
       "   'OPT-Bandst,JVASP-18656.zip,https://ndownloader.figshare.com/files/23830634',\n",
       "   'TBMBJ,JVASP-18656.zip,https://ndownloader.figshare.com/files/23618282',\n",
       "   'DFT-SCF,JVASP-18656.zip,https://ndownloader.figshare.com/files/23263088'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 85.18,\n",
       "  'shear_modulus_gv': 36.99,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-30500',\n",
       "  'search': '-Cd-Ti'},\n",
       " {'jid': 'JVASP-97930',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'Ca2AlH10ClO8',\n",
       "  'formation_energy_peratom': -1.26652,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.479,\n",
       "  'atoms': {'lattice_mat': [[10.461348434998236, -0.0, -2.0416807568123216],\n",
       "    [0.4704721660944971, 3.10167012937649, 7.91308670275088],\n",
       "    [0.4704721660944971, -3.10167012937649, 7.91308670275088]],\n",
       "   'coords': [[9.125868983893335, -0.23857351259525836, 6.859738665603079],\n",
       "    [7.507096016106663, 2.8630964874047424, 5.903921334396919],\n",
       "    [2.2764210161066756, 0.23857351259525605, 6.924761334396927],\n",
       "    [3.4247239838933217, 0.23857351259525708, -0.0325113343969174],\n",
       "    [5.701145, 0.0, 6.892250000000001],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.930637740534897, 0.48706899436162243, 4.158088192685285],\n",
       "    [0.7705072594650976, 0.48706899436162066, 2.73416180731472],\n",
       "    [6.471652259465099, -0.4870689943616226, 9.626411807314714],\n",
       "    [10.631782740534899, -0.48706899436162254, 11.050338192685288],\n",
       "    [1.4622487219536298, -0.4851928427289649, 4.1149019273815926],\n",
       "    [7.16339372195362, 0.48519284272896623, 11.007151927381603],\n",
       "    [9.94004127804638, 0.48519284272896585, 9.669598072618399],\n",
       "    [9.578013547885961, 0.43426946698835917, 3.9389907831364184],\n",
       "    [6.584481452114037, 0.43426946698836083, 0.9115792168635798],\n",
       "    [4.238896278046366, -0.48519284272896235, 2.7773480726184103],\n",
       "    [4.34733854788596, 2.6674005330116386, 4.959830783136419],\n",
       "    [1.8242764521140438, -0.43426946698836183, 9.84550921686358],\n",
       "    [10.56113734051189, 0.3020844303162878, 0.9791035166801262],\n",
       "    [5.800932340511904, -0.30208443031628357, 9.913033516680112],\n",
       "    [0.8411526594880957, -0.3020844303162838, 12.805396483319889],\n",
       "    [5.601357659488109, 0.30208443031628834, 3.8714664833198764],\n",
       "    [9.19768235914244, 1.7981961261592023, 9.244775960870156],\n",
       "    [7.435282640857559, -1.3034738738407967, 3.5188840391298477],\n",
       "    [2.2046076408575463, -1.7981961261592037, 4.53972403912984],\n",
       "    [3.4965373591424487, -1.7981961261592059, 2.3525259608701568],\n",
       "    [8.0812475, 0.4448805608846027, 2.425285],\n",
       "    [3.3210425, -0.44488056088460876, 11.359215],\n",
       "    [4.511247412797739, 1.4212648466420257, 6.478562617090811],\n",
       "    [9.524962791772703, 0.9261470258876577, 8.904200988456402],\n",
       "    [9.74192241279774, 1.6804051533579716, 5.45772261709083],\n",
       "    [6.891042587202262, -1.421264846642028, 7.305937382909171],\n",
       "    [1.6603675872022639, -1.6804051533579734, 8.326777382909192],\n",
       "    [7.578472208227295, 0.9261470258876585, 11.772549011543598],\n",
       "    [10.20676579796128, 0.42201447258728875, 4.713662177572114],\n",
       "    [9.465223621697875, -2.363504008580352, 6.386351090117041],\n",
       "    [1.19552420203872, -0.42201447258728864, 9.070837822427881],\n",
       "    [4.976090797961282, 2.6796555274127116, 5.734502177572117],\n",
       "    [1.9370663783021278, 2.3635040085803563, 7.398148909882948],\n",
       "    [4.234548621697877, -0.7381659914196443, 7.40719109011705],\n",
       "    [7.167741378302125, 0.7381659914196509, 6.377308909882952],\n",
       "    [1.8773272082273043, -0.9261470258876627, 4.880299011543584],\n",
       "    [5.9557292020387225, 0.4220144725872882, 0.13690782242788715],\n",
       "    [3.823817791772695, -0.9261470258876627, 2.0119509884564106]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [10.658719, 8.512267, 8.512267],\n",
       "   'angles': [42.7384, 97.1127, 97.1127],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 15,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.04439,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '62363',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.457,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97930.xml target='_blank' >JVASP-97930</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 1.794,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 44,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-695927',\n",
       "  'search': '-Al-Ca-Cl-H-O'},\n",
       " {'jid': 'JVASP-63926',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TiMn',\n",
       "  'formation_energy_peratom': 1.52803,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.900883015916841, 4.900883015916841],\n",
       "    [4.900883015916841, 0.0, 4.900883015916841],\n",
       "    [4.900883015916841, 4.900883015916841, 0.0]],\n",
       "   'coords': [[6.123604907814818, 3.6781550921851793, 3.6781550921851793],\n",
       "    [6.123604907814818, 6.123604907814818, 6.123604907814818],\n",
       "    [3.6781550921851793, 6.123604907814818, 3.6781550921851793],\n",
       "    [3.6781550921851793, 3.6781550921851793, 6.123604907814818],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.45044, 2.45044, 2.45044]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ti', 'Mn'],\n",
       "   'abc': [6.930891, 6.930891, 6.930891],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.355,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -0.04477,\n",
       "  'epsx': 278.3422,\n",
       "  'epsy': 278.3422,\n",
       "  'epsz': 278.3422,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -0.15000000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.6157,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63926.xml target='_blank' >JVASP-63926</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.6,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63926.zip,https://ndownloader.figshare.com/files/24865400',\n",
       "   'OPT-Bandst,JVASP-63926.zip,https://ndownloader.figshare.com/files/23976218',\n",
       "   'TBMBJ,JVASP-63926.zip,https://ndownloader.figshare.com/files/23686079',\n",
       "   'DFT-SCF,JVASP-63926.zip,https://ndownloader.figshare.com/files/23471546'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-2b2ce70ce231fb2f',\n",
       "  'search': '-Ba-Mn-Ti'},\n",
       " {'jid': 'JVASP-98190',\n",
       "  'spg_number': '140',\n",
       "  'spg_symbol': 'I4/mcm',\n",
       "  'formula': 'Nb5Si3',\n",
       "  'formation_energy_peratom': -0.59603,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.962119898044432,\n",
       "     -3.287e-12,\n",
       "     -2.884644264575246],\n",
       "    [-1.3956707652480662, 5.79633627000847, -2.8846386798819017],\n",
       "    [-0.0048059055238507, -0.0060919737883719, 7.593785471994187]],\n",
       "   'coords': [[1.074367577297632, 0.08919980204877517, 4.742026727067587],\n",
       "    [-0.6274335837706984, 2.9873698020487764, 3.785453566591807],\n",
       "    [3.820390695492053, 1.0655379466711385, 2.813861037053932],\n",
       "    [5.189073583770697, 2.8028801979512235, -1.9609435665918076],\n",
       "    [2.1185425838978706, 3.963707946671139, 1.8573105925524866],\n",
       "    [3.4872724227023664, 5.701050197951224, -2.9175167270675857],\n",
       "    [2.443097416102129, 1.826542053328861, -0.03280059255248752],\n",
       "    [0.7412493045079476, 4.724712053328862, -0.9893510370539338],\n",
       "    [2.283225, 2.89817, -2.88464],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [3.5678449763287277, 0.7449592556241462, 5.4038920187180315],\n",
       "    [4.306134704164508, 3.64312925562415, 3.2667348073059475],\n",
       "    [0.25550529583549003, 2.147120744375851, -1.4422248073059458],\n",
       "    [0.993795023671274, 5.045290744375853, -3.579382018718032],\n",
       "    [3.4224358403139683, 4.3442099999999995, -0.530066616137093],\n",
       "    [1.1392041596860314, 1.44604, 2.354576616137093]],\n",
       "   'elements': ['Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si'],\n",
       "   'abc': [6.623294, 6.623187, 7.593794],\n",
       "   'angles': [115.8556, 115.8553, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.73046,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 14.462,\n",
       "  'mepsy': 16.9488,\n",
       "  'mepsz': 22.5455,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '601660,16774',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98190.xml target='_blank' >JVASP-98190</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '140',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.951,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-13686',\n",
       "  'search': '-Nb-Si'},\n",
       " {'jid': 'JVASP-97755',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'Ce2Si2O7',\n",
       "  'formation_energy_peratom': -3.30282,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.44481194863587, 0.0, -0.0166654448088912],\n",
       "    [0.0, 8.726730796352918, 0.0],\n",
       "    [0.0059429057733253, 0.0, 13.065013988391398]],\n",
       "   'coords': [[4.030278246052392, 7.829047701936432, 1.1654806013998134],\n",
       "    [1.3543242596081837, 6.062830384836275, 3.5221595994401436],\n",
       "    [1.3108432460524317, 5.261047298063568, 7.706320601399806],\n",
       "    [4.096425740391816, 2.6638996151637273, 9.526180400559852],\n",
       "    [1.420471753947606, 0.8976822980635647, 11.882859398600193],\n",
       "    [4.139906753947608, 3.465682701936434, 5.34201939860018],\n",
       "    [1.3710507403918157, 1.6994653848362724, 3.0020104005598607],\n",
       "    [4.0796992596081845, 7.027264615163725, 10.046329599440147],\n",
       "    [3.971739088023494, 2.1779488533901232, 0.30310587771361025],\n",
       "    [1.250828666183274, 4.367656449853181, 10.741283546047278],\n",
       "    [3.970263666183274, 8.72243855014682, 4.200443546047277],\n",
       "    [4.198445911976506, 6.5413138533901245, 6.204394122286387],\n",
       "    [1.4804863338167253, 0.004291449853184381, 8.84789645395272],\n",
       "    [1.252304088023493, 2.1854161466098785, 6.8439458777136135],\n",
       "    [4.199921333816727, 4.359073550146815, 2.30705645395272],\n",
       "    [1.4790109119765082, 6.548781146609875, 12.745234122286385],\n",
       "    [2.604051893631011, 4.569393328542224, 9.822466583592266],\n",
       "    [5.354575538404939, 1.3734590442209724, 0.688464764837867],\n",
       "    [2.635140538404938, 2.9899059557790264, 7.229304764837871],\n",
       "    [4.180106777216332, 8.095302053895916, 5.699402615778234],\n",
       "    [4.573395518628787, 6.453637430875115, 7.779884787737267],\n",
       "    [3.517994717141139, 1.5538082768839718, 4.274927470931386],\n",
       "    [3.9900782227836693, 3.731937053895913, 0.8080973842217669],\n",
       "    [0.8773544813712127, 2.273092569124886, 5.26845521226272],\n",
       "    [1.9327552828588621, 7.17292172311603, 8.773412529068615],\n",
       "    [2.7392931640609315, 8.009173529024112, 3.3891340422135703],\n",
       "    [2.8466981063689887, 4.157336671457772, 3.22587341640774],\n",
       "    [0.7985597171411375, 2.809556723116028, 10.815767470931384],\n",
       "    [2.6901364171048128, 7.437810693867907, 12.02266876968817],\n",
       "    [2.711456835939068, 0.7175564709758865, 9.659205957786428],\n",
       "    [4.652190282858862, 5.91717327688397, 2.232572529068616],\n",
       "    [3.602729481371213, 2.0902724308751144, 11.792625212262731],\n",
       "    [5.43089183593907, 3.6458085290241162, 3.118365957786428],\n",
       "    [1.4606717772163307, 4.994792946104084, 12.240242615778232],\n",
       "    [5.323486893631012, 8.520701671457775, 3.28162658359226],\n",
       "    [2.7606135828951874, 1.2889193061320938, 1.025671230311834],\n",
       "    [0.0961744615950625, 7.353270955779028, 12.359875235162127],\n",
       "    [1.8480205186287872, 6.636457569124885, 1.255714787737275],\n",
       "    [5.409571417104813, 5.652284306132093, 5.481828769688164],\n",
       "    [0.0411785828951889, 3.0744456938679043, 7.5665112303118285],\n",
       "    [0.01985816406093034, 5.080921470975887, 9.92997404221357],\n",
       "    [1.27064322278367, 0.6314279461040849, 7.348937384221766],\n",
       "    [2.815609461595062, 5.736824044220972, 5.819035235162136],\n",
       "    [0.1272631063689892, 0.20602832854222636, 9.766713416407732]],\n",
       "   'elements': ['Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.444836, 8.72673, 13.065011],\n",
       "   'angles': [90.0, 90.1494, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.62981,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.616,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '74776,75480,78379',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97755.xml target='_blank' >JVASP-97755</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.798,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 44,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-662527',\n",
       "  'search': '-Ce-O-Si'},\n",
       " {'jid': 'JVASP-64266',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4NbPb',\n",
       "  'formation_energy_peratom': 0.74548,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.971657445714339, 4.971657445714339],\n",
       "    [4.971657445714339, 0.0, 4.971657445714339],\n",
       "    [4.971657445714339, 4.971657445714339, -0.0]],\n",
       "   'coords': [[6.218173678773163, 3.72515129288679, 3.72515129288679],\n",
       "    [6.218173678773163, 6.218173678773163, 6.218173678773163],\n",
       "    [3.72515129288679, 6.218173678773163, 3.72515129288679],\n",
       "    [3.72515129288679, 3.72515129288679, 6.218173678773163],\n",
       "    [2.48583, 2.48583, 2.48583],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Nb', 'Pb'],\n",
       "   'abc': [7.030989, 7.030989, 7.030989],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.921,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.31202,\n",
       "  'epsx': 225.9694,\n",
       "  'epsy': 225.9694,\n",
       "  'epsz': 225.9694,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.6569999999999996,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0502,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64266.xml target='_blank' >JVASP-64266</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.739,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64266.zip,https://ndownloader.figshare.com/files/24861656',\n",
       "   'OPT-Bandst,JVASP-64266.zip,https://ndownloader.figshare.com/files/23978072',\n",
       "   'DFT-SCF,JVASP-64266.zip,https://ndownloader.figshare.com/files/23473124'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-270f2b43092a9d9d',\n",
       "  'search': '-Ba-Nb-Pb'},\n",
       " {'jid': 'JVASP-85565',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'EuIn2',\n",
       "  'formation_energy_peratom': -0.4432,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.0150091721363, -5.8420798e-09, -0.0],\n",
       "    [-2.507504094612722, 4.34312435349634, -0.0],\n",
       "    [-0.0, 0.0, 7.160115950757324]],\n",
       "   'coords': [[0.0, 0.0, 1.79003],\n",
       "    [0.0, 0.0, 5.37009],\n",
       "    [8.258300243735307e-07, 2.895414781039986, 3.4555414935504936],\n",
       "    [2.507509174169976, 1.447705218960014, 7.035601493550495],\n",
       "    [2.507509174169976, 1.447705218960014, 3.7045785064495047],\n",
       "    [8.258300243735307e-07, 2.895414781039986, 0.12451850644950564]],\n",
       "   'elements': ['Eu', 'Eu', 'In', 'In', 'In', 'In'],\n",
       "   'abc': [5.01501, 5.015002, 7.16012],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.68006,\n",
       "  'epsx': 104.6223,\n",
       "  'epsy': 104.6222,\n",
       "  'epsz': 85.8238,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '631341,103398',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85565.xml target='_blank' >JVASP-85565</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 8.126,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85565.zip,https://ndownloader.figshare.com/files/25255277',\n",
       "   'OPT-Bandst,JVASP-85565.zip,https://ndownloader.figshare.com/files/24008549',\n",
       "   'DFT-SCF,JVASP-85565.zip,https://ndownloader.figshare.com/files/23546648'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-636316',\n",
       "  'search': '-Eu-In'},\n",
       " {'jid': 'JVASP-88373',\n",
       "  'spg_number': '74',\n",
       "  'spg_symbol': 'Imma',\n",
       "  'formula': 'LiAlB14',\n",
       "  'formation_energy_peratom': -0.17531,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.582,\n",
       "  'atoms': {'lattice_mat': [[5.349580521408734,\n",
       "     1.93926e-11,\n",
       "     2.374574672397675],\n",
       "    [2.0445965922151323, 6.395942166615211, 2.607024626092471],\n",
       "    [0.0044774409459963, 0.0020440203144183, 7.203124016122358]],\n",
       "   'coords': [[5.245499188042161, 3.8473047399773916, 9.822265369311333],\n",
       "    [2.1531608119578403, 2.550675260022611, 2.3624446306886657],\n",
       "    [0.00224, 0.00102, 3.60156],\n",
       "    [2.67703, 0.00102, 4.788845],\n",
       "    [6.418745723742038, 6.164439962916678, 10.80126317754059],\n",
       "    [1.9380019782869828, 0.1887780075912958, 2.847158312333266],\n",
       "    [1.2726321524709454, 1.4785998723633265, 4.346158927448454],\n",
       "    [4.3150280072186575, 2.3388866907309587, 4.7052728121384],\n",
       "    [3.0836319927813425, 4.059093309269041, 7.479437187861599],\n",
       "    [4.8653420050595315, 1.2721095503261703, 3.465491490239996],\n",
       "    [2.533317994940468, 5.125870449673831, 8.719218509760006],\n",
       "    [3.6347204197162912, 1.5701260690557404, 6.237910060511355],\n",
       "    [3.763939580283709, 4.827853930944261, 5.946799939488644],\n",
       "    [6.7671837994384445, 5.857255844485231, 6.394124330967045],\n",
       "    [0.6314762005615538, 0.5407241555147697, 5.790585669032956],\n",
       "    [2.306949392917884, 2.5484728506015077, 6.93552395000323],\n",
       "    [3.3906423223218685, 3.8495071493984927, 4.494116359115777],\n",
       "    [6.126027847529053, 4.919380127636673, 7.838551072551543],\n",
       "    [2.7663617313633173, 4.944683709866245, 3.274659931185704],\n",
       "    [4.00801767767813, 2.5484728506015073, 7.690593640884222],\n",
       "    [0.9837865533969302, 1.453296290133754, 7.29054975969529],\n",
       "    [4.6322982686366805, 1.4532962901337547, 8.910050068814297],\n",
       "    [6.41487344660307, 4.944683709866247, 4.8941602403047115],\n",
       "    [2.1927286781409023, 3.986436907476874, 5.8954756703765785],\n",
       "    [2.5426790709280755, 2.4115430925231247, 5.107070702293186],\n",
       "    [3.732417974673061, 6.164439962916678, 9.608856804870825],\n",
       "    [0.9799142762579595, 0.2335400370833224, 1.3834468224594074],\n",
       "    [5.205931321859096, 2.4115430925231247, 6.2892343296234205],\n",
       "    [4.855980929071923, 3.986436907476874, 7.0776392977068125],\n",
       "    [3.66624202532694, 0.2335400370833224, 2.575853195129173],\n",
       "    [5.460658021713018, 6.209201992408705, 9.337551687666735],\n",
       "    [5.091710607082115, 3.849507149398492, 5.249186049996769]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B'],\n",
       "   'abc': [5.852913, 7.203124, 7.203122],\n",
       "   'angles': [68.755, 66.0289, 66.0289],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.58797,\n",
       "  'epsx': 8.8553,\n",
       "  'epsy': 8.7234,\n",
       "  'epsz': 8.7861,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '35336',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88373.xml target='_blank' >JVASP-88373</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '74',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.498,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-88373.zip,https://ndownloader.figshare.com/files/25259603',\n",
       "   'OPT-Bandst,JVASP-88373.zip,https://ndownloader.figshare.com/files/24012359',\n",
       "   'DFT-SCF,JVASP-88373.zip,https://ndownloader.figshare.com/files/23569604'],\n",
       "  'nat': 32,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8204',\n",
       "  'search': '-Al-B-Li'},\n",
       " {'jid': 'JVASP-86278',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'ErAgGe',\n",
       "  'formation_energy_peratom': -0.65228,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[7.114191784234525, 0.0, -0.0],\n",
       "    [-3.5570958921172626, 6.16107132645303, -0.0],\n",
       "    [0.0, 0.0, 4.157257194471321]],\n",
       "   'coords': [[4.16489839237444, 0.0, 0.0],\n",
       "    [1.4746437309895863, 2.554161759103287, 0.0],\n",
       "    [-2.0824521233640265, 3.6069082408967135, 0.0],\n",
       "    [2.655753317053754, 4.599906690328699, 2.07863],\n",
       "    [1.802675899808368, 0.0, 2.07863],\n",
       "    [-0.9013392168621225, 1.5611633096713018, 2.07863],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [3.5570968904299654, 2.0536879463100197, 2.07863],\n",
       "    [-6.890429966025617e-06, 4.10738205368998, 2.07863]],\n",
       "   'elements': ['Er', 'Er', 'Er', 'Ag', 'Ag', 'Ag', 'Ge', 'Ge', 'Ge'],\n",
       "   'abc': [7.11419, 7.114193, 4.15726],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.49219,\n",
       "  'epsx': 45.3263,\n",
       "  'epsy': 45.3263,\n",
       "  'epsz': 69.4578,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '605108,81558',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0002,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86278.xml target='_blank' >JVASP-86278</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 9.508,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86278.zip,https://ndownloader.figshare.com/files/25259345',\n",
       "   'OPT-Bandst,JVASP-86278.zip,https://ndownloader.figshare.com/files/24007340',\n",
       "   'DFT-SCF,JVASP-86278.zip,https://ndownloader.figshare.com/files/23567117'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570026',\n",
       "  'search': '-Ag-Er-Ge'},\n",
       " {'jid': 'JVASP-97442',\n",
       "  'spg_number': '9',\n",
       "  'spg_symbol': 'Cc',\n",
       "  'formula': 'K2NdP5O15',\n",
       "  'formation_energy_peratom': -2.51457,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.317,\n",
       "  'atoms': {'lattice_mat': [[7.139992754882152,\n",
       "     0.0627425253408857,\n",
       "     -0.0489931257872618],\n",
       "    [-2.2295318809257583, 6.78326090489691, -0.048993125455836],\n",
       "    [0.0018578987303749, 0.0025902198619932, 13.275478982842676]],\n",
       "   'coords': [[2.7507354198870013, 1.3618787224105895, 12.510748478023617],\n",
       "    [0.5957569858108782, 4.685490439469785, 9.874864198280594],\n",
       "    [0.4072331465807022, 3.0408516352018093, 5.873008478024244],\n",
       "    [4.246273890836349, 2.065104818588604, 3.2371241982800387],\n",
       "    [6.234587549565443, 0.7180594383505824, 9.883298804365259],\n",
       "    [-1.3194694334447323, 6.1344316136005395, 3.2455588043643107],\n",
       "    [6.247174235780021, 2.6812037703743137, 13.124008472617097],\n",
       "    [-1.5267257865341015, 5.530710739703331, 12.811741666561177],\n",
       "    [2.1897768444370542, 5.508540463012073, 2.0145286532972233],\n",
       "    [4.516726244214444, 3.841440508240611, 8.652268653298325],\n",
       "    [0.7247863949108873, 2.969473936841783, 2.300220177663274],\n",
       "    [5.727315935645328, 0.3256078009451473, 6.174001666561778],\n",
       "    [2.581322083462799, 1.6397898533931794, 8.93796017766224],\n",
       "    [2.675290638586415, 5.173018055850831, 12.398217685559953],\n",
       "    [0.5360261741466903, 6.775703932517163, 6.486268472617729],\n",
       "    [4.041407566242752, 4.191174829443031, 5.760477685560155],\n",
       "    [2.1508567471663587, 3.8462045462851533, 11.997234601663566],\n",
       "    [3.739678229194177, 0.8329045664262018, 9.439846374331475],\n",
       "    [5.550476283185318, 3.0501091879850035, 9.393358723384836],\n",
       "    [-1.117666703549542, 6.276002180898202, 0.7730889685288369],\n",
       "    [-0.7030534092191721, 4.160733723116524, 12.715811335664947],\n",
       "    [2.189957871335182, 1.2251879229633944, 7.439130046887637],\n",
       "    [3.4073499405624186, 5.5300737169651155, 6.339800722984237],\n",
       "    [1.9068196640982964, 5.7536279377667485, 0.44454649613797714],\n",
       "    [4.165590752471728, 0.6666161937836909, 6.078071335662859],\n",
       "    [6.303990992956726, 0.9545966691391604, 7.410828968529334],\n",
       "    [5.12907190463784, 4.473547542780489, 4.762043300255457],\n",
       "    [4.839588925620578, 3.651988700584439, 7.08228649614218],\n",
       "    [-0.6247169603390164, 1.805541155319529, 11.952683419565517],\n",
       "    [2.952747455208278, 3.269066533538773, 5.359494601665921],\n",
       "    [0.6873244135775952, 5.530610491849871, 7.287977347998763],\n",
       "    [2.0554115627231373, 3.891716439824255, 2.1438713842495316],\n",
       "    [1.1088094356404012, 6.234042545333939, 2.755618723384558],\n",
       "    [2.5940729804013536, 6.293800296646757, 11.39978330025603],\n",
       "    [1.1784018556588394, 1.7689386483541008, 3.0748616932242845],\n",
       "    [4.366319462716805, 5.284296062418797, 9.004793772114063],\n",
       "    [5.017433139465324, 2.4227708259555842, 0.6502373479978719],\n",
       "    [-0.4108606840402494, 3.8080192110655795, 2.8021063743319568],\n",
       "    [4.1467908550754204, 5.001653494495339, 12.977540722986133],\n",
       "    [0.4575314047082843, 2.4658515968089705, 0.8013900468894418],\n",
       "    [3.028313117600858, 3.195840797794704, 8.78161138424775],\n",
       "    [-1.3760015523084608, 6.206464733676572, 11.478832412635011],\n",
       "    [6.319083855780788, 0.6850123008050019, 4.84109241263903],\n",
       "    [3.6046966815770176, 5.828626777450874, 2.3670537721128677],\n",
       "    [1.9095912949321927, -0.014216199128997353, 5.314943419565685],\n",
       "    [1.298729636003311, 1.6845926367963486, 9.712601693223922]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.140434, 7.140436, 13.27548],\n",
       "   'angles': [90.385, 90.385, 107.6876],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.45538,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '74716',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97442.xml target='_blank' >JVASP-97442</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '9',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.179,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 46,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-559732',\n",
       "  'search': '-K-Nd-O-P'},\n",
       " {'jid': 'JVASP-86211',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'MnBiSe2I',\n",
       "  'formation_energy_peratom': -0.38745,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.593,\n",
       "  'atoms': {'lattice_mat': [[4.1258394889761965, -2.6179585e-09, 7.466354e-10],\n",
       "    [-2.062919249752667, 6.708081649337279, -0.1476425809391517],\n",
       "    [1.8996524e-09, -0.0536386909383463, 10.048345325433894]],\n",
       "   'coords': [[2.06292, 0.0, 0.0],\n",
       "    [2.06292, -0.02682, 5.024175],\n",
       "    [2.0629179370785677, 3.8414186261825805, 1.8514688059269158],\n",
       "    [2.062921433020904e-06, 2.813021373817417, 8.049241194073085],\n",
       "    [2.0629220629181866, 0.8915242565317184, 7.574832179370586],\n",
       "    [2.062920000001759, 4.848637988625614, 9.349749080944646],\n",
       "    [-2.0629181857452433e-06, 5.76291574346828, 2.325877820629414],\n",
       "    [-1.7582921171555165e-12, 1.8058020113743847, 0.5509609190553545],\n",
       "    [2.062922062920553, 4.843860571923338, 5.614556482765532],\n",
       "    [-2.062920552436826e-06, 1.8105794280766634, 4.286153517234464]],\n",
       "   'elements': ['Mn', 'Mn', 'Bi', 'Bi', 'Se', 'Se', 'Se', 'Se', 'I', 'I'],\n",
       "   'abc': [4.12584, 7.01967, 10.048493],\n",
       "   'angles': [91.4975, 90.0, 107.0902],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 9.997,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -2.41062,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 9.132000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '415138',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.016,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86211.xml target='_blank' >JVASP-86211</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 6.554,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86211.zip,https://ndownloader.figshare.com/files/24006893',\n",
       "   'DFT-SCF,JVASP-86211.zip,https://ndownloader.figshare.com/files/23566937'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-569109',\n",
       "  'search': '-Bi-I-Mn-Se'},\n",
       " {'jid': 'JVASP-64057',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4FeSn',\n",
       "  'formation_energy_peratom': 0.85838,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.907221750514012, 4.907221750514012],\n",
       "    [4.907221750514012, 0.0, 4.907221750514012],\n",
       "    [4.907221750514012, 4.907221750514012, -0.0]],\n",
       "   'coords': [[6.13530103691736, 3.679138963082567, 3.679138963082567],\n",
       "    [6.13530103691736, 6.13530103691736, 6.13530103691736],\n",
       "    [3.679138963082567, 6.13530103691736, 3.679138963082567],\n",
       "    [3.679138963082567, 3.679138963082567, 6.13530103691736],\n",
       "    [2.45361, 2.45361, 2.45361],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Fe', 'Sn'],\n",
       "   'abc': [6.939857, 6.939857, 6.939857],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.312,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': 0.22075,\n",
       "  'epsx': 178.756,\n",
       "  'epsy': 178.756,\n",
       "  'epsz': 178.756,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.108,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.2017,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64057.xml target='_blank' >JVASP-64057</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.086,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64057.zip,https://ndownloader.figshare.com/files/24860924',\n",
       "   'OPT-Bandst,JVASP-64057.zip,https://ndownloader.figshare.com/files/23977070',\n",
       "   'DFT-SCF,JVASP-64057.zip,https://ndownloader.figshare.com/files/23472185'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-b4e88005f5552dc5',\n",
       "  'search': '-Ba-Fe-Sn'},\n",
       " {'jid': 'JVASP-22648',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'Ag2Se',\n",
       "  'formation_energy_peratom': -0.0431,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.504,\n",
       "  'atoms': {'lattice_mat': [[7.02670947279199, 0.0, 0.0],\n",
       "    [0.0, 7.429209554143166, 0.0],\n",
       "    [0.0, 0.0, 4.980454560298558]],\n",
       "   'coords': [[3.459313320596495, 7.161036777534892, 1.245109171596856],\n",
       "    [0.05404167940350332, 0.268173222465109, 3.7353341715968558],\n",
       "    [5.902153259995133, 1.371772540204192, 1.245109771911646],\n",
       "    [6.972668320596545, 3.9827782224651087, 3.7353408284031446],\n",
       "    [2.3887982599951347, 2.3428324597958086, 3.735340228088354],\n",
       "    [4.637911740004866, 6.057437459795807, 3.7353347719116465],\n",
       "    [1.1245567400048673, 5.086377540204193, 1.2451152280883555],\n",
       "    [3.5673966794035037, 3.44643177753489, 1.245115828403142],\n",
       "    [5.244646349292078, 2.093125203933492, 3.7353350376564305],\n",
       "    [1.7820636507079208, 5.807730203933488, 3.73533996234357],\n",
       "    [1.731291349292081, 1.621479796066508, 1.2451149623435722],\n",
       "    [5.295418650707921, 5.336084796066513, 1.2451100376564281]],\n",
       "   'elements': ['Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se'],\n",
       "   'abc': [7.02671, 7.42921, 4.98045],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 33.64,\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.24, 0.82, 0.49], 'n': [0.33, 0.55, 0.16]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1150,\n",
       "  'optb88vdw_total_energy': -0.42001,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 8.5139,\n",
       "  'mepsy': 8.0893,\n",
       "  'mepsz': 8.9834,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.3466666666666667,\n",
       "  'avg_hole_mass': 0.5166666666666667,\n",
       "  'icsd': '15213',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 35.428761709999996,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 15.66682699,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 23.44831875,\n",
       "  'max_ir_mode': 194.53,\n",
       "  'min_ir_mode': 23.85,\n",
       "  'n-Seebeck': -133.92,\n",
       "  'p-Seebeck': 271.2,\n",
       "  'n-powerfact': 1081.8266666666666,\n",
       "  'p-powerfact': 2086.1833333333334,\n",
       "  'ncond': 64727.14333333333,\n",
       "  'pcond': 30738.303333333333,\n",
       "  'nkappa': 151379763333333.34,\n",
       "  'pkappa': 162597195333333.34,\n",
       "  'ehull': 0.0219,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22648.xml target='_blank' >JVASP-22648</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 194.31,\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 7.529,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-22648.zip,https://ndownloader.figshare.com/files/22948787',\n",
       "   'OPT-Bandst,JVASP-22648.zip,https://ndownloader.figshare.com/files/23837993',\n",
       "   'TBMBJ,JVASP-22648.zip,https://ndownloader.figshare.com/files/23620964',\n",
       "   'DFT-SCF,JVASP-22648.zip,https://ndownloader.figshare.com/files/23286560'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 1.207,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568971',\n",
       "  'search': '-Ag-Se'},\n",
       " {'jid': 'JVASP-98735',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'Ba3Li4Sn8',\n",
       "  'formation_energy_peratom': -0.60477,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.379012164958708,\n",
       "     1.98717e-11,\n",
       "     -2.2989754908704847],\n",
       "    [-0.3412797438651556, 6.775690541832724, -0.9469555578064912],\n",
       "    [-0.0351828583194708, -0.0254257085003033, 9.901849955441376]],\n",
       "   'coords': [[4.198008679358301, 2.1316054867902605, 1.6488210388012254],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.8045413206416996, 4.618654513209741, 5.007088961198778],\n",
       "    [1.298042054268769, 0.8997365191793736, 3.6016991792961024],\n",
       "    [4.70450794573123, 5.850523480820627, 3.054210820703895],\n",
       "    [1.2060274806597806, 3.387844999999998, -0.9696276788227662],\n",
       "    [4.83170251934022, 3.387845000000001, -2.276312321177233],\n",
       "    [3.647274887684935, 1.2880574519609727, 5.3625542426911865],\n",
       "    [2.355275112315064, 5.462202548039029, 1.2933557573088084],\n",
       "    [0.6122337189943691, 1.28805745196098, 6.456375846042843],\n",
       "    [5.346158141250581, 3.706384759770331, 4.834610308600717],\n",
       "    [0.6563918587494211, 3.043875240229669, 1.8212996913992796],\n",
       "    [3.021320224653738, 5.397675018682376, -1.6161586799121148],\n",
       "    [2.981229775346264, 1.3525849813176227, 8.272068679912117],\n",
       "    [5.390316281005631, 5.462202548039019, 0.19953415395715748]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn'],\n",
       "   'abc': [6.78064, 6.85005, 9.901945],\n",
       "   'angles': [98.0828, 110.0225, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.08237,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '240016',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98735.xml target='_blank' >JVASP-98735</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.4,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 15,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-30254',\n",
       "  'search': '-Ba-Li-Sn'},\n",
       " {'jid': 'JVASP-64956',\n",
       "  'spg_number': '119',\n",
       "  'spg_symbol': 'I-4m2',\n",
       "  'formula': 'ZrBe2Nb',\n",
       "  'formation_energy_peratom': 0.11689,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.8576796143019116,\n",
       "     1.8576796143019116,\n",
       "     4.317044684626429],\n",
       "    [1.8576796143019116, -1.8576796143019116, 4.317044684626429],\n",
       "    [1.8576796143019116, 1.8576796143019116, -4.317044684626429]],\n",
       "   'coords': [[1.1102230246251565e-16, 1.8576799999999998, 2.15852],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.85768, 0.0, 2.15852],\n",
       "    [0.0, 0.0, 4.31704]],\n",
       "   'elements': ['Zr', 'Be', 'Be', 'Nb'],\n",
       "   'abc': [5.053591, 5.053591, 5.053591],\n",
       "   'angles': [136.8651, 136.8651, 62.6456],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -4.37002,\n",
       "  'epsx': 93.0951,\n",
       "  'epsy': 93.0951,\n",
       "  'epsz': 129.2834,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 43.832,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.3055,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Zr',\n",
       "    'c',\n",
       "    '-13.797',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-13.797',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '27.594'],\n",
       "   ['Be',\n",
       "    'a',\n",
       "    '-1.879',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-1.879',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '3.759'],\n",
       "   ['Be',\n",
       "    'd',\n",
       "    '-1.068',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-1.068',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '2.136'],\n",
       "   ['Nb',\n",
       "    'b',\n",
       "    '-21.916',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-21.916',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '43.832']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64956.xml target='_blank' >JVASP-64956</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '119',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.633,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64956.zip,https://ndownloader.figshare.com/files/24864356',\n",
       "   'OPT-Bandst,JVASP-64956.zip,https://ndownloader.figshare.com/files/23975936',\n",
       "   'DFT-SCF,JVASP-64956.zip,https://ndownloader.figshare.com/files/23489450'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-a53ad6a58b2af370',\n",
       "  'search': '-Be-Nb-Zr'},\n",
       " {'jid': 'JVASP-18825',\n",
       "  'spg_number': '227',\n",
       "  'spg_symbol': 'Fd-3m',\n",
       "  'formula': 'AlFe2',\n",
       "  'formation_energy_peratom': -0.11407,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.079373809661257,\n",
       "     -9.149665e-10,\n",
       "     2.355226930890155],\n",
       "    [1.3597916003167558, 3.846070149336022, 2.355226930890155],\n",
       "    [3.5351582e-09, 2.4997339e-09, 4.710454849534162]],\n",
       "   'coords': [[4.759265, 3.36531125, 8.24329625],\n",
       "    [0.679895, 0.48075875, 1.17761375],\n",
       "    [2.71958, 1.923035, 4.710455],\n",
       "    [2.71958, 1.923035, 2.35523],\n",
       "    [0.679895, 1.923035, 3.53284],\n",
       "    [2.039685, 0.0, 3.53284]],\n",
       "   'elements': ['Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe'],\n",
       "   'abc': [4.710453, 4.710456, 4.71045],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.181,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -3.91023,\n",
       "  'epsx': 229.2067,\n",
       "  'epsy': 229.2066,\n",
       "  'epsz': 229.2067,\n",
       "  'mepsx': 375.6806,\n",
       "  'mepsy': 375.6809,\n",
       "  'mepsz': 375.6807,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 6.429,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '57792',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -10.25,\n",
       "  'p-Seebeck': -10.26,\n",
       "  'n-powerfact': 348.85999999999996,\n",
       "  'p-powerfact': 349.10999999999996,\n",
       "  'ncond': 3322097.403333334,\n",
       "  'pcond': 3316139.6333333333,\n",
       "  'nkappa': 4885313133333333.0,\n",
       "  'pkappa': 4881636033333334.0,\n",
       "  'ehull': 0.1331,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-18825.xml target='_blank' >JVASP-18825</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '227',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.232,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-18825.zip,https://ndownloader.figshare.com/files/24261080',\n",
       "   'OPT-Bandst,JVASP-18825.zip,https://ndownloader.figshare.com/files/23832437',\n",
       "   'TBMBJ,JVASP-18825.zip,https://ndownloader.figshare.com/files/23619020',\n",
       "   'DFT-SCF,JVASP-18825.zip,https://ndownloader.figshare.com/files/23265710'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-31184',\n",
       "  'search': '-Al-Fe'},\n",
       " {'jid': 'JVASP-64334',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BaCaBr',\n",
       "  'formation_energy_peratom': -0.27647,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.185482582226828, 4.185482582226828],\n",
       "    [4.185482582226828, -0.0, 4.185482582226828],\n",
       "    [4.185482582226828, 4.185482582226828, -0.0]],\n",
       "   'coords': [[6.27822, 6.27822, 6.27822],\n",
       "    [4.18548, 4.18548, 4.18548],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ca', 'Br'],\n",
       "   'abc': [5.919163, 5.919163, 5.919163],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[-4.3, 16.2, 16.2, 0.0, -0.0, 0.0],\n",
       "   [16.2, -4.3, 16.2, 0.0, 0.0, 0.0],\n",
       "   [16.2, 16.2, -4.3, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, -24.7, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, -24.7, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, -24.7]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.06252,\n",
       "  'epsx': 37.5169,\n",
       "  'epsy': 37.5169,\n",
       "  'epsz': 37.5169,\n",
       "  'mepsx': 148.6236,\n",
       "  'mepsy': 148.1182,\n",
       "  'mepsz': 148.8592,\n",
       "  'modes': [-73.53,\n",
       "   -50.33,\n",
       "   -31.18,\n",
       "   -27.96,\n",
       "   -20.31,\n",
       "   -0.05,\n",
       "   -0.05,\n",
       "   36.14,\n",
       "   81.35,\n",
       "   106.87],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9078,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64334.xml target='_blank' >JVASP-64334</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.914,\n",
       "  'poisson': 2.92,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64334.zip,https://ndownloader.figshare.com/files/23078321',\n",
       "   'OPT-LOPTICS,JVASP-64334.zip,https://ndownloader.figshare.com/files/24861857',\n",
       "   'OPT-Bandst,JVASP-64334.zip,https://ndownloader.figshare.com/files/23978171',\n",
       "   'TBMBJ,JVASP-64334.zip,https://ndownloader.figshare.com/files/23686358',\n",
       "   'DFT-SCF,JVASP-64334.zip,https://ndownloader.figshare.com/files/23473322'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 9.37,\n",
       "  'shear_modulus_gv': -18.92,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-3a85f6850ac67aad',\n",
       "  'search': '-Ba-Br-Ca'},\n",
       " {'jid': 'JVASP-64739',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4LiNb',\n",
       "  'formation_energy_peratom': 0.9401,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.107075579345732, 5.107075579345732],\n",
       "    [5.107075579345732, 0.0, 5.107075579345732],\n",
       "    [5.107075579345732, 5.107075579345732, -0.0]],\n",
       "   'coords': [[6.392580736515215, 3.821584370564772, 3.821584370564772],\n",
       "    [6.392580736515215, 6.392580736515215, 6.392580736515215],\n",
       "    [3.821584370564772, 6.392580736515215, 3.821584370564772],\n",
       "    [3.821584370564772, 3.821584370564772, 6.392580736515215],\n",
       "    [2.55354, 2.55354, 2.55354],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Li', 'Nb'],\n",
       "   'abc': [7.222502, 7.222502, 7.222502],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.116,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[15.0, 9.6, 9.6, -0.0, 0.0, 0.0],\n",
       "   [9.6, 15.0, 9.6, -0.0, 0.0, -0.0],\n",
       "   [9.6, 9.6, 15.0, 0.0, 0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 1.8, -0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 1.8, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 0.0, 1.8]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -0.21627,\n",
       "  'epsx': 180.6127,\n",
       "  'epsy': 180.6127,\n",
       "  'epsz': 180.6127,\n",
       "  'mepsx': 240.0305,\n",
       "  'mepsy': 242.6101,\n",
       "  'mepsz': 236.2266,\n",
       "  'modes': [-60.66,\n",
       "   -47.96,\n",
       "   -35.4,\n",
       "   -29.19,\n",
       "   -0.26,\n",
       "   4.59,\n",
       "   23.56,\n",
       "   28.65,\n",
       "   36.85,\n",
       "   43.99,\n",
       "   48.11,\n",
       "   60.4,\n",
       "   72.77,\n",
       "   86.44,\n",
       "   102.6,\n",
       "   106.15,\n",
       "   119.65,\n",
       "   123.99,\n",
       "   125.76,\n",
       "   132.4],\n",
       "  'magmom_outcar': 2.6830000000000003,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9501,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64739.xml target='_blank' >JVASP-64739</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.046,\n",
       "  'poisson': 0.41,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64739.zip,https://ndownloader.figshare.com/files/23078651',\n",
       "   'OPT-LOPTICS,JVASP-64739.zip,https://ndownloader.figshare.com/files/24863177',\n",
       "   'OPT-Bandst,JVASP-64739.zip,https://ndownloader.figshare.com/files/23974916',\n",
       "   'TBMBJ,JVASP-64739.zip,https://ndownloader.figshare.com/files/23686685',\n",
       "   'DFT-SCF,JVASP-64739.zip,https://ndownloader.figshare.com/files/23488640'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 11.4,\n",
       "  'shear_modulus_gv': 2.16,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-cca31c4ef3abd326',\n",
       "  'search': '-Ba-Li-Nb'},\n",
       " {'jid': 'JVASP-64994',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BeCo4Ru',\n",
       "  'formation_energy_peratom': 0.23432,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 3.267459721504719, 3.267459721504719],\n",
       "    [3.267459721504719, -0.0, 3.267459721504719],\n",
       "    [3.267459721504719, 3.267459721504719, -0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.088088666845297, 2.4468346006147166, 2.4468346006147166],\n",
       "    [4.088088666845297, 4.088088666845297, 4.088088666845297],\n",
       "    [2.4468346006147166, 4.088088666845297, 2.4468346006147166],\n",
       "    [2.4468346006147166, 2.4468346006147166, 4.088088666845297],\n",
       "    [1.63373, 1.63373, 1.63373]],\n",
       "   'elements': ['Be', 'Co', 'Co', 'Co', 'Co', 'Ru'],\n",
       "   'abc': [4.620886, 4.620886, 4.620886],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.635,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[255.2, 168.4, 168.4, -0.0, -0.0, 0.0],\n",
       "   [168.4, 255.2, 168.4, 0.0, 0.0, -0.0],\n",
       "   [168.4, 168.4, 255.2, -0.0, -0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 70.2, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, -0.0, 70.2, -0.0],\n",
       "   [0.0, -0.0, -0.0, -0.0, -0.0, 70.2]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -4.08737,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.6,\n",
       "   -0.6,\n",
       "   10.93,\n",
       "   48.1,\n",
       "   95.82,\n",
       "   118.38,\n",
       "   136.36,\n",
       "   159.07,\n",
       "   169.65,\n",
       "   172.24,\n",
       "   172.41,\n",
       "   178.02,\n",
       "   202.35,\n",
       "   208.19,\n",
       "   210.63,\n",
       "   215.71,\n",
       "   264.52,\n",
       "   291.18,\n",
       "   363.18,\n",
       "   377.69,\n",
       "   437.59],\n",
       "  'magmom_outcar': 7.645,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.3454,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64994.xml target='_blank' >JVASP-64994</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.231,\n",
       "  'poisson': 0.37,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64994.zip,https://ndownloader.figshare.com/files/23079077',\n",
       "   'OPT-LOPTICS,JVASP-64994.zip,https://ndownloader.figshare.com/files/24890222',\n",
       "   'OPT-Bandst,JVASP-64994.zip,https://ndownloader.figshare.com/files/23976221',\n",
       "   'TBMBJ,JVASP-64994.zip,https://ndownloader.figshare.com/files/23686898',\n",
       "   'DFT-SCF,JVASP-64994.zip,https://ndownloader.figshare.com/files/23489594'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 197.33,\n",
       "  'shear_modulus_gv': 59.48,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ed271f1de35b0bf4',\n",
       "  'search': '-Be-Co-Ru'},\n",
       " {'jid': 'JVASP-42544',\n",
       "  'spg_number': '8',\n",
       "  'spg_symbol': 'Cm',\n",
       "  'formula': 'V6O11F',\n",
       "  'formation_energy_peratom': -2.60109,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-4.631695804407675,\n",
       "     4.631695804407675,\n",
       "     2.8837201730186046],\n",
       "    [-0.04182241377797, 4.591806988901954, -2.8840716787255345],\n",
       "    [-4.591806988901954, 0.04182241377797, -2.8840716787255345]],\n",
       "   'coords': [[-6.962066122875085, 6.962066122875085, -1.4521813348486983],\n",
       "    [-4.6932202352975105, 4.6932202352975105, -0.03730427203209864],\n",
       "    [-4.53540598938793, 4.53540598938793, -2.770069198320102],\n",
       "    [-2.2828495309752026, 2.2828495309752026, -1.4422616043361216],\n",
       "    [-2.3974940735986507, 2.3974940735986507, 1.4263329930322768],\n",
       "    [-4.578093002808081, 4.578093002808081, 2.7850467579578617],\n",
       "    [-3.257426777197384, 5.976074751295078, -2.8654016734621455],\n",
       "    [-3.2829481197439807, 6.012140947114736, -0.006308425677756266],\n",
       "    [-3.230107238020833, 1.4048911866132987, -2.8798595427553058],\n",
       "    [-3.686155151009364, 3.686155151009364, -1.42440697417269],\n",
       "    [-3.7521448512328095, 3.7521448512328095, -4.318082907475256],\n",
       "    [-5.560707766566333, 5.560707766566333, 1.4520369125185193],\n",
       "    [-5.566584565144621, 5.5665845651446215, -1.4690213556589269],\n",
       "    [-1.4048911866132987, 3.230107238020833, -2.8798595427553058],\n",
       "    [-5.976074751295078, 3.257426777197384, -2.8654016734621455],\n",
       "    [-6.012140947114735, 3.2829481197439807, -0.006308425677756353],\n",
       "    [-3.703902207188016, 3.703902207188016, 1.430740766074932],\n",
       "    [-5.55628211370114, 5.55628211370114, -4.311178963369267]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F'],\n",
       "   'abc': [7.156894, 5.422576, 5.422576],\n",
       "   'angles': [72.7861, 70.202, 70.202],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.993,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -6.48411,\n",
       "  'epsx': 173.2551,\n",
       "  'epsy': 173.2551,\n",
       "  'epsz': 180.3288,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 6.533,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -23.92,\n",
       "  'p-Seebeck': -24.223333333333333,\n",
       "  'n-powerfact': 350.51,\n",
       "  'p-powerfact': 358.30333333333334,\n",
       "  'ncond': 310171.8166666667,\n",
       "  'pcond': 306922.55666666664,\n",
       "  'nkappa': 449329246666666.5,\n",
       "  'pkappa': 448505246666666.56,\n",
       "  'ehull': 0.0138,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42544.xml target='_blank' >JVASP-42544</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '8',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.559,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-42544.zip,https://ndownloader.figshare.com/files/24809852',\n",
       "   'OPT-Bandst,JVASP-42544.zip,https://ndownloader.figshare.com/files/23938637',\n",
       "   'DFT-SCF,JVASP-42544.zip,https://ndownloader.figshare.com/files/23366723'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-849526',\n",
       "  'search': '-F-O-V'},\n",
       " {'jid': 'JVASP-98239',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'NaGe2P3O12',\n",
       "  'formation_energy_peratom': -2.12074,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.12,\n",
       "  'atoms': {'lattice_mat': [[7.176688315920869,\n",
       "     0.0177224084098694,\n",
       "     4.786576667369656],\n",
       "    [2.570251566245478, 6.7006695295343786, 4.786576688431767],\n",
       "    [0.0257113857983894, 0.0177223767692675, 8.626441893666197]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.886325, 3.3680549999999996, 9.0998],\n",
       "    [3.4383027623108315, 2.369959593378214, 6.403149089851986],\n",
       "    [6.334347237689163, 4.366150406621787, 11.796450910148012],\n",
       "    [1.4012690766116584, 0.9658693025598856, 2.609582527435094],\n",
       "    [8.371380923388339, 5.770240697440114, 15.590017472564904],\n",
       "    [3.194491862466583, 3.6214080707718943, 12.089897037623183],\n",
       "    [6.342549401518309, 6.480660261592691, 9.341208004175556],\n",
       "    [7.580585442139586, 1.6968005958575367, 10.447040497105418],\n",
       "    [6.578158137533417, 3.1147019292281084, 6.109702962376815],\n",
       "    [3.430100598481694, 0.2554497384073079, 8.85839199582444],\n",
       "    [2.1920645578604123, 5.039309404142464, 7.752559502894588],\n",
       "    [5.585875260556483, 5.627907257141214, 12.97208614806508],\n",
       "    [5.268662879401571, 6.644854117351222, 8.262202999933175],\n",
       "    [2.1475878542789246, 5.383933110061105, 9.243766239009986],\n",
       "    [7.351284813380678, 4.176727718546307, 6.89635381128868],\n",
       "    [4.50398712059843, 0.09125588264878254, 9.937397000066825],\n",
       "    [1.7632976375917384, 1.5166912296599446, 6.377656446317271],\n",
       "    [2.962552974292013, 3.5184166704825106, 4.992806334902613],\n",
       "    [4.18677473944352, 1.1082027428587864, 5.227513851934926],\n",
       "    [8.00935236240826, 5.219418770340053, 11.821943553682727],\n",
       "    [6.81009702570799, 3.2176933295174885, 13.206793665097388],\n",
       "    [6.63248016934559, 0.7329608492955199, 11.18619439548287],\n",
       "    [6.993284742227069, 3.131745488096536, 10.50213235615811],\n",
       "    [7.642623984735701, 5.9375723018317, 8.717427051437665],\n",
       "    [3.14016983065441, 6.003149150704479, 7.013405604517132],\n",
       "    [7.073312963928126, 1.706469396273134, 6.491730205121169],\n",
       "    [2.130026015264303, 0.7985376981682988, 9.482172948562337],\n",
       "    [2.4213651866193198, 2.5593822814536926, 11.303246188711318],\n",
       "    [4.66729907446673, 3.4569124418584183, 11.63076428272387],\n",
       "    [5.763143222220999, 5.421200393439053, 10.315299358876556],\n",
       "    [2.779365257772933, 3.604364511903467, 7.69746764384189],\n",
       "    [5.10535092553327, 3.279197558141581, 6.568835717276129],\n",
       "    [4.009506777779001, 1.3149096065609496, 7.884300641123447],\n",
       "    [2.6993370360718734, 5.029640603726869, 11.707869794878834],\n",
       "    [7.625062145721078, 1.3521768899388964, 8.955833760990018]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [8.626502, 8.626501, 8.626497],\n",
       "   'angles': [56.1273, 56.1273, 56.1273],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
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       "    '',\n",
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       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.9857,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '164019',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': -0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98239.xml target='_blank' >JVASP-98239</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.642,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-542919',\n",
       "  'search': '-Ge-Na-O-P'},\n",
       " {'jid': 'JVASP-98505',\n",
       "  'spg_number': '191',\n",
       "  'spg_symbol': 'P6/mmm',\n",
       "  'formula': 'Sm2Co7B3',\n",
       "  'formation_energy_peratom': -0.376,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.061379960924356, -0.0, 0.0],\n",
       "    [-2.530689980462178, 4.383283639865587, 0.0],\n",
       "    [-0.0, -0.0, 12.778824517255675]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 6.38941],\n",
       "    [0.0, 0.0, 3.323876298168588],\n",
       "    [0.0, 0.0, 9.454943701831413],\n",
       "    [-1.265345, 2.19164, 7.870127837438159],\n",
       "    [1.265345, 2.19164, 7.870127837438159],\n",
       "    [2.53069, 0.0, 7.870127837438159],\n",
       "    [-1.265345, 2.19164, 4.9086921625618425],\n",
       "    [1.265345, 2.19164, 4.9086921625618425],\n",
       "    [2.53069, 0.0, 4.9086921625618425],\n",
       "    [-1.265345, 2.19164, 10.804929847174476],\n",
       "    [2.53069, 0.0, 10.804929847174476],\n",
       "    [-1.265345, 2.19164, 1.9738901528255237],\n",
       "    [1.265345, 2.19164, 1.9738901528255237],\n",
       "    [2.53069, 0.0, 1.9738901528255237],\n",
       "    [2.5306925306899757, 1.4610918722400141, 0.0],\n",
       "    [-2.530689975520488e-06, 2.922188127759986, 0.0],\n",
       "    [1.265345, 2.19164, 10.804929847174476],\n",
       "    [2.5306925306899757, 1.4610918722400141, 9.358622249697598],\n",
       "    [-2.530689975520488e-06, 2.922188127759986, 6.38941],\n",
       "    [2.5306925306899757, 1.4610918722400141, 6.38941],\n",
       "    [-2.530689975520488e-06, 2.922188127759986, 3.420197750302404],\n",
       "    [2.5306925306899757, 1.4610918722400141, 3.420197750302404],\n",
       "    [-2.530689975520488e-06, 2.922188127759986, 9.358622249697598]],\n",
       "   'elements': ['Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Sm',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B'],\n",
       "   'abc': [5.06138, 5.061377, 12.77882],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.492,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.75591,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 6.741999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '75904,613300,613292',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98505.xml target='_blank' >JVASP-98505</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '191',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 8.735,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-505207',\n",
       "  'search': '-B-Co-Sm'},\n",
       " {'jid': 'JVASP-65109',\n",
       "  'spg_number': '107',\n",
       "  'spg_symbol': 'I4mm',\n",
       "  'formula': 'BeInSn',\n",
       "  'formation_energy_peratom': 0.4269,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.5799257690088346,\n",
       "     1.5799257690088346,\n",
       "     6.456535966799869],\n",
       "    [1.5799257690088346, -1.5799257690088346, 6.456535966799869],\n",
       "    [1.5799257690088346, 1.5799257690088346, -6.456535966799869]],\n",
       "   'coords': [[-6.690459534380624e-20,\n",
       "     6.690459534380624e-20,\n",
       "     0.017315924644739536],\n",
       "    [2.3105255969309742e-17, -2.3105255969309742e-17, 4.682807512070298],\n",
       "    [1.0710140845251478e-16, -1.0710140845251478e-16, 8.212969476364934]],\n",
       "   'elements': ['Be', 'In', 'Sn'],\n",
       "   'abc': [6.832223, 6.832223, 6.832223],\n",
       "   'angles': [153.259, 153.259, 38.1775],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[96.9, 24.2, 20.3, 0.0, -0.0, 0.0],\n",
       "   [24.2, 96.9, 20.3, 0.0, -0.0, 0.0],\n",
       "   [20.3, 20.3, 56.8, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, -14.0, 0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 0.4, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 0.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -0.35577,\n",
       "  'epsx': 218.295,\n",
       "  'epsy': 218.295,\n",
       "  'epsz': 87.4915,\n",
       "  'mepsx': 250.9581,\n",
       "  'mepsy': 250.9637,\n",
       "  'mepsz': 85.3903,\n",
       "  'modes': [-35.09,\n",
       "   -20.9,\n",
       "   -10.4,\n",
       "   -0.83,\n",
       "   -0.25,\n",
       "   58.37,\n",
       "   83.19,\n",
       "   99.96,\n",
       "   131.54,\n",
       "   141.44,\n",
       "   257.34,\n",
       "   259.31],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 42.633,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.4287,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Be',\n",
       "    'a',\n",
       "    '0.197',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.197',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.394'],\n",
       "   ['In',\n",
       "    'a',\n",
       "    '-21.316',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-21.316',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '42.633'],\n",
       "   ['Sn',\n",
       "    'a',\n",
       "    '10.335',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '10.335',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-20.671']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65109.xml target='_blank' >JVASP-65109</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '107',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.247,\n",
       "  'poisson': 0.44,\n",
       "  'raw_files': ['FD-ELAST,JVASP-65109.zip,https://ndownloader.figshare.com/files/23079773',\n",
       "   'OPT-LOPTICS,JVASP-65109.zip,https://ndownloader.figshare.com/files/24891194',\n",
       "   'OPT-Bandst,JVASP-65109.zip,https://ndownloader.figshare.com/files/23977073',\n",
       "   'TBMBJ,JVASP-65109.zip,https://ndownloader.figshare.com/files/23686985',\n",
       "   'DFT-SCF,JVASP-65109.zip,https://ndownloader.figshare.com/files/23490047'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 42.24,\n",
       "  'shear_modulus_gv': 9.75,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-50dbf63cbe8daf30',\n",
       "  'search': '-Be-In-Sn'},\n",
       " {'jid': 'JVASP-43066',\n",
       "  'spg_number': '119',\n",
       "  'spg_symbol': 'I-4m2',\n",
       "  'formula': 'CoSbO4',\n",
       "  'formation_energy_peratom': -1.22434,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.410108161375715,\n",
       "     0.1241547579272447,\n",
       "     -1.57477e-11],\n",
       "    [2.4793619640592595, 4.8101393923510205, -6.855251e-10],\n",
       "    [-3.944735062284226, -2.4671465756555415, 2.7634995525346993]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.7050525000000007, 0.06207249999999975, 1.38175],\n",
       "    [1.0111840466557236, -0.9973190903942263, 1.3817500000010206],\n",
       "    [1.6057134057690219, 1.0042570161185091, -2.9597085000000004e-13],\n",
       "    [4.398920953344278, 1.1214640903942257, 1.3817499999989795],\n",
       "    [6.283756594230979, 3.930032983881492, 2.9597085000000004e-13]],\n",
       "   'elements': ['Co', 'Sb', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [5.411534, 5.411531, 5.411537],\n",
       "   'angles': [137.6648, 137.6648, 61.4168],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.776,\n",
       "  'spillage': 0.357,\n",
       "  'elastic_tensor': [[355.1, 78.2, 79.9, -0.0, -0.0, 0.0],\n",
       "   [78.2, 355.1, 79.9, 0.0, -0.0, -0.0],\n",
       "   [79.9, 79.9, 231.5, 0.0, 0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 49.9, 0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 48.3, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 0.0, 48.3]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 0.2811,\n",
       "  'maxdiff_bz': 0.3165,\n",
       "  'encut': 1200,\n",
       "  'optb88vdw_total_energy': -4.449,\n",
       "  'epsx': 13.7271,\n",
       "  'epsy': 23.0181,\n",
       "  'epsz': 28.9872,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.04,\n",
       "   0.03,\n",
       "   0.03,\n",
       "   74.46,\n",
       "   174.43,\n",
       "   187.55,\n",
       "   191.64,\n",
       "   195.81,\n",
       "   199.76,\n",
       "   243.6,\n",
       "   278.54,\n",
       "   284.94,\n",
       "   334.93,\n",
       "   422.27,\n",
       "   423.38,\n",
       "   506.49,\n",
       "   529.74,\n",
       "   551.06,\n",
       "   551.19,\n",
       "   586.65,\n",
       "   612.93,\n",
       "   614.88,\n",
       "   619.37,\n",
       "   745.4,\n",
       "   746.52],\n",
       "  'magmom_outcar': 0.754,\n",
       "  'max_efg': 93.46,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -14.780000000000001,\n",
       "  'p-Seebeck': -14.523333333333333,\n",
       "  'n-powerfact': 80.00333333333334,\n",
       "  'p-powerfact': 78.39999999999999,\n",
       "  'ncond': 1285964.29,\n",
       "  'pcond': 1282727.6333333335,\n",
       "  'nkappa': 1899769820000000.8,\n",
       "  'pkappa': 1891066856666666.8,\n",
       "  'ehull': 0.0597,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Co',\n",
       "    'a',\n",
       "    '-32.12',\n",
       "    '-37.459',\n",
       "    '-0.0',\n",
       "    '-37.459',\n",
       "    '4.346',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '27.773'],\n",
       "   ['Sb',\n",
       "    'c',\n",
       "    '-64.8',\n",
       "    '-75.572',\n",
       "    '0.0',\n",
       "    '-75.572',\n",
       "    '8.768',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '56.032'],\n",
       "   ['O',\n",
       "    'f',\n",
       "    '36.781',\n",
       "    '42.895',\n",
       "    '53.983',\n",
       "    '42.895',\n",
       "    '-4.976',\n",
       "    '-86.315',\n",
       "    '53.983',\n",
       "    '-86.315',\n",
       "    '-31.805'],\n",
       "   ['O',\n",
       "    'e',\n",
       "    '20.699',\n",
       "    '24.14',\n",
       "    '58.452',\n",
       "    '24.14',\n",
       "    '-2.8',\n",
       "    '-93.46',\n",
       "    '58.452',\n",
       "    '-93.46',\n",
       "    '-17.898']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43066.xml target='_blank' >JVASP-43066</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '119',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.718,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['FD-ELAST,JVASP-43066.zip,https://ndownloader.figshare.com/files/23074919',\n",
       "   'OPT-LOPTICS,JVASP-43066.zip,https://ndownloader.figshare.com/files/24811853',\n",
       "   'OPT-Bandst,JVASP-43066.zip,https://ndownloader.figshare.com/files/23944037',\n",
       "   'DFT-SCF,JVASP-43066.zip,https://ndownloader.figshare.com/files/23369123'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 157.52,\n",
       "  'shear_modulus_gv': 76.21,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-774401',\n",
       "  'search': '-Co-O-Sb'},\n",
       " {'jid': 'JVASP-12049',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'YBrO',\n",
       "  'formation_energy_peratom': -3.12782,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.647,\n",
       "  'atoms': {'lattice_mat': [[1.9176201247184994,\n",
       "     1.1071386338541038,\n",
       "     9.908901147272605],\n",
       "    [-1.9176201247184994, 1.1071386338541038, 9.908901147272605],\n",
       "    [1e-16, -2.2142772677082077, 9.908901147272605]],\n",
       "   'coords': [[1.5692928008441406e-17,\n",
       "     1.8708211150670198e-17,\n",
       "     8.481375548201802],\n",
       "    [1.0904840036936729e-16, 5.662930285434367e-17, 21.2453244517982],\n",
       "    [1.2634668908178788e-17, -1.3288041953350747e-18, 3.3501935261321907],\n",
       "    [2.5918380733442003e-17, -8.788094650237015e-17, 26.37650647386783],\n",
       "    [-2.070921015235796e-17, -2.971964848855575e-18, 10.76540556568006],\n",
       "    [-7.659406639486465e-17, -3.271282360864621e-17, 18.961294434319942]],\n",
       "   'elements': ['Y', 'Y', 'Br', 'Br', 'O', 'O'],\n",
       "   'abc': [10.153291, 10.153291, 10.153292],\n",
       "   'angles': [21.7733, 21.7733, 21.7733],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[121.0, 42.8, 14.2, 0.0, -1.6, -0.0],\n",
       "   [42.8, 121.0, 14.2, -0.0, 1.6, 0.0],\n",
       "   [14.2, 14.2, 42.8, -0.0, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 39.1, 0.0, -1.6],\n",
       "   [-1.6, 1.6, 0.0, 0.0, 8.5, 0.0],\n",
       "   [-0.0, 0.0, 0.0, -1.6, 0.0, 8.5]],\n",
       "  'effective_masses_300K': {'p': [1.88, 1.88, 8.81],\n",
       "   'n': [0.84, 0.84, 409.23]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -5.45078,\n",
       "  'epsx': 4.2324,\n",
       "  'epsy': 4.2324,\n",
       "  'epsz': 4.2439,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.04,\n",
       "   0.01,\n",
       "   0.04,\n",
       "   12.34,\n",
       "   12.34,\n",
       "   29.07,\n",
       "   74.87,\n",
       "   74.87,\n",
       "   76.57,\n",
       "   76.57,\n",
       "   118.43,\n",
       "   122.08,\n",
       "   122.08,\n",
       "   122.73,\n",
       "   122.73,\n",
       "   124.95,\n",
       "   148.61,\n",
       "   148.61,\n",
       "   148.77,\n",
       "   148.77,\n",
       "   184.72,\n",
       "   197.22,\n",
       "   266.38,\n",
       "   266.56,\n",
       "   361.79,\n",
       "   361.79,\n",
       "   361.84,\n",
       "   361.84,\n",
       "   420.41,\n",
       "   420.41,\n",
       "   420.45,\n",
       "   420.45,\n",
       "   458.73,\n",
       "   458.73,\n",
       "   493.53,\n",
       "   561.31],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 49.784,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 9.57635758,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 4.0524429,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 5.52391468,\n",
       "  'max_ir_mode': 488.43,\n",
       "  'min_ir_mode': 122.19,\n",
       "  'n-Seebeck': -297.9633333333333,\n",
       "  'p-Seebeck': 369.5733333333333,\n",
       "  'n-powerfact': 1706.8100000000002,\n",
       "  'p-powerfact': 1525.9266666666665,\n",
       "  'ncond': 21444.726666666666,\n",
       "  'pcond': 10827.243333333334,\n",
       "  'nkappa': 121078053759999.98,\n",
       "  'pkappa': 103125607333333.33,\n",
       "  'ehull': 0.0096,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Y',\n",
       "    'c',\n",
       "    '-1.762',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-1.766',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '3.527'],\n",
       "   ['Br',\n",
       "    'c',\n",
       "    '-24.892',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-24.892',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '49.784'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '8.685',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '8.686',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-17.371']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-12049.xml target='_blank' >JVASP-12049</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 37.02,\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.863,\n",
       "  'poisson': 0.29,\n",
       "  'raw_files': ['FD-ELAST,JVASP-12049.zip,https://ndownloader.figshare.com/files/22992047',\n",
       "   'DFPT,JVASP-12049.zip,https://ndownloader.figshare.com/files/22947113',\n",
       "   'OPT-LOPTICS,JVASP-12049.zip,https://ndownloader.figshare.com/files/24241625',\n",
       "   'OPT-Bandst,JVASP-12049.zip,https://ndownloader.figshare.com/files/23779958',\n",
       "   'TBMBJ,JVASP-12049.zip,https://ndownloader.figshare.com/files/23579255',\n",
       "   'DFT-SCF,JVASP-12049.zip,https://ndownloader.figshare.com/files/23199128'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 47.47,\n",
       "  'shear_modulus_gv': 25.46,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-754031',\n",
       "  'search': '-Br-O-Y'},\n",
       " {'jid': 'JVASP-97814',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'Sn2BF7',\n",
       "  'formation_energy_peratom': -2.65345,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.39,\n",
       "  'atoms': {'lattice_mat': [[5.382597739169287, 0.0, -0.0034015787004885],\n",
       "    [0.0, 8.250981418493943, 0.0],\n",
       "    [0.0094587836146192, 0.0, 13.995064531278803]],\n",
       "   'coords': [[1.3473976767846008, 0.13835887815092213, 2.664547165132359],\n",
       "    [4.0446623232154, 8.112621121849077, 11.327112834867641],\n",
       "    [4.0434276767846, 3.987131121849079, 9.66037716513236],\n",
       "    [4.037515389062568, 5.847336785964302, 0.7260419988277459],\n",
       "    [4.0411146109374325, 1.7218467859643025, 6.266388001172254],\n",
       "    [1.3545446109374346, 2.4036432140356965, 13.265618001172253],\n",
       "    [1.3509453890625664, 6.529133214035698, 7.725271998827748],\n",
       "    [1.348632323215401, 4.263848878150923, 4.331282834867646],\n",
       "    [4.040578541092537, 6.628025693815547, 5.25725775511331],\n",
       "    [4.0380514589074625, 2.5025356938155507, 1.7351722448866909],\n",
       "    [1.3514814589074613, 1.6229543061844482, 8.73440224488669],\n",
       "    [1.3540085410925393, 5.748444306184453, 12.25648775511331],\n",
       "    [2.687603920474412, 6.80786835419958, 2.086677912951645],\n",
       "    [4.041390050852755, 6.4519615849396335, 6.671165761759752],\n",
       "    [4.037239949147246, 2.326471584939627, 0.3212642382402454],\n",
       "    [1.3506699491472463, 1.7990184150603705, 7.32049423824025],\n",
       "    [5.207332226803159, 7.356293735328526, 4.9081981263676235],\n",
       "    [2.871297773196841, 3.230803735328526, 2.0842318736323726],\n",
       "    [0.18472777319684236, 0.894686264671477, 9.08346187363237],\n",
       "    [2.520762226803155, 5.020176264671474, 11.90742812636763],\n",
       "    [1.3535190272125732, 7.0072880001404965, 11.613954622837134],\n",
       "    [1.3519709727874272, 2.881798000140496, 9.376935377162866],\n",
       "    [4.038540972787426, 1.2436919998595042, 2.3777053771628633],\n",
       "    [0.008426079525589138, 2.6823783541995865, 4.909152087048357],\n",
       "    [4.040089027212574, 5.369181999859504, 4.614724622837136],\n",
       "    [0.1869730300213811, 5.019955021565951, 11.908778066494326],\n",
       "    [2.8735430300213762, 7.356514978434049, 4.909548066494324],\n",
       "    [5.205086969978624, 3.2310249784340486, 2.0828819335056754],\n",
       "    [1.3548200508527541, 5.924508415060367, 13.670395761759751],\n",
       "    [2.689521994544889, 2.682281474880505, 4.907360786702846],\n",
       "    [0.0029519945448877013, 1.4432085251194946, 11.906590786702843],\n",
       "    [2.7025380054551134, 5.568698525119491, 9.084299213297157],\n",
       "    [1.3459202577307994, 0.6702078702662192, 0.5373798839239899],\n",
       "    [1.3501097422692008, 4.795697870266222, 6.458450116076014],\n",
       "    [4.046139742269199, 7.580772129733778, 13.454280116076005],\n",
       "    [4.0419502577308, 3.45528212973378, 7.5332098839239965],\n",
       "    [2.704456079525592, 1.4431116458004158, 11.904982087048355],\n",
       "    [5.383633920474408, 5.56860164580042, 9.082507912951646],\n",
       "    [2.5185169699786187, 0.8944650215659524, 9.082111933505674],\n",
       "    [0.006508005455111757, 6.807771474880509, 2.088469213297153]],\n",
       "   'elements': ['Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.382601, 8.25098, 13.995063],\n",
       "   'angles': [90.0, 89.9975, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.22229,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '15263',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated molecule',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97814.xml target='_blank' >JVASP-97814</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.074,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 40,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-27430',\n",
       "  'search': '-B-F-Sn'},\n",
       " {'jid': 'JVASP-97864',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'CaZr4P6O24',\n",
       "  'formation_energy_peratom': -2.92203,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.515,\n",
       "  'atoms': {'lattice_mat': [[7.735302477669896,\n",
       "     -0.0159998414246606,\n",
       "     4.862760317375586],\n",
       "    [2.6788739452845785, 7.256638317168011, 4.862760356352722],\n",
       "    [-0.0230125224931972, -0.015999911491442, 9.136783662994574]],\n",
       "   'coords': [[5.19558, 3.61232, 9.431149999999999],\n",
       "    [3.6572549046712512, 2.5427719402352165, 6.638742853386961],\n",
       "    [8.950020366587756, 6.222661872326921, 16.24630639511449],\n",
       "    [6.7339050953287485, 4.6818680597647795, 12.223557146613032],\n",
       "    [1.4411396334122475, 1.0019781276730773, 2.6159936048855092],\n",
       "    [6.639357083947292, 6.912961000076613, 9.566406927303179],\n",
       "    [7.003202391440219, 3.408392810957157, 6.318607930825677],\n",
       "    [8.060739379311057, 1.8468351948167527, 10.723800425613941],\n",
       "    [2.3304206206889346, 5.37780480518325, 8.138499574386055],\n",
       "    [3.751802916052704, 0.31167899992338777, 9.295893072696822],\n",
       "    [3.3879576085597805, 3.8162471890428415, 12.543692069174325],\n",
       "    [7.605577107783403, 0.5319808023741415, 11.364044900213996],\n",
       "    [8.235277469226132, 1.732005652337775, 9.206132311990574],\n",
       "    [5.703093714552018, 3.053541464687327, 7.102797984576939],\n",
       "    [2.155882530773866, 5.492634347662226, 9.656167688009422],\n",
       "    [8.73856653987713, 4.942490005159289, 12.329823820613564],\n",
       "    [5.3815625069610915, 7.116563522747594, 8.715838975860255],\n",
       "    [7.590077856194662, 4.658354927338064, 6.982038197030394],\n",
       "    [6.9782090987808845, 2.9419778826435925, 10.968649735106615],\n",
       "    [5.009597493038909, 0.10807647725239793, 10.146461024139736],\n",
       "    [6.636446834894742, 3.6711764286099906, 13.974811020211282],\n",
       "    [3.412950901219117, 4.28266211735641, 7.893650264893381],\n",
       "    [4.071024524132795, 0.7543658350006994, 5.785344511598313],\n",
       "    [6.320135475867208, 6.470274164999304, 13.076955488401692],\n",
       "    [7.96257566489979, 2.2151970424047276, 6.361228862349346],\n",
       "    [2.8010821438053335, 2.5662850726619357, 11.880261802969603],\n",
       "    [3.7547131651052537, 3.5534635713900093, 4.8874889797887136],\n",
       "    [2.428584335100206, 5.0094429575952715, 12.501071137650651],\n",
       "    [2.7855828922165973, 6.692659197625855, 7.498255099786007],\n",
       "    [7.923839956304909, 6.944198175274966, 8.732708439086416],\n",
       "    [4.688066285447979, 4.171098535312672, 11.759502015423061],\n",
       "    [3.891943811942986, 1.707833225629288, 8.615985792552737],\n",
       "    [1.652593460122868, 2.2821499948407147, 6.532476179386434],\n",
       "    [2.4673200436950853, 0.2804418247250354, 10.129591560913578],\n",
       "    [6.499216188057004, 5.516806774370713, 10.246314207447256]],\n",
       "   'elements': ['Ca',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'Zr',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [9.136824, 9.136827, 9.136823],\n",
       "   'angles': [57.9889, 57.9889, 57.9889],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.44025,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '151683',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97864.xml target='_blank' >JVASP-97864</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.146,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 35,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-556440',\n",
       "  'search': '-Ca-O-P-Zr'},\n",
       " {'jid': 'JVASP-90860',\n",
       "  'spg_number': '223',\n",
       "  'spg_symbol': 'Pm-3n',\n",
       "  'formula': 'FeH3',\n",
       "  'formation_energy_peratom': 0.46128,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.2932107953892316, 0.0, -0.0],\n",
       "    [0.0, 3.2932107953892316, 0.0],\n",
       "    [-0.0, 0.0, 3.2932107953892316]],\n",
       "   'coords': [[1.646605, 1.646605, 1.646605],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.646605, 0.0, 2.4699075],\n",
       "    [0.0, 0.8233025, 1.646605],\n",
       "    [2.4699075, 1.646605, 0.0],\n",
       "    [1.646605, 0.0, 0.8233025],\n",
       "    [0.0, 2.4699075, 1.646605],\n",
       "    [0.8233025, 1.646605, 0.0]],\n",
       "   'elements': ['Fe', 'Fe', 'H', 'H', 'H', 'H', 'H', 'H'],\n",
       "   'abc': [3.29321, 3.29321, 3.29321],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.156,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[230.9, 170.9, 170.9, 0.0, -0.0, 0.0],\n",
       "   [170.9, 230.9, 170.9, 0.0, -0.0, -0.0],\n",
       "   [170.9, 170.9, 230.9, -0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, -15.1, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, -15.1, -0.0],\n",
       "   [0.0, -0.0, -0.0, -0.0, -0.0, -15.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -3.24741,\n",
       "  'epsx': 155.8409,\n",
       "  'epsy': 155.8409,\n",
       "  'epsz': 155.8409,\n",
       "  'mepsx': 328.8954,\n",
       "  'mepsy': 328.8954,\n",
       "  'mepsz': 328.8954,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.16599999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.4632,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90860.xml target='_blank' >JVASP-90860</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '223',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.474,\n",
       "  'poisson': 0.55,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 190.9,\n",
       "  'shear_modulus_gv': 2.94,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1080476',\n",
       "  'search': '-Fe-H'},\n",
       " {'jid': 'JVASP-90718',\n",
       "  'spg_number': '121',\n",
       "  'spg_symbol': 'I-42m',\n",
       "  'formula': 'FeCu2GeSe4',\n",
       "  'formation_energy_peratom': -0.21206,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.6350500257643255, 0.0, -0.0],\n",
       "    [0.0, 5.6350500257643255, 0.0],\n",
       "    [-2.8175250128821627, -2.8175250128821627, 5.587933282400764]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.8175225, -2.5000000001274003e-06, 2.793965],\n",
       "    [-2.5000000001274003e-06, 2.8175225, 2.793965],\n",
       "    [2.817525, 2.817525, 0.0],\n",
       "    [4.271261274968993, 4.271261274968993, 1.4297957892160496],\n",
       "    [1.3637861663092798, 1.3637861663092798, 1.4297957892160496],\n",
       "    [-1.4537412749689946, 1.4537338336907193, 4.158134210783952],\n",
       "    [1.4537338336907193, -1.4537412749689946, 4.158134210783952]],\n",
       "   'elements': ['Fe', 'Cu', 'Cu', 'Ge', 'Se', 'Se', 'Se', 'Se'],\n",
       "   'abc': [5.63505, 5.63505, 6.863083],\n",
       "   'angles': [114.2384, 114.2384, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.658,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[78.3, 52.9, 50.3, -0.0, 0.0, -0.0],\n",
       "   [52.9, 78.3, 50.3, -0.0, 0.0, 0.0],\n",
       "   [50.3, 50.3, 77.8, 0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 30.8, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, 27.9, -0.0],\n",
       "   [0.0, 0.0, -0.0, -0.0, -0.0, 27.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -1.70168,\n",
       "  'epsx': 138.8324,\n",
       "  'epsy': 138.8324,\n",
       "  'epsz': 85.7927,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.3080000000000003,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0595,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90718.xml target='_blank' >JVASP-90718</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '121',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.348,\n",
       "  'poisson': 0.34,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 60.16,\n",
       "  'shear_modulus_gv': 22.71,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1087471',\n",
       "  'search': '-Cu-Fe-Ge-Se'},\n",
       " {'jid': 'JVASP-42666',\n",
       "  'spg_number': '215',\n",
       "  'spg_symbol': 'P-43m',\n",
       "  'formula': 'Li3SbS4',\n",
       "  'formation_energy_peratom': -0.81948,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.297,\n",
       "  'atoms': {'lattice_mat': [[6.030142847420353, 0.0, 0.0],\n",
       "    [-0.0, 6.030142847420353, 0.0],\n",
       "    [-0.0, 0.0, 6.030142847420353]],\n",
       "   'coords': [[0.0, 0.0, 3.01507],\n",
       "    [0.0, 3.01507, 0.0],\n",
       "    [3.01507, 0.0, 0.0],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.3618880956999981, 1.3618880956999981, 1.3618880956999981],\n",
       "    [1.3618880956999981, 4.668251904300003, 4.668251904300003],\n",
       "    [4.668251904300003, 1.3618880956999981, 4.668251904300003],\n",
       "    [4.668251904300003, 4.668251904300003, 1.3618880956999981]],\n",
       "   'elements': ['Li', 'Li', 'Li', 'Sb', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [6.03014, 6.03014, 6.03014],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[26.0, 2.3, 2.3, 0.0, 0.0, 0.0],\n",
       "   [2.3, 26.0, 2.3, 0.0, 0.0, -0.0],\n",
       "   [2.3, 2.3, 26.0, -0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 3.8, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, 3.8, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -0.0, 3.8]],\n",
       "  'effective_masses_300K': {'p': [2.47, 2.47, 2.47], 'n': [0.75, 0.75, 0.75]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -2.68563,\n",
       "  'epsx': 4.2468,\n",
       "  'epsy': 4.2468,\n",
       "  'epsz': 4.2468,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.21,\n",
       "   -0.21,\n",
       "   97.57,\n",
       "   132.29,\n",
       "   181.82,\n",
       "   221.48,\n",
       "   261.24,\n",
       "   356.82,\n",
       "   359.2,\n",
       "   425.21],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 97.719,\n",
       "  'avg_elec_mass': 0.75,\n",
       "  'avg_hole_mass': 2.47,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0411,\n",
       "  'dfpt_piezo_max_dij': 10.815789473684209,\n",
       "  'dfpt_piezo_max_dielectric': 4.57779199,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.22045139,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 1.3573406,\n",
       "  'max_ir_mode': 0.56,\n",
       "  'min_ir_mode': 0.02,\n",
       "  'n-Seebeck': -204.67,\n",
       "  'p-Seebeck': 384.91,\n",
       "  'n-powerfact': 1353.21,\n",
       "  'p-powerfact': 899.89,\n",
       "  'ncond': 32304.650000000005,\n",
       "  'pcond': 6074.100000000001,\n",
       "  'nkappa': 118041660000000.0,\n",
       "  'pkappa': 57781020000000.01,\n",
       "  'ehull': 0.1443,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'd',\n",
       "    '-0.408',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.408',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.817'],\n",
       "   ['Sb',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['S',\n",
       "    'e',\n",
       "    '0.0',\n",
       "    '97.719',\n",
       "    '97.719',\n",
       "    '97.719',\n",
       "    '-0.0',\n",
       "    '97.719',\n",
       "    '97.719',\n",
       "    '97.719',\n",
       "    '-0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42666.xml target='_blank' >JVASP-42666</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '215',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.051,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': ['FD-ELAST,JVASP-42666.zip,https://ndownloader.figshare.com/files/23074229',\n",
       "   'DFPT,JVASP-42666.zip,https://ndownloader.figshare.com/files/22954865',\n",
       "   'OPT-LOPTICS,JVASP-42666.zip,https://ndownloader.figshare.com/files/24810317',\n",
       "   'OPT-Bandst,JVASP-42666.zip,https://ndownloader.figshare.com/files/23938895',\n",
       "   'DFT-SCF,JVASP-42666.zip,https://ndownloader.figshare.com/files/23367212'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 10.2,\n",
       "  'shear_modulus_gv': 7.02,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-850275',\n",
       "  'search': '-Li-S-Sb'},\n",
       " {'jid': 'JVASP-48101',\n",
       "  'spg_number': '59',\n",
       "  'spg_symbol': 'Pmmn',\n",
       "  'formula': 'LiFeO2',\n",
       "  'formation_energy_peratom': -1.72316,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.7910974799010644, 0.0, 0.0],\n",
       "    [0.0, 4.060923830221864, 0.0],\n",
       "    [0.0, 0.0, 5.825234643720014]],\n",
       "   'coords': [[1.39555, 2.03046, 0.626070334085934],\n",
       "    [0.0, 0.0, 5.199159665914067],\n",
       "    [1.39555, 2.03046, 3.6834201916856064],\n",
       "    [0.0, 0.0, 2.1418098083143944],\n",
       "    [0.0, 2.03046, 2.297554003958437],\n",
       "    [0.0, 2.03046, 4.962691041703282],\n",
       "    [1.39555, 0.0, 0.8625389582967181],\n",
       "    [1.39555, 0.0, 3.527675996041564]],\n",
       "   'elements': ['Li', 'Li', 'Fe', 'Fe', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [2.7911, 4.06092, 5.82523],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.521,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -4.70073,\n",
       "  'epsx': 87.709,\n",
       "  'epsy': 71.4566,\n",
       "  'epsz': 33.5555,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.464,\n",
       "  'max_efg': 45.044,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 9.49,\n",
       "  'p-Seebeck': 9.326666666666666,\n",
       "  'n-powerfact': 684.6933333333333,\n",
       "  'p-powerfact': 681.83,\n",
       "  'ncond': 1490044.7133333331,\n",
       "  'pcond': 1495276.4666666666,\n",
       "  'nkappa': 2192448834333332.8,\n",
       "  'pkappa': 2194464987666666.0,\n",
       "  'ehull': 0.065,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'a',\n",
       "    '0.391',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.853',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.462'],\n",
       "   ['Fe',\n",
       "    'a',\n",
       "    '-0.567',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-3.205',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '3.772'],\n",
       "   ['O',\n",
       "    'b',\n",
       "    '-27.979',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '45.044',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-17.065']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48101.xml target='_blank' >JVASP-48101</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '59',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.768,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48101.zip,https://ndownloader.figshare.com/files/24825740',\n",
       "   'OPT-Bandst,JVASP-48101.zip,https://ndownloader.figshare.com/files/23941652',\n",
       "   'DFT-SCF,JVASP-48101.zip,https://ndownloader.figshare.com/files/23430350'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763300',\n",
       "  'search': '-Fe-Li-O'},\n",
       " {'jid': 'JVASP-1759',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'N',\n",
       "  'formation_energy_peratom': 5.28308,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.34,\n",
       "  'atoms': {'lattice_mat': [[1.8200645909286142, -3.152444129757652, 0.0],\n",
       "    [1.8200645909286142, 3.152444129757652, 0.0],\n",
       "    [0.0, 0.0, 5.930921247863195]],\n",
       "   'coords': [[1.82006, 1.0508154349599796, 4.44819],\n",
       "    [1.82006, -1.0508154349599796, 1.48273]],\n",
       "   'elements': ['N', 'N'],\n",
       "   'abc': [3.640123, 3.640123, 5.93092],\n",
       "   'angles': [90.0, 90.0, 120.0001],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[-24.8, -2.6, -1.1, 0.0, 0.0, 0.0],\n",
       "   [-2.6, -24.8, -1.1, 0.0, 0.0, 0.0],\n",
       "   [-1.1, -1.1, -26.2, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, -11.1, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -8.3, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, -8.3]],\n",
       "  'effective_masses_300K': {'p': [10.62, 10.62, 10.26],\n",
       "   'n': [2.21, 2.21, 1.4]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -1.57863,\n",
       "  'epsx': 94.4035,\n",
       "  'epsy': 94.4035,\n",
       "  'epsz': 97.8205,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-289.23, -135.76, -135.76, -0.0, -0.0, -0.0],\n",
       "  'magmom_outcar': 3.9,\n",
       "  'max_efg': 0.014,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '644518',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -350.7866666666667,\n",
       "  'p-Seebeck': 502.68333333333334,\n",
       "  'n-powerfact': 1654.9166666666667,\n",
       "  'p-powerfact': 585.13,\n",
       "  'ncond': 13263.916666666666,\n",
       "  'pcond': 2300.3566666666666,\n",
       "  'nkappa': 115014461666666.64,\n",
       "  'pkappa': 37118652666666.664,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['N',\n",
       "    'd',\n",
       "    '0.007',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.007',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.014']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1759.xml target='_blank' >JVASP-1759</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 0.683,\n",
       "  'poisson': 0.11,\n",
       "  'raw_files': ['FD-ELAST,JVASP-1759.zip,https://ndownloader.figshare.com/files/22976204',\n",
       "   'DFPT,JVASP-1759.zip,https://ndownloader.figshare.com/files/22942364',\n",
       "   'OPT-LOPTICS,JVASP-1759.zip,https://ndownloader.figshare.com/files/24037991',\n",
       "   'OPT-Bandst,JVASP-1759.zip,https://ndownloader.figshare.com/files/23714600',\n",
       "   'TBMBJ,JVASP-1759.zip,https://ndownloader.figshare.com/files/23573216',\n",
       "   'DFT-SCF,JVASP-1759.zip,https://ndownloader.figshare.com/files/23128145'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': -9.49,\n",
       "  'shear_modulus_gv': -10.27,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-12103',\n",
       "  'search': '-N'},\n",
       " {'jid': 'JVASP-107744',\n",
       "  'spg_number': '123',\n",
       "  'spg_symbol': 'P4/mmm',\n",
       "  'formula': 'PrYMg2',\n",
       "  'formation_energy_peratom': -0.1241,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.8169423608841813, -1e-16, 2e-16],\n",
       "    [5e-16, 3.816942360884181, 2e-16],\n",
       "    [0.0, -0.0, 7.698387712891647]],\n",
       "   'coords': [[0.0, 0.0, 3.849195],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.90847, 1.90847, 1.836880152997179],\n",
       "    [1.90847, 1.90847, 5.861509847002821]],\n",
       "   'elements': ['Pr', 'Y', 'Mg', 'Mg'],\n",
       "   'abc': [3.81694, 3.81694, 7.69839],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.08923,\n",
       "  'epsx': 9.0494,\n",
       "  'epsy': 9.0494,\n",
       "  'epsz': 4.2853,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107744.xml target='_blank' >JVASP-107744</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '123',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.122,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1219710',\n",
       "  'search': '-Mg-Pr-Y'},\n",
       " {'jid': 'JVASP-64105',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4NbSn',\n",
       "  'formation_energy_peratom': 0.73982,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.946047751484749, 4.946047751484749],\n",
       "    [4.946047751484749, -0.0, 4.946047751484749],\n",
       "    [4.946047751484749, 4.946047751484749, 0.0]],\n",
       "   'coords': [[6.187225514011437, 3.7048744859885607, 3.7048744859885607],\n",
       "    [6.187225514011437, 6.187225514011437, 6.187225514011437],\n",
       "    [3.7048744859885607, 6.187225514011437, 3.7048744859885607],\n",
       "    [3.7048744859885607, 3.7048744859885607, 6.187225514011437],\n",
       "    [2.473025, 2.473025, 2.473025],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Nb', 'Sn'],\n",
       "   'abc': [6.994771, 6.994771, 6.994771],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.943,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.35502,\n",
       "  'epsx': 222.7164,\n",
       "  'epsy': 222.7164,\n",
       "  'epsz': 222.7164,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.6679999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0826,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64105.xml target='_blank' >JVASP-64105</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.221,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64105.zip,https://ndownloader.figshare.com/files/24861116',\n",
       "   'OPT-Bandst,JVASP-64105.zip,https://ndownloader.figshare.com/files/23977358',\n",
       "   'DFT-SCF,JVASP-64105.zip,https://ndownloader.figshare.com/files/23472431'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-e92754e5bfebaa71',\n",
       "  'search': '-Ba-Nb-Sn'},\n",
       " {'jid': 'JVASP-86037',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'NdAl2Ga2',\n",
       "  'formation_energy_peratom': -0.45591,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.9677893838550786,\n",
       "     -0.000180993065271,\n",
       "     -1.4132973944504026],\n",
       "    [-0.5031667701750907, 3.9357445550227097, -1.4132964475168297],\n",
       "    [0.0293838904214191, 0.0333797670302996, 6.363319812916244]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.6296219516294159, 2.9681313631403117, 1.7683599999993924],\n",
       "    [2.8643780483705834, 1.0008086368596891, 1.7683600000006072],\n",
       "    [2.1253504608469846, 2.4142472263968573, -0.30924475161214626],\n",
       "    [1.3686495391530158, 1.554692773603143, 3.8459647516121453]],\n",
       "   'elements': ['Nd', 'Al', 'Al', 'Ga', 'Ga'],\n",
       "   'abc': [4.21198, 4.211965, 6.363475],\n",
       "   'angles': [109.3408, 109.3408, 89.9992],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.55699,\n",
       "  'epsx': 123.2146,\n",
       "  'epsy': 121.9067,\n",
       "  'epsz': 100.4961,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '607792',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86037.xml target='_blank' >JVASP-86037</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.621,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86037.zip,https://ndownloader.figshare.com/files/25257689',\n",
       "   'OPT-Bandst,JVASP-86037.zip,https://ndownloader.figshare.com/files/24010850',\n",
       "   'DFT-SCF,JVASP-86037.zip,https://ndownloader.figshare.com/files/23566520'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-567317',\n",
       "  'search': '-Al-Ga-Nd'},\n",
       " {'jid': 'JVASP-64547',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ZnSb',\n",
       "  'formation_energy_peratom': 0.17535,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.006420707806522, 5.006420707806522],\n",
       "    [5.006420707806522, -0.0, 5.006420707806522],\n",
       "    [5.006420707806522, 5.006420707806522, 0.0]],\n",
       "   'coords': [[6.243817585527765, 3.7690224144722353, 3.7690224144722353],\n",
       "    [6.243817585527765, 6.243817585527765, 6.243817585527765],\n",
       "    [3.7690224144722353, 6.243817585527765, 3.7690224144722353],\n",
       "    [3.7690224144722353, 3.7690224144722353, 6.243817585527765],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.50321, 2.50321, 2.50321]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Zn', 'Sb'],\n",
       "   'abc': [7.080147, 7.080147, 7.080147],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.38481,\n",
       "  'epsx': 134.4737,\n",
       "  'epsy': 134.4737,\n",
       "  'epsz': 134.4737,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.758,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64547.xml target='_blank' >JVASP-64547</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.873,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64547.zip,https://ndownloader.figshare.com/files/24862535',\n",
       "   'OPT-Bandst,JVASP-64547.zip,https://ndownloader.figshare.com/files/23974178',\n",
       "   'DFT-SCF,JVASP-64547.zip,https://ndownloader.figshare.com/files/23474081'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-93e9b4cb5a618729',\n",
       "  'search': '-Ba-Sb-Zn'},\n",
       " {'jid': 'JVASP-63970',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TcSb',\n",
       "  'formation_energy_peratom': 0.77224,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.89157944463484, 4.89157944463484],\n",
       "    [4.89157944463484, 0.0, 4.89157944463484],\n",
       "    [4.89157944463484, 4.89157944463484, 0.0]],\n",
       "   'coords': [[6.112859896407064, 3.67030010359297, 3.67030010359297],\n",
       "    [6.112859896407064, 6.112859896407064, 6.112859896407064],\n",
       "    [3.67030010359297, 6.112859896407064, 3.67030010359297],\n",
       "    [3.67030010359297, 3.67030010359297, 6.112859896407064],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.44579, 2.44579, 2.44579]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Tc', 'Sb'],\n",
       "   'abc': [6.917739, 6.917739, 6.917739],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.099,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.57947,\n",
       "  'epsx': 167.2368,\n",
       "  'epsy': 167.2368,\n",
       "  'epsz': 167.2368,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.324,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.2527,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63970.xml target='_blank' >JVASP-63970</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.456,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63970.zip,https://ndownloader.figshare.com/files/24865496',\n",
       "   'OPT-Bandst,JVASP-63970.zip,https://ndownloader.figshare.com/files/23976506',\n",
       "   'DFT-SCF,JVASP-63970.zip,https://ndownloader.figshare.com/files/23471744'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-59aa8a3bf6249207',\n",
       "  'search': '-Ba-Sb-Tc'},\n",
       " {'jid': 'JVASP-64612',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4SrRu',\n",
       "  'formation_energy_peratom': 0.90355,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.06351634293758, 5.06351634293758],\n",
       "    [5.06351634293758, 0.0, 5.06351634293758],\n",
       "    [5.06351634293758, 5.06351634293758, 0.0]],\n",
       "   'coords': [[6.30483924620589, 3.822195690274157, 3.822195690274157],\n",
       "    [6.30483924620589, 6.30483924620589, 6.30483924620589],\n",
       "    [3.822195690274157, 6.30483924620589, 3.822195690274157],\n",
       "    [3.822195690274157, 3.822195690274157, 6.30483924620589],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.53176, 2.53176, 2.53176]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sr', 'Ru'],\n",
       "   'abc': [7.160899, 7.160899, 7.160899],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.53,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.24673,\n",
       "  'epsx': 157.836,\n",
       "  'epsy': 157.836,\n",
       "  'epsz': 157.836,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.0180000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9226,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64612.xml target='_blank' >JVASP-64612</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.72,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64612.zip,https://ndownloader.figshare.com/files/24862757',\n",
       "   'OPT-Bandst,JVASP-64612.zip,https://ndownloader.figshare.com/files/23974406',\n",
       "   'DFT-SCF,JVASP-64612.zip,https://ndownloader.figshare.com/files/23474222'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-a86c713f574eb54d',\n",
       "  'search': '-Ba-Ru-Sr'},\n",
       " {'jid': 'JVASP-64684',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4HfIn',\n",
       "  'formation_energy_peratom': 0.70026,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.9947246609705935, 4.9947246609705935],\n",
       "    [4.9947246609705935, -0.0, 4.9947246609705935],\n",
       "    [4.9947246609705935, 4.9947246609705935, 0.0]],\n",
       "   'coords': [[6.243728524617689, 3.745706480662288, 3.745706480662288],\n",
       "    [6.243728524617689, 6.243728524617689, 6.243728524617689],\n",
       "    [3.745706480662288, 6.243728524617689, 3.7457064806622875],\n",
       "    [3.7457064806622875, 3.7457064806622875, 6.243728524617689],\n",
       "    [2.49736, 2.49736, 2.49736],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Hf', 'In'],\n",
       "   'abc': [7.063601, 7.063601, 7.063601],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.858,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.19056,\n",
       "  'epsx': 190.1563,\n",
       "  'epsy': 190.1563,\n",
       "  'epsz': 190.1563,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.403,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9038,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64684.xml target='_blank' >JVASP-64684</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.615,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64684.zip,https://ndownloader.figshare.com/files/24862958',\n",
       "   'OPT-Bandst,JVASP-64684.zip,https://ndownloader.figshare.com/files/23974664',\n",
       "   'DFT-SCF,JVASP-64684.zip,https://ndownloader.figshare.com/files/23488445'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-bd3cbc1b144451cb',\n",
       "  'search': '-Ba-Hf-In'},\n",
       " {'jid': 'JVASP-28356',\n",
       "  'spg_number': '186',\n",
       "  'spg_symbol': 'P6_3mc',\n",
       "  'formula': 'PbS',\n",
       "  'formation_energy_peratom': -0.57617,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.578,\n",
       "  'atoms': {'lattice_mat': [[4.122223046977053, 0.0, 0.0],\n",
       "    [-2.0611115234885267, 3.569885995423793, 0.0],\n",
       "    [0.0, 0.0, 7.481064849603345]],\n",
       "   'coords': [[-2.0611099940227827e-06,\n",
       "     -1.7084022776378044e-05,\n",
       "     3.595249504101977],\n",
       "    [2.0611099948472245e-06, 1.7084022775664067e-05, 7.335779504101973],\n",
       "    [-2.0611100094388053e-06, 2.3798966666401933, 5.226416447898039],\n",
       "    [2.0611120611100096, 1.1899933333598072, 1.4858864478980358]],\n",
       "   'elements': ['Pb', 'Pb', 'S', 'S'],\n",
       "   'abc': [4.12222, 4.12217, 7.48106],\n",
       "   'angles': [90.0, 90.0, 120.0004],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 31.95,\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[64.6, 31.2, 22.3, -0.0, -0.0, -0.0],\n",
       "   [31.2, 64.6, 22.3, 0.0, 0.0, 0.0],\n",
       "   [22.3, 22.3, 50.5, 0.0, -0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 16.7, 0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 25.8, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, -0.0, 25.8]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -1.99326,\n",
       "  'epsx': 11.7952,\n",
       "  'epsy': 11.7954,\n",
       "  'epsz': 15.2333,\n",
       "  'mepsx': 8.1645,\n",
       "  'mepsy': 8.1636,\n",
       "  'mepsz': 10.2651,\n",
       "  'modes': [-0.05,\n",
       "   -0.03,\n",
       "   0.02,\n",
       "   31.35,\n",
       "   31.35,\n",
       "   102.41,\n",
       "   109.02,\n",
       "   120.76,\n",
       "   120.76,\n",
       "   179.24,\n",
       "   179.24,\n",
       "   238.93],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 34.561,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '183255',\n",
       "  'dfpt_piezo_max_eij': 0.52372,\n",
       "  'dfpt_piezo_max_dij': 16.636296743440568,\n",
       "  'dfpt_piezo_max_dielectric': 68.37426108,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 14.81756783,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 53.55669325,\n",
       "  'max_ir_mode': 1.35,\n",
       "  'min_ir_mode': 0.83,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0798,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Pb',\n",
       "    'a',\n",
       "    '17.3',\n",
       "    '0.001',\n",
       "    '-0.0',\n",
       "    '0.001',\n",
       "    '17.261',\n",
       "    '-0.031',\n",
       "    '-0.0',\n",
       "    '-0.031',\n",
       "    '-34.561'],\n",
       "   ['S',\n",
       "    'b',\n",
       "    '-9.639',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-9.644',\n",
       "    '-0.001',\n",
       "    '-0.0',\n",
       "    '-0.001',\n",
       "    '19.283']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28356.xml target='_blank' >JVASP-28356</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '186',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 7.218,\n",
       "  'poisson': 0.27,\n",
       "  'raw_files': ['FD-ELAST,JVASP-28356.zip,https://ndownloader.figshare.com/files/23049161',\n",
       "   'DFPT,JVASP-28356.zip,https://ndownloader.figshare.com/files/22949627',\n",
       "   'OPT-LOPTICS,JVASP-28356.zip,https://ndownloader.figshare.com/files/24274175',\n",
       "   'OPT-Bandst,JVASP-28356.zip,https://ndownloader.figshare.com/files/23870138',\n",
       "   'TBMBJ,JVASP-28356.zip,https://ndownloader.figshare.com/files/23625083',\n",
       "   'DFT-SCF,JVASP-28356.zip,https://ndownloader.figshare.com/files/23308337'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 36.81,\n",
       "  'shear_modulus_gv': 20.59,\n",
       "  'mbj_bandgap': 1.007,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1012435',\n",
       "  'search': '-Pb-S'},\n",
       " {'jid': 'JVASP-42726',\n",
       "  'spg_number': '1',\n",
       "  'spg_symbol': 'P1',\n",
       "  'formula': 'Mn3O2F4',\n",
       "  'formation_energy_peratom': -2.19054,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.635114889181115,\n",
       "     0.0173615387978776,\n",
       "     -0.0229638781352567],\n",
       "    [1.5890766984260973, 5.4881070846036, 0.002178216888625],\n",
       "    [1.9655354165674894, 1.4602053637174168, 6.76255421698298]],\n",
       "   'coords': [[2.4972128082033875, 2.0630235018926735, 1.0834530248913865],\n",
       "    [5.532071239099075, 4.003337891324029, 2.214472186648635],\n",
       "    [3.8820527954877284, 2.9506709688330033, 4.632036949510745],\n",
       "    [6.517287193563576, 4.869888140699064, 5.628891521283778],\n",
       "    [1.02330658400233, 0.8504694908314302, 3.339383695647129],\n",
       "    [7.527958536047802, 1.4722583824594746, 6.737818948316479],\n",
       "    [6.652943122437522, 2.412542457215606, 2.191088956798952],\n",
       "    [5.4505664456461576, 3.9915029048343795, 4.227717203502936],\n",
       "    [5.653597971082547, 4.2346265276465775, 0.24453549503583846],\n",
       "    [3.45155966206449, 2.7006116823574926, 6.530225968576319],\n",
       "    [4.79256881451632, 5.3223175055387815, 6.683947526896397],\n",
       "    [4.339732636297051, 5.672964506566921, 2.2721771380162896],\n",
       "    [2.599511281753379, 4.640165194769487, 4.477812903785486],\n",
       "    [2.1294463838577524, 1.7439981280020118, 4.694676716723363],\n",
       "    [3.705054686528753, 2.8559981074911267, 2.493564342150871],\n",
       "    [7.176027730334631, 5.336108825424019, 2.0230820438175754],\n",
       "    [4.927420672499468, 1.1487423370674954, 4.503522768284025],\n",
       "    [4.24295062630795, 1.663895412726402, 0.07662435188372871]],\n",
       "   'elements': ['Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.635184, 5.713539, 7.192193],\n",
       "   'angles': [74.2534, 74.331, 73.6754],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -4.69579,\n",
       "  'epsx': 98.4529,\n",
       "  'epsy': 85.5992,\n",
       "  'epsz': 137.9585,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 24.937,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 36.48,\n",
       "  'p-Seebeck': 36.84,\n",
       "  'n-powerfact': 457.2033333333334,\n",
       "  'p-powerfact': 426.2866666666667,\n",
       "  'ncond': 99102.08,\n",
       "  'pcond': 103479.21999999999,\n",
       "  'nkappa': 160563883333333.38,\n",
       "  'pkappa': 161294890000000.03,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42726.xml target='_blank' >JVASP-42726</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '1',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 4.332,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-42726.zip,https://ndownloader.figshare.com/files/24810620',\n",
       "   'OPT-Bandst,JVASP-42726.zip,https://ndownloader.figshare.com/files/23939201',\n",
       "   'DFT-SCF,JVASP-42726.zip,https://ndownloader.figshare.com/files/23367845'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-850932',\n",
       "  'search': '-F-Mn-O'},\n",
       " {'jid': 'JVASP-87915',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'CeMgPt',\n",
       "  'formation_energy_peratom': -0.88719,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[7.489184087881937, 3.0758193e-09, 0.0],\n",
       "    [-3.7445925386171797, 6.485823501588142, 1e-16],\n",
       "    [-0.0, 8e-16, 4.087032458172916]],\n",
       "   'coords': [[2.1908644157847617, 3.7946884025180654, 0.0],\n",
       "    [3.107451168431279, 0.0, 0.0],\n",
       "    [-1.5537255842156394, 2.6911315974826295, 0.0],\n",
       "    [4.646092451569043, 4.924371982877455, 2.043515],\n",
       "    [0.9015024515692824, 1.561448017122499, 2.043515],\n",
       "    [1.9415850968615145, 6.48581999999977, 2.043515],\n",
       "    [-3.7445899637537867e-06, 4.323882161939979, 2.043515],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [3.7445937445899644, 2.161937838060021, 2.043515]],\n",
       "   'elements': ['Ce', 'Ce', 'Ce', 'Mg', 'Mg', 'Mg', 'Pt', 'Pt', 'Pt'],\n",
       "   'abc': [7.48918, 7.48918, 4.08703],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.931,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -2.64157,\n",
       "  'epsx': 180.2315,\n",
       "  'epsy': 180.2315,\n",
       "  'epsz': 152.024,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.5870000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '412400',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87915.xml target='_blank' >JVASP-87915</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 9.021,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-87915.zip,https://ndownloader.figshare.com/files/25258790',\n",
       "   'OPT-Bandst,JVASP-87915.zip,https://ndownloader.figshare.com/files/24012125',\n",
       "   'DFT-SCF,JVASP-87915.zip,https://ndownloader.figshare.com/files/23569322'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19934',\n",
       "  'search': '-Ce-Mg-Pt'},\n",
       " {'jid': 'JVASP-92203',\n",
       "  'spg_number': '187',\n",
       "  'spg_symbol': 'P-6m2',\n",
       "  'formula': 'SrHfMg6',\n",
       "  'formation_energy_peratom': 0.10326,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.636759717647256, 0.0001185423678592, 0.0],\n",
       "    [-3.318276119231825, 5.747662257543871, 0.0],\n",
       "    [0.0, 0.0, 5.17231092463656]],\n",
       "   'coords': [[-0.8296147444445923, 2.3949037890239855, 1.2930775],\n",
       "    [2.4886846901495625, 0.4790843917831721, 3.8792325000000005],\n",
       "    [-2.419080104689619, 5.309111761536968, 1.2930775],\n",
       "    [2.488634277443091, 2.314434799836196, 1.2930775],\n",
       "    [0.7601081862576026, 5.30892945261448, 1.2930775],\n",
       "    [0.9221818836592166, 3.4061111167722964, 3.8792325000000005],\n",
       "    [5.807313640619592, 0.3723198734385646, 3.8792325000000005],\n",
       "    [4.055692171005217, 3.4062248149942973, 3.8792325000000005]],\n",
       "   'elements': ['Sr', 'Hf', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'],\n",
       "   'abc': [6.63676, 6.63676, 5.17231],\n",
       "   'angles': [90.0, 90.0, 119.998],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': 0.13447,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1635,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-92203.xml target='_blank' >JVASP-92203</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '187',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 3.467,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1100159',\n",
       "  'search': '-Hf-Mg-Sr'},\n",
       " {'jid': 'JVASP-43637',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'Na2O',\n",
       "  'formation_energy_peratom': -1.34086,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.028,\n",
       "  'atoms': {'lattice_mat': [[-3.6061365842766233,\n",
       "     0.0002313150271105,\n",
       "     0.0007106784918334],\n",
       "    [-0.0003591182758516, -6.127833409130716, -0.0009694928326603],\n",
       "    [0.0012181162484427, 3.0630269503889576, 5.3072358310063015]],\n",
       "   'coords': [[-3.3636407733710953, -4.327541956134077, 0.43490282011000303],\n",
       "    [-1.559852558619496, -1.5894972941475456, 3.5442079130541857],\n",
       "    [-1.559559466073647, 0.8012335766878244, 4.924926858796176],\n",
       "    [-3.3632954782158544, -1.2638035242003773, 1.3470838830099032],\n",
       "    [-1.560087315779244, 0.8016786551792215, 2.164128645576922],\n",
       "    [-3.363080109788402, -3.5857144171381257, 3.5442497920285505],\n",
       "    [-1.5617835572939502, -3.059193093399913, 1.7749958076173025],\n",
       "    [-3.363016839440062, 0.004556905338593907, 3.54472115925705],\n",
       "    [-1.5598521327382722, 0.005016693644374764, 0.006556536349865537]],\n",
       "   'elements': ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O'],\n",
       "   'abc': [3.60614, 6.12783, 6.12772],\n",
       "   'angles': [120.0001, 89.9998, 90.0003],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[96.8, 45.1, 22.1, -0.0, 0.0, 0.0],\n",
       "   [45.1, 96.8, 22.1, -0.0, -0.0, -0.0],\n",
       "   [22.1, 22.1, 99.3, -0.0, -0.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 25.9, -0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, -0.0, 31.9, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 0.0, 31.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -1.78301,\n",
       "  'epsx': 3.2298,\n",
       "  'epsy': 3.1868,\n",
       "  'epsz': 3.1868,\n",
       "  'mepsx': 2.0695,\n",
       "  'mepsy': 2.0504,\n",
       "  'mepsz': 2.0504,\n",
       "  'modes': [-0.17,\n",
       "   -0.16,\n",
       "   -0.15,\n",
       "   91.74,\n",
       "   123.24,\n",
       "   123.24,\n",
       "   144.55,\n",
       "   149.27,\n",
       "   155.02,\n",
       "   155.02,\n",
       "   161.7,\n",
       "   195.18,\n",
       "   195.18,\n",
       "   210.09,\n",
       "   210.09,\n",
       "   236.54,\n",
       "   260.23,\n",
       "   260.23,\n",
       "   276.38,\n",
       "   305.95,\n",
       "   305.95,\n",
       "   313.59,\n",
       "   318.97,\n",
       "   333.92,\n",
       "   333.92,\n",
       "   364.96,\n",
       "   364.96],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 17.109,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.02858,\n",
       "  'dfpt_piezo_max_dij': 1.1034749034749036,\n",
       "  'dfpt_piezo_max_dielectric': 18.03328167,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 3.27225253,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 14.76102914,\n",
       "  'max_ir_mode': 0.64,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0894,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Na',\n",
       "    'f',\n",
       "    '-5.108',\n",
       "    '-0.052',\n",
       "    '-0.04',\n",
       "    '-0.052',\n",
       "    '-2.982',\n",
       "    '-9.6',\n",
       "    '-0.04',\n",
       "    '-9.6',\n",
       "    '8.09'],\n",
       "   ['Na',\n",
       "    'g',\n",
       "    '11.347',\n",
       "    '-0.021',\n",
       "    '-0.03',\n",
       "    '-0.021',\n",
       "    '-9.201',\n",
       "    '0.003',\n",
       "    '-0.03',\n",
       "    '0.003',\n",
       "    '-2.146'],\n",
       "   ['O',\n",
       "    'd',\n",
       "    '9.591',\n",
       "    '-0.001',\n",
       "    '-0.004',\n",
       "    '-0.001',\n",
       "    '-4.796',\n",
       "    '0.001',\n",
       "    '-0.004',\n",
       "    '0.001',\n",
       "    '-4.795'],\n",
       "   ['O',\n",
       "    'a',\n",
       "    '-17.109',\n",
       "    '-0.003',\n",
       "    '0.004',\n",
       "    '-0.003',\n",
       "    '8.556',\n",
       "    '-0.002',\n",
       "    '0.004',\n",
       "    '-0.002',\n",
       "    '8.553']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43637.xml target='_blank' >JVASP-43637</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 2.633,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': ['FD-ELAST,JVASP-43637.zip,https://ndownloader.figshare.com/files/23075261',\n",
       "   'DFPT,JVASP-43637.zip,https://ndownloader.figshare.com/files/22955006',\n",
       "   'OPT-LOPTICS,JVASP-43637.zip,https://ndownloader.figshare.com/files/24820640',\n",
       "   'OPT-Bandst,JVASP-43637.zip,https://ndownloader.figshare.com/files/23945942',\n",
       "   'TBMBJ,JVASP-43637.zip,https://ndownloader.figshare.com/files/23667203',\n",
       "   'DFT-SCF,JVASP-43637.zip,https://ndownloader.figshare.com/files/23376146'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 52.39,\n",
       "  'shear_modulus_gv': 31.51,\n",
       "  'mbj_bandgap': 4.706,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-776952',\n",
       "  'search': '-Na-O'},\n",
       " {'jid': 'JVASP-91894',\n",
       "  'spg_number': '187',\n",
       "  'spg_symbol': 'P-6m2',\n",
       "  'formula': 'RbMg7',\n",
       "  'formation_energy_peratom': 0.1949,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[7.02389545603951, -0.0, 0.0],\n",
       "    [-3.511947728019755, 6.082871302855423, -2e-16],\n",
       "    [0.0, -1e-16, 5.294681061332532]],\n",
       "   'coords': [[3.511949966100995e-06, 2.0276213057100194, 1.32367],\n",
       "    [-1.7146469205067318, 5.092915033026955, 1.32367],\n",
       "    [3.5119535119499923, 1.9799038510761036, 1.32367],\n",
       "    [1.7146539444067157, 5.092915033026955, 1.32367],\n",
       "    [1.9542001770580901, 0.8993664170698251, 3.9710099999999997],\n",
       "    [-3.511950015765274e-06, 4.284143248730378, 3.9710099999999997],\n",
       "    [5.069692799041878, 0.8993664170698251, 3.9710099999999997],\n",
       "    [3.511946488050034, 4.05524869428998, 3.9710099999999997]],\n",
       "   'elements': ['Rb', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'],\n",
       "   'abc': [7.0239, 7.023895, 5.29468],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 95,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': 1.34175,\n",
       "  'epsx': 254.3764,\n",
       "  'epsy': 254.3763,\n",
       "  'epsz': 215.5124,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1987,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91894.xml target='_blank' >JVASP-91894</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '187',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 1.876,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1016325',\n",
       "  'search': '-Mg-Rb'},\n",
       " {'jid': 'JVASP-97343',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'Sr3Fe2O7',\n",
       "  'formation_energy_peratom': -2.4227,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.760874688463202,\n",
       "     1.094495e-10,\n",
       "     -0.7083130385531209],\n",
       "    [-0.1334017813052082, 3.758507999247314, -0.7083130385763685],\n",
       "    [0.0077994250579406, 0.0080811671645463, 10.379980455350287]],\n",
       "   'coords': [[2.4797928236080207, 2.5693645492783865, 2.8281859609743867],\n",
       "    [1.155480616067477, 1.1972186493537111, 6.13517669119943],\n",
       "    [1.8137362760246118, 1.8792593615683868, -0.7083089110015665],\n",
       "    [3.2861356426806974, 3.4048438467134914, 7.109575068697076],\n",
       "    [0.34913782230980583, 0.36174927583940003, 1.8537875111037483],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.935168420226512, 3.041202165025908, 5.246097801925736],\n",
       "    [0.7000951522718999, 0.7253909560726097, 3.717264772333977],\n",
       "    [3.355329776307823, 1.5281732327422222, 7.476990768335067],\n",
       "    [1.4081977441779137, 3.407432593745036, 7.476990811995339],\n",
       "    [2.2270757208125875, 0.3591605288078822, 1.4863717678054793],\n",
       "    [0.27994368860467883, 2.2384198897298684, 1.486371707665947]],\n",
       "   'elements': ['Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [3.826989, 3.826996, 10.379986],\n",
       "   'angles': [100.6229, 100.6229, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.346,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.86799,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 6.055000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '74437,163173,74422,74423',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97343.xml target='_blank' >JVASP-97343</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.505,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-18820',\n",
       "  'search': '-Fe-O-Sr'},\n",
       " {'jid': 'JVASP-98818',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ho4CdRh',\n",
       "  'formation_energy_peratom': -0.5341,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[8.228879984288705,\n",
       "     1.5389112e-09,\n",
       "     4.750945458347978],\n",
       "    [2.7429599995215743, 7.758262349210571, 4.750945458347979],\n",
       "    [4.4294185e-09, 3.1320718e-09, 9.50189190135564]],\n",
       "   'coords': [[3.762177896653181, 0.4981736857099176, 6.516284278522245],\n",
       "    [7.191543980336805, 1.4670142014310796, 12.456121719040961],\n",
       "    [4.781395793306726, 3.3809563142899584, 4.750949357879308],\n",
       "    [3.7621778966535424, 0.4981736857101721, 2.985610721477755],\n",
       "    [1.7237421033464595, 3.380956314289828, 6.516284278522246],\n",
       "    [2.0746720393269342, 1.4670142014308936, 9.501891890905746],\n",
       "    [3.780296019663733, 6.2912457985693, 12.45612171904096],\n",
       "    [5.485920000000005, 0.39160022792379484, 9.501893501583732],\n",
       "    [0.7045242066932755, 0.4981736857100425, 4.750945642120692],\n",
       "    [7.129957823534326, 5.041639924025005, 6.654340107679516],\n",
       "    [7.12995782353544, 5.041639924025791, 12.34945288915301],\n",
       "    [7.191543980336267, 1.467014201430701, 6.54766828095904],\n",
       "    [2.1978443529302267, 5.0416399240254055, 9.501893501583732],\n",
       "    [3.780296019663197, 6.291245798568919, 6.54766828095904],\n",
       "    [1.7237421033468197, 3.380956314290083, 2.9856107214777547],\n",
       "    [8.897167960673068, 6.291245798569107, 9.501898109094254],\n",
       "    [5.4859200274295725, 5.784171278801794, 9.501895866010774],\n",
       "    [4.587874679994916, 3.2441162662611616, 11.057354043652559],\n",
       "    [4.5878746799923595, 3.2441162662593532, 7.946434414363674],\n",
       "    [7.282010722301485, 3.2441162662602423, 9.501895866010774],\n",
       "    [9.407296201713217, 6.6519608224239795, 12.211767305535025],\n",
       "    [8.228880000000006, 3.3188975327272785, 14.252841425962691],\n",
       "    [5.872047596572825, 6.651960822424245, 14.25284142596269],\n",
       "    [9.407296201713955, 6.651960822424501, 16.293919842539598]],\n",
       "   'elements': ['Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Ho',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh'],\n",
       "   'abc': [9.501894, 9.501892, 9.50189],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.99785,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '417048',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98818.xml target='_blank' >JVASP-98818</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.581,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-569478',\n",
       "  'search': '-Cd-Ho-Rh'},\n",
       " {'jid': 'JVASP-1222',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'UO2',\n",
       "  'formation_energy_peratom': -3.55173,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.321517915273863,\n",
       "     0.0009153585100758,\n",
       "     1.9147230086002507],\n",
       "    [1.1067507777158427, 3.1303643173396316, 1.9169485948539042],\n",
       "    [0.0128623532707157, -0.0045515779514668, 19.16949390795924]],\n",
       "   'coords': [[3.1366732259457724, 2.4521545962449056, 5.686372420387875],\n",
       "    [3.1394914530974423, 2.451076824772867, 9.520406065445938],\n",
       "    [3.1420241722075346, 2.4502102076812555, 13.354255900119929],\n",
       "    [3.144540033398177, 2.4493079905582396, 17.18818127016887],\n",
       "    [3.1470811267306575, 2.44845241528174, 21.022008238766794],\n",
       "    [3.1351475102248, 0.10527853129529324, 1.8518972094396426],\n",
       "    [2.0289669598103206, 1.6695567492458718, 3.7699828737006635],\n",
       "    [3.1404475818623765, 0.10331963986377651, 9.519845246366224],\n",
       "    [3.1375966042231207, 0.10435738643726858, 5.685884368537279],\n",
       "    [2.031789755011477, 1.6684946184913996, 7.60399217408003],\n",
       "    [2.0343817960638964, 1.6676087680239722, 11.43783916733391],\n",
       "    [3.1454451669876184, 0.10153548651195002, 17.18765957356956],\n",
       "    [3.1429392320039224, 0.10246384415066667, 13.353693453092264],\n",
       "    [2.0368446822143897, 1.666693892702841, 15.27181962711819],\n",
       "    [2.0394599248785337, 1.6658469142079744, 19.105593581102838]],\n",
       "   'elements': ['U',\n",
       "    'U',\n",
       "    'U',\n",
       "    'U',\n",
       "    'U',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [3.833882, 3.833894, 19.169495],\n",
       "   'angles': [60.0, 59.9999, 59.9998],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 10.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[377.7, 101.6, 101.6, 0.0, 0.0, 0.0],\n",
       "   [101.6, 377.7, 101.6, 0.0, 0.0, 0.0],\n",
       "   [101.6, 101.6, 377.7, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 75.2, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 75.2, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 75.2]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -8.33977,\n",
       "  'epsx': 117.6171,\n",
       "  'epsy': 117.6162,\n",
       "  'epsz': 117.6167,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.08, -0.08, -0.08, 274.34, 443.63],\n",
       "  'magmom_outcar': 9.334999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '77700,77701,160813,24850,35204,29085,29086,647583,29088,29089,29090,647590,647592,647594,647595,647597,160814,160815,647600,24224,246851,61636,56005,29136,168164,28767,601059,601060,601061,61565',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.027,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1222.xml target='_blank' >JVASP-1222</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 11.253,\n",
       "  'poisson': 0.29,\n",
       "  'raw_files': ['FD-ELAST,JVASP-1222.zip,https://ndownloader.figshare.com/files/22975712',\n",
       "   'OPT-LOPTICS,JVASP-1222.zip,https://ndownloader.figshare.com/files/24036332',\n",
       "   'OPT-Bandst,JVASP-1222.zip,https://ndownloader.figshare.com/files/23713727',\n",
       "   'DFT-SCF,JVASP-1222.zip,https://ndownloader.figshare.com/files/23127566'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 193.63,\n",
       "  'shear_modulus_gv': 100.34,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1597',\n",
       "  'search': '-O-U'},\n",
       " {'jid': 'JVASP-64391',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MoSe',\n",
       "  'formation_energy_peratom': 0.76335,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.921956598998527, 4.921956598998527],\n",
       "    [4.921956598998527, -0.0, 4.921956598998527],\n",
       "    [4.921956598998527, 4.921956598998527, 0.0]],\n",
       "   'coords': [[6.154567997518534, 3.689352002481466, 3.689352002481466],\n",
       "    [6.154567997518534, 6.154567997518534, 6.154567997518534],\n",
       "    [3.689352002481466, 6.154567997518534, 3.689352002481466],\n",
       "    [3.689352002481466, 3.689352002481466, 6.154567997518534],\n",
       "    [2.46098, 2.46098, 2.46098],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mo', 'Se'],\n",
       "   'abc': [6.960703, 6.960703, 6.960703],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.801,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[13.6, 16.9, 16.9, -0.0, -0.0, 0.0],\n",
       "   [16.9, 13.6, 16.9, -0.0, 0.0, -0.0],\n",
       "   [16.9, 16.9, 13.6, 0.0, 0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 1.5, -0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 1.5, 0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 0.0, 1.5]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.65711,\n",
       "  'epsx': 129.7215,\n",
       "  'epsy': 129.7215,\n",
       "  'epsz': 129.7215,\n",
       "  'mepsx': 346.3964,\n",
       "  'mepsy': 342.489,\n",
       "  'mepsz': 286.7726,\n",
       "  'modes': [-76.03,\n",
       "   -63.89,\n",
       "   -60.39,\n",
       "   -57.99,\n",
       "   -54.22,\n",
       "   -52.74,\n",
       "   -44.22,\n",
       "   -19.86,\n",
       "   -0.18,\n",
       "   29.56,\n",
       "   29.83,\n",
       "   30.45,\n",
       "   45.76,\n",
       "   46.39,\n",
       "   50.65,\n",
       "   81.44,\n",
       "   95.39,\n",
       "   121.56,\n",
       "   123.58,\n",
       "   154.07],\n",
       "  'magmom_outcar': 2.767,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.494,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64391.xml target='_blank' >JVASP-64391</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.043,\n",
       "  'poisson': 0.4,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64391.zip,https://ndownloader.figshare.com/files/23078405',\n",
       "   'OPT-LOPTICS,JVASP-64391.zip,https://ndownloader.figshare.com/files/24862088',\n",
       "   'OPT-Bandst,JVASP-64391.zip,https://ndownloader.figshare.com/files/23978267',\n",
       "   'TBMBJ,JVASP-64391.zip,https://ndownloader.figshare.com/files/23686424',\n",
       "   'DFT-SCF,JVASP-64391.zip,https://ndownloader.figshare.com/files/23473649'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 15.8,\n",
       "  'shear_modulus_gv': 0.24,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-4e46582794dd99f6',\n",
       "  'search': '-Ba-Mo-Se'},\n",
       " {'jid': 'JVASP-98452',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'K2Ca3Si3O10',\n",
       "  'formation_energy_peratom': -3.0414,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.228,\n",
       "  'atoms': {'lattice_mat': [[5.614561710069512,\n",
       "     -0.0080987205113585,\n",
       "     0.9143766255875191],\n",
       "    [0.0782805076461749, 7.381388807446288, 0.4855623264108603],\n",
       "    [-0.0203868794945918, -0.0055846481123996, 11.835850685389717]],\n",
       "   'coords': [[4.111361038262792, 7.085106551246718, 8.55033143614814],\n",
       "    [1.5610889617372052, 0.28260344875328774, 4.685458563851865],\n",
       "    [1.0221970399553435, 7.0151047998337885, 10.772532644858],\n",
       "    [4.650252960044663, 0.35260520016621444, 2.4632573551419923],\n",
       "    [1.198567669296957, 1.799922320652235, 7.745297228100263],\n",
       "    [4.473882330703042, 5.567787679347767, 5.4904927718997305],\n",
       "    [1.0499038505851315, 3.530716062171364, 10.608420729634915],\n",
       "    [4.622546149414871, 3.83699393782864, 2.627369270365082],\n",
       "    [4.158817798570936, 3.6704627217312913, 8.626279222615613],\n",
       "    [1.5136322014290624, 3.697247278268712, 4.6095107773843935],\n",
       "    [3.6582575889625835, 5.500830026701379, 11.708730200686295],\n",
       "    [2.014192411037412, 1.8668799732986157, 1.5270597993137025],\n",
       "    [1.941460064193509, 5.937705938905453, 2.4330962801205445],\n",
       "    [3.730989935806496, 1.4300040610945373, 10.802693719879462],\n",
       "    [4.253997084233515, 1.9782450285735012, 5.7711501441495585],\n",
       "    [1.4184529157664933, 5.389464971426497, 7.4646398558504465],\n",
       "    [2.5580924859855516, 2.5375605097052727, 2.883185284280556],\n",
       "    [3.1143575140144453, 4.8301494902947155, 10.352604715719448],\n",
       "    [3.837039312848619, 7.150526566566271, 11.440530152759882],\n",
       "    [1.8354106871513816, 0.21718343343372942, 1.7952598472401153],\n",
       "    [2.4092792536042937, 5.361795434695443, 0.9526095880601673],\n",
       "    [3.2631707463957116, 2.005914565304551, 12.283180411939833],\n",
       "    [3.0157115862736603, 5.495929330083792, 3.580505430831935],\n",
       "    [2.6567384137263415, 1.8717806699162092, 9.65528456916806],\n",
       "    [0.45932404603548915, 5.430511662642439, 2.797883481962169],\n",
       "    [4.421207304036525, 0.4754171305670741, 5.12115317800403],\n",
       "    [0.5791332673624365, 5.298461532475704, 6.033057074716202],\n",
       "    [5.093316732637565, 2.0692484675243006, 7.202732925283812],\n",
       "    [4.899856088460631, 3.1805179967780166, 4.830773919419623],\n",
       "    [0.7725939115393695, 4.18719200322198, 8.405016080580385],\n",
       "    [3.01770904955815, 5.0939519035004475, 7.1654785726644175],\n",
       "    [2.6547409504418567, 2.273758096499555, 6.070311427335584],\n",
       "    [0.658199116435084, 2.4138949640035956, 0.8468654541292677],\n",
       "    [1.2512426959634728, 6.8922928694329295, 8.114636821995978],\n",
       "    [5.21312595396451, 1.9371983373575705, 10.43790651803783],\n",
       "    [5.014250883564911, 4.953815035996407, 12.388924545870744]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.688536, 7.397757, 11.835869],\n",
       "   'angles': [86.2647, 80.8488, 88.8784],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.28486,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98452.xml target='_blank' >JVASP-98452</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 2.996,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1019747',\n",
       "  'search': '-Ca-K-O-Si'},\n",
       " {'jid': 'JVASP-44082',\n",
       "  'spg_number': '1',\n",
       "  'spg_symbol': 'P1',\n",
       "  'formula': 'LiFe2F5',\n",
       "  'formation_energy_peratom': -2.26851,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.078,\n",
       "  'atoms': {'lattice_mat': [[5.177548499152658,\n",
       "     0.1775863462555436,\n",
       "     -0.7086243438182083],\n",
       "    [-2.195695903973932, 4.81446070192135, 2.318238072488597],\n",
       "    [-1.2134529700424381, -0.3783945711942822, 7.405073847772348]],\n",
       "   'coords': [[-0.4071594509334564, 2.4810749348956755, 8.081164622958433],\n",
       "    [2.068172841531785, 0.3120581120676841, 2.488231039596078],\n",
       "    [4.2637212057115645, 0.08485551150040939, 0.16279103397433753],\n",
       "    [2.240626098919495, 2.35836209541758, 5.300160459481218],\n",
       "    [-0.5230273101936301, 2.144029064864466, 3.854605190230421],\n",
       "    [-0.2645537735289274, -0.354498366884712, 6.6409294928978735],\n",
       "    [-1.8981651911841448, 3.263272782522827, 7.3041599859322845],\n",
       "    [0.4475635876237531, 3.372219293587141, 5.209203878054493],\n",
       "    [-2.1733271556191815, 3.312826248172814, 4.345240361584435],\n",
       "    [0.8514267194625302, 1.0568799540436553, 1.0686000019348878],\n",
       "    [1.6287495009770265, 0.8241611024520303, 6.565401590671927],\n",
       "    [0.15526778376177303, 3.580595249511883, 2.4724202330713227],\n",
       "    [1.1419772623810895, 3.359576120146761, 8.242002081238342],\n",
       "    [-1.1683589569227335, 1.0921751777400484, 5.56078582931758],\n",
       "    [1.3113444387981967, 1.2487052309794533, 3.8564216415933403],\n",
       "    [3.7164396579148153, 1.0801100529822734, 1.910913796812969]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.228834, 5.777055, 7.513368],\n",
       "   'angles': [65.4862, 107.1695, 113.7297],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.777,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -3.40334,\n",
       "  'epsx': 41.4416,\n",
       "  'epsy': 47.0918,\n",
       "  'epsz': 45.9313,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -7.597999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.73397,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 92.93605425,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 49.59643936,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 43.33961489,\n",
       "  'max_ir_mode': 2.49,\n",
       "  'min_ir_mode': 0.02,\n",
       "  'n-Seebeck': -64.68666666666667,\n",
       "  'p-Seebeck': -66.47,\n",
       "  'n-powerfact': 69.51666666666667,\n",
       "  'p-powerfact': 70.72333333333334,\n",
       "  'ncond': 5801.833333333333,\n",
       "  'pcond': 5680.400000000001,\n",
       "  'nkappa': 9361896300000.0,\n",
       "  'pkappa': 9320750333333.334,\n",
       "  'ehull': 0.0398,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-44082.xml target='_blank' >JVASP-44082</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '1',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 3.798,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-44082.zip,https://ndownloader.figshare.com/files/22955090',\n",
       "   'OPT-LOPTICS,JVASP-44082.zip,https://ndownloader.figshare.com/files/24821675',\n",
       "   'OPT-Bandst,JVASP-44082.zip,https://ndownloader.figshare.com/files/23947193',\n",
       "   'TBMBJ,JVASP-44082.zip,https://ndownloader.figshare.com/files/23668097',\n",
       "   'DFT-SCF,JVASP-44082.zip,https://ndownloader.figshare.com/files/23376899'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-778826',\n",
       "  'search': '-F-Fe-Li'},\n",
       " {'jid': 'JVASP-64806',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4InSb',\n",
       "  'formation_energy_peratom': 0.06468,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.9984804277603185, 4.9984804277603185],\n",
       "    [4.9984804277603185, -0.0, 4.9984804277603185],\n",
       "    [4.9984804277603185, 4.9984804277603185, 0.0]],\n",
       "   'coords': [[6.258676078610463, 3.7382789229095823, 3.7382789229095823],\n",
       "    [6.258676078610463, 6.258676078610463, 6.258676078610463],\n",
       "    [3.7382789229095823, 6.258676078610463, 3.7382789229095823],\n",
       "    [3.7382789229095823, 3.7382789229095823, 6.258676078610463],\n",
       "    [2.49924, 2.49924, 2.49924],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'In', 'Sb'],\n",
       "   'abc': [7.068918, 7.068918, 7.068918],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.03295,\n",
       "  'epsx': 144.7337,\n",
       "  'epsy': 144.7337,\n",
       "  'epsz': 144.7337,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7487,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64806.xml target='_blank' >JVASP-64806</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.225,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64806.zip,https://ndownloader.figshare.com/files/24863411',\n",
       "   'OPT-Bandst,JVASP-64806.zip,https://ndownloader.figshare.com/files/23975171',\n",
       "   'DFT-SCF,JVASP-64806.zip,https://ndownloader.figshare.com/files/23488835'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-e6c62c898db7cf5e',\n",
       "  'search': '-Ba-In-Sb'},\n",
       " {'jid': 'JVASP-50767',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Li4CuF7',\n",
       "  'formation_energy_peratom': -2.54745,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.808,\n",
       "  'atoms': {'lattice_mat': [[5.850059224604144, -8e-16, -6.2865195e-09],\n",
       "    [-8e-16, 5.850059224604144, -6.2865196e-09],\n",
       "    [-2.92502912118461, -2.92502912118461, 4.136616499203651]],\n",
       "   'coords': [[-1.488021355362374, -1.166670614329969e-12, 3.0844334071193966],\n",
       "    [1.4880155053000956, -1.166766286688893e-12, 3.084433407122638],\n",
       "    [2.9250300000011666, 1.4370144946999026, 1.0521865928773617],\n",
       "    [2.9250300000011666, 4.413051355362374, 1.0521865928806033],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.554617788312967e-12, 4.554617788312967e-12, 1.9466091374702115],\n",
       "    [1.376459555235333, 1.376459555235333, 6.411347338e-12],\n",
       "    [1.3764595552353334, 4.473600444764666, 0.0],\n",
       "    [2.9250300000000005, 0.0, 2.06831],\n",
       "    [2.9250299999954437, 2.9250299999954437, 2.1900108625297885],\n",
       "    [4.473600444764666, 1.3764595552353334, 0.0],\n",
       "    [4.473600444764665, 4.473600444764665, -6.411347338e-12]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Cu',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.85006, 5.85006, 5.850062],\n",
       "   'angles': [120.0, 120.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [9.26, 9.26, 9.27], 'n': [2.35, 2.35, 2.34]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -2.69357,\n",
       "  'epsx': 13.2853,\n",
       "  'epsy': 13.2853,\n",
       "  'epsz': 13.2853,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.9209999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.09441,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 599.9911295500001,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 593.34203877,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 6.64909078,\n",
       "  'max_ir_mode': 3.28,\n",
       "  'min_ir_mode': 0.0,\n",
       "  'n-Seebeck': -303.24666666666667,\n",
       "  'p-Seebeck': 428.32,\n",
       "  'n-powerfact': 752.3666666666667,\n",
       "  'p-powerfact': 409.34666666666664,\n",
       "  'ncond': 8181.656666666667,\n",
       "  'pcond': 2231.2866666666664,\n",
       "  'nkappa': 50470936000000.02,\n",
       "  'pkappa': 25911503333333.34,\n",
       "  'ehull': 0.0771,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50767.xml target='_blank' >JVASP-50767</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.631,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-50767.zip,https://ndownloader.figshare.com/files/22956260',\n",
       "   'OPT-LOPTICS,JVASP-50767.zip,https://ndownloader.figshare.com/files/24825410',\n",
       "   'OPT-Bandst,JVASP-50767.zip,https://ndownloader.figshare.com/files/23946653',\n",
       "   'DFT-SCF,JVASP-50767.zip,https://ndownloader.figshare.com/files/23422610'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-759877',\n",
       "  'search': '-Cu-F-Li'},\n",
       " {'jid': 'JVASP-64916',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Li4BeTc',\n",
       "  'formation_energy_peratom': 0.51594,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 3.3288209156266535, 3.3288209156266535],\n",
       "    [3.3288209156266535, 0.0, 3.3288209156266535],\n",
       "    [3.3288209156266535, 3.3288209156266535, 0.0]],\n",
       "   'coords': [[2.4979542416113145, 2.4979542416113145, 2.4979542416113145],\n",
       "    [4.159689087208701, 2.4979542416113145, 4.159689087208701],\n",
       "    [4.159689087208701, 4.159689087208701, 2.4979542416113145],\n",
       "    [2.4979542416113145, 4.159689087208701, 4.159689087208701],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.99323, 4.99323, 4.99323]],\n",
       "   'elements': ['Li', 'Li', 'Li', 'Li', 'Be', 'Tc'],\n",
       "   'abc': [4.707662, 4.707662, 4.707662],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.629,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -1.71909,\n",
       "  'epsx': 154.5163,\n",
       "  'epsy': 154.5163,\n",
       "  'epsz': 154.5163,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.626,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.5713,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64916.xml target='_blank' >JVASP-64916</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.034,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64916.zip,https://ndownloader.figshare.com/files/24864050',\n",
       "   'OPT-Bandst,JVASP-64916.zip,https://ndownloader.figshare.com/files/23975654',\n",
       "   'DFT-SCF,JVASP-64916.zip,https://ndownloader.figshare.com/files/23489276'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-50d15abcc5f123a4',\n",
       "  'search': '-Be-Li-Tc'},\n",
       " {'jid': 'JVASP-43752',\n",
       "  'spg_number': '6',\n",
       "  'spg_symbol': 'Pm',\n",
       "  'formula': 'V6O7F5',\n",
       "  'formation_energy_peratom': -2.6941,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.657272462483502, -0.0062747397482652],\n",
       "    [9.020972577531985, 0.0, 0.0],\n",
       "    [0.0, -0.2133824756743706, -4.644877944571012]],\n",
       "   'coords': [[7.443233934034536, 4.634797374513538, -0.07410473928119873],\n",
       "    [1.5777360659654658, 4.634797374513538, -0.07410473928119873],\n",
       "    [4.510485, 4.193028277657589, -4.644802069399088],\n",
       "    [0.0, 2.2133043757298076, -2.3428370687079085],\n",
       "    [6.134851898621433, 2.368883646694951, -2.2852279294568705],\n",
       "    [2.886118101378569, 2.368883646694951, -2.2852279294568705],\n",
       "    [1.4881980838265045, 1.3330127731383299, -1.4029588658881766],\n",
       "    [7.532771916173493, 1.3330127731383299, -1.4029588658881766],\n",
       "    [4.510485, 3.04074912664871, -3.1832527876545473],\n",
       "    [7.542957851046753, 3.151180668869589, -3.2775115078595376],\n",
       "    [6.004242442690682, 3.6843252357601526, -0.918861128548362],\n",
       "    [3.016727557309321, 3.6843252357601526, -0.918861128548362],\n",
       "    [1.4780121489532474, 3.151180668869589, -3.2775115078595376],\n",
       "    [5.989970294736532, 0.7577595962350682, -3.705291792537469],\n",
       "    [0.0, 3.68547440016259, -0.9500482435252986],\n",
       "    [4.510485, 1.3304404528828726, -1.3393969024531636],\n",
       "    [0.0, 0.7646804619551847, -3.7590659885768343],\n",
       "    [3.030999705263467, 0.7577595962350682, -3.705291792537469]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.657274, 9.02097, 4.649779],\n",
       "   'angles': [90.0, 92.5531, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -5.82044,\n",
       "  'epsx': 231.4499,\n",
       "  'epsy': 145.0503,\n",
       "  'epsz': 167.1588,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 10.205,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -2.5833333333333344,\n",
       "  'p-Seebeck': -3.3700000000000023,\n",
       "  'n-powerfact': 608.0000000000001,\n",
       "  'p-powerfact': 621.1533333333334,\n",
       "  'ncond': 172722.24333333332,\n",
       "  'pcond': 170838.26666666666,\n",
       "  'nkappa': 244659953333333.28,\n",
       "  'pkappa': 244159730000000.0,\n",
       "  'ehull': 0.0214,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43752.xml target='_blank' >JVASP-43752</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '6',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.362,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-43752.zip,https://ndownloader.figshare.com/files/24820922',\n",
       "   'OPT-Bandst,JVASP-43752.zip,https://ndownloader.figshare.com/files/23946260',\n",
       "   'DFT-SCF,JVASP-43752.zip,https://ndownloader.figshare.com/files/23376383'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-777433',\n",
       "  'search': '-F-O-V'},\n",
       " {'jid': 'JVASP-98569',\n",
       "  'spg_number': '72',\n",
       "  'spg_symbol': 'Ibam',\n",
       "  'formula': 'Mg5Tl2',\n",
       "  'formation_energy_peratom': -0.06445,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.777344919569589,\n",
       "     -0.0002261393111773,\n",
       "     -2.2285124080724703],\n",
       "    [-1.2122738653327108, 6.560205848675843, -3.1381525293198935],\n",
       "    [0.0077680280980539, -0.0178305152144361, 8.613444877107398]],\n",
       "   'coords': [[2.3056666005389332, 0.4807153829947416, 5.971745825388111],\n",
       "    [1.9038485255401065, 4.797387513876868, 0.6310094370940184],\n",
       "    [0.8380618539573083, 3.2802247635914514, -2.1260714123772746],\n",
       "    [0.19833210264429538, 1.6218762083557818, 0.5131495249104477],\n",
       "    [2.267173399461065, 6.061434617005258, -2.724965825388109],\n",
       "    [2.6689914744598933, 1.7447624861231323, 2.615770562905982],\n",
       "    [-0.21968985180044523, 1.7456772729121859, 3.7290932855048085],\n",
       "    [4.792529851800445, 4.796472727087814, -0.4823132855048075],\n",
       "    [4.374507897355704, 4.920273791644218, 2.7336304750895533],\n",
       "    [3.7270081460426914, 3.2797552364085476, -3.2405885876227267],\n",
       "    [3.1680208331935793, 2.318776713283172, -0.390410596543181],\n",
       "    [4.943442448281702, 0.703876425501881, 4.205986706881063],\n",
       "    [-0.37060244828170225, 5.838273574498117, -0.9592067068810621],\n",
       "    [1.4048191668064183, 4.223373286716827, 3.6371905965431837]],\n",
       "   'elements': ['Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Mg',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl'],\n",
       "   'abc': [6.192246, 7.372512, 8.613462],\n",
       "   'angles': [115.3182, 111.0415, 90.0148],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.98881,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '150631',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98569.xml target='_blank' >JVASP-98569</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '72',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.399,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570849',\n",
       "  'search': '-Mg-Tl'},\n",
       " {'jid': 'JVASP-64463',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4InGa',\n",
       "  'formation_energy_peratom': 0.30197,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.028840557991917, 5.028840557991917],\n",
       "    [5.028840557991917, -0.0, 5.028840557991917],\n",
       "    [5.028840557991917, 5.028840557991917, -0.0]],\n",
       "   'coords': [[6.285972874238455, 3.7717121546016017, 3.7717121546016017],\n",
       "    [6.285972874238455, 6.285972874238455, 6.285972874238455],\n",
       "    [3.7717121546016017, 6.285972874238455, 3.7717121546016013],\n",
       "    [3.7717121546016013, 3.7717121546016013, 6.285972874238455],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.51442, 2.51442, 2.51442]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'In', 'Ga'],\n",
       "   'abc': [7.111854, 7.111854, 7.111854],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.72514,\n",
       "  'epsx': 178.9315,\n",
       "  'epsy': 178.9315,\n",
       "  'epsz': 178.9315,\n",
       "  'mepsx': 237.382,\n",
       "  'mepsy': 238.8233,\n",
       "  'mepsz': 236.7919,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6432,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64463.xml target='_blank' >JVASP-64463</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.791,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64463.zip,https://ndownloader.figshare.com/files/24862355',\n",
       "   'OPT-Bandst,JVASP-64463.zip,https://ndownloader.figshare.com/files/23973932',\n",
       "   'TBMBJ,JVASP-64463.zip,https://ndownloader.figshare.com/files/23686484',\n",
       "   'DFT-SCF,JVASP-64463.zip,https://ndownloader.figshare.com/files/23473928'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-68ffb3fd295be6d7',\n",
       "  'search': '-Ba-Ga-In'},\n",
       " {'jid': 'JVASP-86448',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'EuTaO4',\n",
       "  'formation_energy_peratom': -3.49061,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.057,\n",
       "  'atoms': {'lattice_mat': [[4.8060789949029665,\n",
       "     0.0070924807337348,\n",
       "     -1.775102919731783],\n",
       "    [-1.3167132201037752, 4.85870161467608, -2.0355084505026926],\n",
       "    [-0.0124931308856077, 0.0053970926476163, 6.604939969588458]],\n",
       "   'coords': [[0.9982403115865137, 3.0717015439601627, -0.22686741165392632],\n",
       "    [2.478639688413486, 1.7994884560398372, 3.0211974116539255],\n",
       "    [3.9536464144471535, 0.496703111160235, -0.38420863544120537],\n",
       "    [-0.4767664144471546, 4.3744868888397646, 3.178538635441206],\n",
       "    [-1.0454554584132894, 3.8417469879208173, -1.1949447371680229],\n",
       "    [2.3484283137434385, 1.325451663912887, -1.140339437700166],\n",
       "    [-0.2837445415867108, 1.0223530120791828, 5.764374737168025],\n",
       "    [1.128451686256561, 3.545738336087114, 3.9346694377001654],\n",
       "    [0.49513862833441546, 1.7700329292595383, 1.66014690172154],\n",
       "    [3.356474364751419, 0.2725713488054236, 1.3824404894848707],\n",
       "    [2.9817413716655854, 3.101157070740461, 1.1341830982784582],\n",
       "    [0.12040563524858357, 4.598618651194576, 1.4118895105151277]],\n",
       "   'elements': ['Eu',\n",
       "    'Eu',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.12342, 5.429916, 6.604954],\n",
       "   'angles': [111.9427, 110.3797, 95.5292],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -7.45563,\n",
       "  'epsx': 5.1287,\n",
       "  'epsy': 4.7598,\n",
       "  'epsz': 4.8489,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '153361,109185',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0053,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86448.xml target='_blank' >JVASP-86448</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 8.545,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86448.zip,https://ndownloader.figshare.com/files/25254065',\n",
       "   'OPT-Bandst,JVASP-86448.zip,https://ndownloader.figshare.com/files/24008513',\n",
       "   'DFT-SCF,JVASP-86448.zip,https://ndownloader.figshare.com/files/23567480'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-4271',\n",
       "  'search': '-Eu-O-Ta'},\n",
       " {'jid': 'JVASP-89270',\n",
       "  'spg_number': '121',\n",
       "  'spg_symbol': 'I-42m',\n",
       "  'formula': 'VCu3O4',\n",
       "  'formation_energy_peratom': -1.33922,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.463,\n",
       "  'atoms': {'lattice_mat': [[4.170216139749753,\n",
       "     1.49138e-11,\n",
       "     -1.8911870653662866],\n",
       "    [-0.8576504903898031, 4.081070802464704, -1.8911870648793205],\n",
       "    [0.0031811252931973, 0.0039188661526098, 5.550436247118487]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.40090749999999986, 3.0627625000000003, 0.8840300000000001],\n",
       "    [1.6562849999999998, 2.040535, -1.89119],\n",
       "    [2.9148425, 1.0222275, 0.8840300000000001],\n",
       "    [0.37061820605313456, 0.4566015547648415, 3.865939291863696],\n",
       "    [0.651652322150988, 3.628388445234951, -1.0577889747463713],\n",
       "    [3.416810187168508, 1.383938447882416, -1.0577889747485518],\n",
       "    [2.1924192846273685, 2.7010515521177942, 1.7857586576312259]],\n",
       "   'elements': ['V', 'Cu', 'Cu', 'Cu', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [4.57901, 4.579006, 5.550442],\n",
       "   'angles': [114.3614, 114.3614, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -3.45715,\n",
       "  'epsx': 12.172,\n",
       "  'epsy': 12.2098,\n",
       "  'epsz': 12.4545,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '418372',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0459,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89270.xml target='_blank' >JVASP-89270</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '121',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.368,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-510657',\n",
       "  'search': '-Cu-O-V'},\n",
       " {'jid': 'JVASP-65032',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BeP4Rh',\n",
       "  'formation_energy_peratom': 0.86367,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 3.5261850291620314, 3.5261850291620314],\n",
       "    [3.5261850291620314, 0.0, 3.5261850291620314],\n",
       "    [3.5261850291620314, 3.5261850291620314, 0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.4293195362141065, 2.623060463785892, 2.623060463785892],\n",
       "    [2.623060463785892, 2.623060463785892, 4.4293195362141065],\n",
       "    [4.4293195362141065, 4.4293195362141065, 4.4293195362141065],\n",
       "    [2.623060463785892, 4.4293195362141065, 2.623060463785892],\n",
       "    [1.763095, 1.763095, 1.763095]],\n",
       "   'elements': ['Be', 'P', 'P', 'P', 'P', 'Rh'],\n",
       "   'abc': [4.986786, 4.986786, 4.986786],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 90,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -2.82702,\n",
       "  'epsx': 307.3106,\n",
       "  'epsy': 307.3106,\n",
       "  'epsz': 307.3106,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.3045,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65032.xml target='_blank' >JVASP-65032</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.466,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65032.zip,https://ndownloader.figshare.com/files/24890639',\n",
       "   'OPT-Bandst,JVASP-65032.zip,https://ndownloader.figshare.com/files/23976509',\n",
       "   'DFT-SCF,JVASP-65032.zip,https://ndownloader.figshare.com/files/23489738'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-0fd20cf5eb963639',\n",
       "  'search': '-Be-P-Rh'},\n",
       " {'jid': 'JVASP-97585',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'Tm2Ni17',\n",
       "  'formation_energy_peratom': -0.24466,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[8.212303620228177, -1.72786e-11, -0.0],\n",
       "    [-4.106151805144011, 7.112063560847149, -0.0],\n",
       "    [0.0, -0.0, 7.964674176407584]],\n",
       "   'coords': [[4.106150041061475, 2.370686642959815, 1.9911675],\n",
       "    [0.0, 0.0, 1.9911675],\n",
       "    [-4.106147422101951e-08, 4.741373357040185, 5.9735025],\n",
       "    [0.0, 0.0, 5.9735025],\n",
       "    [-2.074040280792264, 5.938820976454947, 4.161729368853241],\n",
       "    [-4.1061531285616075e-08, 2.3464781182107686, 4.161729368853241],\n",
       "    [2.0740401986691954, 5.938820976454944, 4.161729368853241],\n",
       "    [2.0321098013308045, 1.1732390235450574, 0.17939436885318444],\n",
       "    [4.106150041061533, 4.765581881789231, 3.8029406311468152],\n",
       "    [6.180190280792266, 1.1732390235450538, 0.17939436885318444],\n",
       "    [-2.4198658732670126, 4.78359267482648, 1.9911675],\n",
       "    [-2.074040280792264, 5.938820976454947, 7.785275631146759],\n",
       "    [2.0740401986691954, 5.938820976454944, 7.785275631146759],\n",
       "    [2.0321098013308045, 1.1732390235450574, 3.8029406311468152],\n",
       "    [6.180190280792266, 1.1732390235450538, 3.8029406311468152],\n",
       "    [-4.1061531285616075e-08, 2.3464781182107686, 7.785275631146759],\n",
       "    [1.1733699121921923, 2.6245984673762397, 1.9911675],\n",
       "    [1.2464959610748232, 6.815928857797283, 1.9911675],\n",
       "    [4.106150041061533, 4.765581881789231, 0.17939436885318444],\n",
       "    [-4.106147422101951e-08, 4.741373357040185, 0.8024686194233601],\n",
       "    [2.9327800878078087, 4.487461532623763, 5.9735025],\n",
       "    [4.106150041061475, 2.370686642959815, 4.784803619423362],\n",
       "    [4.106150041061475, 2.370686642959815, 7.162201380576638],\n",
       "    [-4.106147422101951e-08, 4.741373357040185, 3.179866380576641],\n",
       "    [4.10615, 0.0, 0.0],\n",
       "    [2.053075, 3.55603, 3.982335],\n",
       "    [-2.053075, 3.55603, 3.982335],\n",
       "    [-2.053075, 3.55603, 0.0],\n",
       "    [2.053075, 3.55603, 0.0],\n",
       "    [4.10615, 0.0, 3.982335],\n",
       "    [-1.2464959610748236, 6.815928857797285, 1.9911675],\n",
       "    [1.6862841267329889, 2.328467325173526, 5.9735025],\n",
       "    [5.279519912192187, 4.487461532623762, 5.9735025],\n",
       "    [-1.1733699121921881, 2.624598467376241, 1.9911675],\n",
       "    [2.4198658732670126, 4.783592674826475, 1.9911675],\n",
       "    [2.8596540389251803, 0.296131142202717, 5.9735025],\n",
       "    [5.352645961074826, 0.2961311422027149, 5.9735025],\n",
       "    [6.526015873267013, 2.3284673251735217, 5.9735025]],\n",
       "   'elements': ['Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Tm',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni'],\n",
       "   'abc': [8.2123, 8.2123, 7.96467],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.66861,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 12.487,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '105434,646991',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97585.xml target='_blank' >JVASP-97585</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 9.536,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 38,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-11527',\n",
       "  'search': '-Ni-Tm'},\n",
       " {'jid': 'JVASP-38648',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'NiRuO3',\n",
       "  'formation_energy_peratom': -0.05979,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.7138632432871224, 0.0, 0.0],\n",
       "    [0.0, 3.7138632432871224, 0.0],\n",
       "    [-0.0, -0.0, 3.7138632432871224]],\n",
       "   'coords': [[1.85693, 1.85693, 1.85693],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.85693, 1.85693, 0.0],\n",
       "    [0.0, 1.85693, 1.85693],\n",
       "    [1.85693, 0.0, 1.85693]],\n",
       "   'elements': ['Ni', 'Ru', 'O', 'O', 'O'],\n",
       "   'abc': [3.71386, 3.71386, 3.71386],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.745,\n",
       "  'spillage': 0.129,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 0.4396,\n",
       "  'maxdiff_bz': 0.4199,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -3.45873,\n",
       "  'epsx': 341.2255,\n",
       "  'epsy': 341.2255,\n",
       "  'epsz': 341.2255,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 4.473,\n",
       "  'max_efg': 92.204,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -2.9,\n",
       "  'p-Seebeck': -2.77,\n",
       "  'n-powerfact': 35.79,\n",
       "  'p-powerfact': 32.68,\n",
       "  'ncond': 4268507.4,\n",
       "  'pcond': 4266262.3,\n",
       "  'nkappa': 6458145700000000.0,\n",
       "  'pkappa': 6449471300000000.0,\n",
       "  'ehull': 0.9909,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Ni',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['Ru',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-46.102',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-46.102',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '92.204']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38648.xml target='_blank' >JVASP-38648</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.735,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38648.zip,https://ndownloader.figshare.com/files/24293963',\n",
       "   'OPT-Bandst,JVASP-38648.zip,https://ndownloader.figshare.com/files/23908988',\n",
       "   'DFT-SCF,JVASP-38648.zip,https://ndownloader.figshare.com/files/23356880'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-976848',\n",
       "  'search': '-Ni-O-Ru'},\n",
       " {'jid': 'JVASP-37028',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'TiInFe2',\n",
       "  'formation_energy_peratom': -0.07574,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.0322342724503466, 3.0322342724503466, 0.0],\n",
       "    [3.0322342724503466, -0.0, -3.0322342724503466],\n",
       "    [-0.0, 3.0322342724503466, -3.0322342724503466]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [3.03223, 3.03223, -3.03223],\n",
       "    [1.516115, 1.516115, -1.516115],\n",
       "    [4.548345, 4.548345, -4.548345]],\n",
       "   'elements': ['Ti', 'In', 'Fe', 'Fe'],\n",
       "   'abc': [4.288221, 4.288221, 4.288221],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.907,\n",
       "  'spillage': 2.041,\n",
       "  'elastic_tensor': [[256.3, 127.8, 127.8, 0.0, -0.0, -0.0],\n",
       "   [127.8, 256.3, 127.8, 0.0, 0.0, -0.0],\n",
       "   [127.8, 127.8, 256.3, -0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, 80.7, -0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, 80.7, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 0.0, 80.7]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 0.5928,\n",
       "  'maxdiff_bz': 0.6227,\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -3.47159,\n",
       "  'epsx': 105.6924,\n",
       "  'epsy': 105.6924,\n",
       "  'epsz': 105.6924,\n",
       "  'mepsx': 148.45,\n",
       "  'mepsy': 148.45,\n",
       "  'mepsz': 148.45,\n",
       "  'modes': [-0.05,\n",
       "   -0.05,\n",
       "   -0.05,\n",
       "   81.88,\n",
       "   146.17,\n",
       "   180.17,\n",
       "   193.85,\n",
       "   202.04,\n",
       "   213.92,\n",
       "   215.78,\n",
       "   232.47,\n",
       "   241.83,\n",
       "   251.48,\n",
       "   258.71],\n",
       "  'magmom_outcar': 0.9899999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 17.91,\n",
       "  'p-Seebeck': 17.75,\n",
       "  'n-powerfact': 410.95,\n",
       "  'p-powerfact': 405.2,\n",
       "  'ncond': 1281070.3,\n",
       "  'pcond': 1285393.3,\n",
       "  'nkappa': 1832634900000000.0,\n",
       "  'pkappa': 1840277100000000.0,\n",
       "  'ehull': 0.1667,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37028.xml target='_blank' >JVASP-37028</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.171,\n",
       "  'poisson': 0.31,\n",
       "  'raw_files': ['FD-ELAST,JVASP-37028.zip,https://ndownloader.figshare.com/files/23037908',\n",
       "   'OPT-LOPTICS,JVASP-37028.zip,https://ndownloader.figshare.com/files/24290303',\n",
       "   'OPT-Bandst,JVASP-37028.zip,https://ndownloader.figshare.com/files/23885159',\n",
       "   'TBMBJ,JVASP-37028.zip,https://ndownloader.figshare.com/files/23641034',\n",
       "   'DFT-SCF,JVASP-37028.zip,https://ndownloader.figshare.com/files/23353085'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 170.63,\n",
       "  'shear_modulus_gv': 74.12,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-998965',\n",
       "  'search': '-Fe-In-Ti'},\n",
       " {'jid': 'JVASP-86377',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'Ce7O12',\n",
       "  'formation_energy_peratom': -3.69112,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.6793558474319115,\n",
       "     -0.0175668372065102,\n",
       "     -1.117981921363004],\n",
       "    [-1.317813732476241, 6.548088544546951, -1.1179829026488513],\n",
       "    [-0.0144225005908837, -0.017566849219746, 6.772257381900252]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.13106703991998134, 3.927110561742233, 1.2012267068460585],\n",
       "    [1.8088023338567258, 0.8932269439460538, 3.5794868270898133],\n",
       "    [1.7301120278249018, 4.564847344364609, 4.6027634469843335],\n",
       "    [5.216062960080009, 2.5858394382578127, 3.3350732931539335],\n",
       "    [3.5383276661432737, 5.619723056053946, 0.956813172910187],\n",
       "    [3.6170179721750984, 1.9481026556353902, -0.06646344698433335],\n",
       "    [3.219507024883793, 2.7119524938189707, 4.468710024148404],\n",
       "    [1.6993849064588762, 5.367302396256736, 2.4481417702901656],\n",
       "    [6.12071129430117, 0.44520084276592525, 3.4713815299209823],\n",
       "    [3.6477450935411238, 1.145647603743263, 2.0881582297098356],\n",
       "    [4.740328372142647, 3.6859385642790143, 1.2776602265335602],\n",
       "    [2.0452325496416908, 0.42271022076636616, 5.847089373574401],\n",
       "    [5.771580535548486, 2.0883888064404306, -0.9368001391446832],\n",
       "    [-0.77358129430117, 6.067749157234075, 1.0649184700790189],\n",
       "    [3.30189745035831, 6.0902397792336345, -1.310789373574401],\n",
       "    [-0.4244505355484851, 4.424561193559571, 5.473100139144683],\n",
       "    [2.1276229751162177, 3.800997506180983, 0.06758997585160392],\n",
       "    [0.6068016278573526, 2.827011435720987, 3.2586397734664403]],\n",
       "   'elements': ['Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.772299, 6.772295, 6.772298],\n",
       "   'angles': [99.6236, 99.6235, 99.6236],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.997,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -6.78631,\n",
       "  'epsx': 44.4876,\n",
       "  'epsy': 44.7444,\n",
       "  'epsz': 44.3389,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.544,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '88754,88755,88756',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86377.xml target='_blank' >JVASP-86377</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 6.584,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86377.zip,https://ndownloader.figshare.com/files/25259681',\n",
       "   'OPT-Bandst,JVASP-86377.zip,https://ndownloader.figshare.com/files/24008093',\n",
       "   'DFT-SCF,JVASP-86377.zip,https://ndownloader.figshare.com/files/23567354'],\n",
       "  'nat': 19,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-2629',\n",
       "  'search': '-Ce-O'},\n",
       " {'jid': 'JVASP-64879',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Be2NbCu',\n",
       "  'formation_energy_peratom': 0.17044,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-2.048542191096739,\n",
       "     2.048542191096739,\n",
       "     2.8994730340225465],\n",
       "    [2.048542191096739, -2.048542191096739, 2.8994730340225465],\n",
       "    [2.048542191096739, 2.048542191096739, -2.8994730340225465]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.04854, 0.0, 1.449735],\n",
       "    [0.0, 2.04854, 1.449735],\n",
       "    [0.0, 0.0, 2.89947]],\n",
       "   'elements': ['Be', 'Be', 'Nb', 'Cu'],\n",
       "   'abc': [4.098775, 4.098775, 4.098775],\n",
       "   'angles': [120.0274, 120.0274, 89.9526],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -2.74052,\n",
       "  'epsx': 98.2988,\n",
       "  'epsy': 98.2988,\n",
       "  'epsz': 98.6875,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.359,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64879.xml target='_blank' >JVASP-64879</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.953,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64879.zip,https://ndownloader.figshare.com/files/24863726',\n",
       "   'OPT-Bandst,JVASP-64879.zip,https://ndownloader.figshare.com/files/23975420',\n",
       "   'DFT-SCF,JVASP-64879.zip,https://ndownloader.figshare.com/files/23489111'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-0a97559689e723da',\n",
       "  'search': '-Be-Cu-Nb'},\n",
       " {'jid': 'JVASP-107785',\n",
       "  'spg_number': '131',\n",
       "  'spg_symbol': 'P4_2/mmc',\n",
       "  'formula': 'CrO',\n",
       "  'formation_energy_peratom': -1.51566,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.7006398437238985,\n",
       "     -0.2936574818030016,\n",
       "     -1.1910197487722594],\n",
       "    [-1.8824033746563391, 2.8840899443558543, 2.3821167547972744],\n",
       "    [-0.2563083596743915, 0.3924302471469211, 6.679860585990486]],\n",
       "   'coords': [[-0.2307429386259258, 0.35326757358964084, 6.011949131035573],\n",
       "    [-0.10257254875121623, 0.15706880997166847, 2.6720132162973167],\n",
       "    [-0.10028463069493755, 2.0748324128591156, 2.1931987591479554],\n",
       "    [0.7133989956720984, 0.8296554966695742, 4.341885487639112]],\n",
       "   'elements': ['Cr', 'Cr', 'O', 'O'],\n",
       "   'abc': [2.96618, 4.187589, 6.696284],\n",
       "   'angles': [51.316, 116.1805, 134.9003],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.238,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.30704,\n",
       "  'epsx': 5.3458,\n",
       "  'epsy': 3.83,\n",
       "  'epsz': 7.003,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 5.818,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.239,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107785.xml target='_blank' >JVASP-107785</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '131',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.91,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1285046',\n",
       "  'search': '-Cr-O'},\n",
       " {'jid': 'JVASP-98366',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'BiP4HO12',\n",
       "  'formation_energy_peratom': -2.01066,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.093,\n",
       "  'atoms': {'lattice_mat': [[6.568346085202853,\n",
       "     -0.0033590040642617,\n",
       "     -2.6616464646534155],\n",
       "    [-3.5211649778003133, 7.746034752275327, -1.328926631621671],\n",
       "    [0.0086592355412752, -0.0575391433996192, 8.873393393247948]],\n",
       "   'coords': [[-0.2946814715565116, 1.9933456434026515, 1.705307820328149],\n",
       "    [3.350531471556509, 5.691784356597353, 3.1775021796718517],\n",
       "    [-0.7778461190198366, 3.01209887584853, 5.125870752184777],\n",
       "    [3.8336961190198413, 4.673031124151466, -0.24306075218478065],\n",
       "    [0.717565569447221, 1.4877288039908785, 7.0965111362597035],\n",
       "    [2.3382844305527817, 6.197401196009121, -2.2137011362597048],\n",
       "    [-0.25705316415351165, 6.748900489908245, -0.8799790621805818],\n",
       "    [3.3129031641535107, 0.9362295100917621, 5.762789062180582],\n",
       "    [0.017245136437021292, 5.48867123628571, 1.7448263845104246],\n",
       "    [3.0386048635629748, 2.1964587637142867, 3.137983615489582],\n",
       "    [2.959317572963439, 1.1566292722650469, 0.5503982165249465],\n",
       "    [0.0965324270365608, 6.528500727734955, 4.332411783475049],\n",
       "    [4.278438896230088, 3.245884838060435, -0.2208641769012324],\n",
       "    [4.524436112061903, 1.997932041826432, 2.5756480083710995],\n",
       "    [-1.4685861120619075, 5.687197958173572, 2.307161991628905],\n",
       "    [2.8953058200946047, 3.509124038571962, 3.8524969797657467],\n",
       "    [0.16054417990539754, 4.1760059614280385, 1.0303130202342567],\n",
       "    [0.9476510673892734, 5.846793598934126, 2.872841387802155],\n",
       "    [2.1081989326107253, 1.8383364010658725, 2.0099686121978486],\n",
       "    [2.9377804814526063, 0.9944358852262265, 4.211609829960128],\n",
       "    [4.666208560924204, 1.471381445318615, 6.04439725484443],\n",
       "    [-1.6103585609242004, 6.213748554681383, -1.1615872548444297],\n",
       "    [-1.2225888962300884, 4.43924516193956, 5.103674176901231],\n",
       "    [3.54467906649226, 0.4943568339019923, 0.07173550838778923],\n",
       "    [0.848182548323457, 5.914141670078772, -1.6130824240028],\n",
       "    [2.2076674516765413, 1.7709883299212248, 6.495892424002806],\n",
       "    [2.9035828151075234, 7.445183090102794, -1.6034810881412331],\n",
       "    [0.15226718489247765, 0.23994690989720766, 6.486291088141229],\n",
       "    [0.11806951854739323, 6.690694114773775, 0.6712001700398708],\n",
       "    [0.8794056963167811, 1.647827133411326, -0.2976945459786558],\n",
       "    [3.10174834283975, 4.897818664675202, -1.6733491266489298],\n",
       "    [-0.04589834283974741, 2.7873113353247962, 6.556159126648932],\n",
       "    [2.9621037195421516, 5.210295848891947, 0.8541409444690959],\n",
       "    [0.09374628045785405, 2.474834151108045, 4.028669055530902],\n",
       "    [-0.48882906649226926, 7.190773166098006, 4.811074491612222],\n",
       "    [2.1764443036832204, 6.037302866588668, 5.180504545978661]],\n",
       "   'elements': ['Bi',\n",
       "    'Bi',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'H',\n",
       "    'H',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.087144, 8.611945, 8.873581],\n",
       "   'angles': [99.2383, 112.0024, 108.7483],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.28624,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '1967',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98366.xml target='_blank' >JVASP-98366</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 3.877,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-24348',\n",
       "  'search': '-Bi-H-O-P'},\n",
       " {'jid': 'JVASP-97634',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'TaP4S5Cl5',\n",
       "  'formation_energy_peratom': -0.67206,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.895,\n",
       "  'atoms': {'lattice_mat': [[6.274398671743,\n",
       "     -0.0576174708421551,\n",
       "     -1.5181159847321932],\n",
       "    [-3.319035001222004, 9.414212475889173, -1.309116750773021],\n",
       "    [0.0021577225357427, 0.055604683566274, 12.720142875979711]],\n",
       "   'coords': [[1.5443179723421117, 2.4538370892531334, 0.9723980316431277],\n",
       "    [1.4132020276578874, 6.958352910746868, 8.920501968356879],\n",
       "    [-0.9355133439565358, 3.996221416487687, 8.125774149860694],\n",
       "    [3.025571316569589, 8.402043878269803, 0.6163573196461026],\n",
       "    [3.893033343956537, 5.41596858351231, 1.7671258501393086],\n",
       "    [2.447959789349887, 6.41149243769159, 3.1996028134809964],\n",
       "    [-0.06805131656959038, 1.0101461217301988, 9.276542680353892],\n",
       "    [-1.95285904455664, 7.705997466942814, 5.26804297388384],\n",
       "    [0.5095602106501109, 3.0006975623084133, 6.693297186518996],\n",
       "    [4.910379044556641, 1.7061925330571892, 4.624857026116163],\n",
       "    [1.4264597764848925, 7.665394021375119, 1.893110260124466],\n",
       "    [3.8921141705155806, 6.522834052027209, -0.030209640349695463],\n",
       "    [-0.7661385033831507, 6.000653470311964, 4.531256467070813],\n",
       "    [3.9834846411280083, 3.445412690185426, 1.3867702814709042],\n",
       "    [-0.9345941705155775, 2.8893559479727933, 9.923109640349693],\n",
       "    [3.7236585033831546, 3.4115365296880333, 5.361643532929187],\n",
       "    [-1.9234084052649731, 9.157291844106364, 3.6791755694073203],\n",
       "    [-1.0259646411280128, 5.966777309814576, 8.506129718529099],\n",
       "    [1.5310602235151136, 1.7467959786248897, 7.999789739875533],\n",
       "    [4.880928405264973, 0.2548981558936365, 6.213724430592675],\n",
       "    [0.6675019234286065, 7.3661226227890175, -1.6377216475060918],\n",
       "    [2.287858076571393, 1.990467377210983, -1.1895183524939095],\n",
       "    [0.8065956582100523, 4.574986176907472, 0.3576952620456008],\n",
       "    [2.150924341789942, 4.837203823092534, 9.535204737954407],\n",
       "    [2.6861538931373805, 0.5176747406477633, 1.712796205916752],\n",
       "    [1.8194157266505522, 6.429913555940404, 6.62892586626573],\n",
       "    [0.27136610686262147, 8.89451525935224, 8.180103794083248],\n",
       "    [3.465000140729331, 7.955270168219953, 9.190997301594239],\n",
       "    [-0.507480140729332, 1.4569198317800476, 0.7019026984057682],\n",
       "    [1.138104273349443, 2.9822764440596115, 3.263974133734268]],\n",
       "   'elements': ['Ta',\n",
       "    'Ta',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl'],\n",
       "   'abc': [6.455703, 10.06763, 12.720262],\n",
       "   'angles': [97.2385, 103.5935, 107.3485],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.20273,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '419156',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97634.xml target='_blank' >JVASP-97634</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 2.846,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 30,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-560192',\n",
       "  'search': '-Cl-P-S-Ta'},\n",
       " {'jid': 'JVASP-63927',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ZnFe',\n",
       "  'formation_energy_peratom': 1.09065,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.91851480463691, 4.91851480463691],\n",
       "    [4.91851480463691, -0.0, 4.91851480463691],\n",
       "    [4.91851480463691, 4.91851480463691, 0.0]],\n",
       "   'coords': [[6.14390697098377, 3.6931081105062087, 3.6931081105062087],\n",
       "    [6.14390697098377, 6.14390697098377, 6.14390697098377],\n",
       "    [3.6931081105062087, 6.14390697098377, 3.6931081105062087],\n",
       "    [3.6931081105062087, 3.6931081105062087, 6.14390697098377],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.459255, 2.459255, 2.459255]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Zn', 'Fe'],\n",
       "   'abc': [6.955824, 6.955824, 6.955824],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.495,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': 0.8957,\n",
       "  'epsx': 206.4157,\n",
       "  'epsy': 206.4157,\n",
       "  'epsz': 206.4157,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.17300000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1935,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63927.xml target='_blank' >JVASP-63927</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.679,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63927.zip,https://ndownloader.figshare.com/files/24865403',\n",
       "   'OPT-Bandst,JVASP-63927.zip,https://ndownloader.figshare.com/files/23976233',\n",
       "   'DFT-SCF,JVASP-63927.zip,https://ndownloader.figshare.com/files/23471555'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-2c66b3df8357f922',\n",
       "  'search': '-Ba-Fe-Zn'},\n",
       " {'jid': 'JVASP-97999',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'LiVSi2O6',\n",
       "  'formation_energy_peratom': -2.73048,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.130724922104942,\n",
       "     0.0029563479117162,\n",
       "     1.3673914378367202],\n",
       "    [1.5285108258853595, 6.287572860476355, 0.7689234244841375],\n",
       "    [0.0004782498670384, 0.0352237501035707, 6.5161320421771896]],\n",
       "   'coords': [[4.250887899733461, 1.683872291811536, 6.028205228380979],\n",
       "    [2.40879796200043, 4.64182845210461, 2.6241766866397027],\n",
       "    [5.239196238827534, 5.727649347406835, 2.3112267136480567],\n",
       "    [1.420566254212994, 0.5981323659757807, 6.341258642320376],\n",
       "    [5.165339467990711, 5.019121980353024, 5.6361888924140064],\n",
       "    [1.4943386530657274, 1.3066261234955252, 3.016256726326645],\n",
       "    [2.3175052077283738, 3.8618473590595, 6.014906324885857],\n",
       "    [4.342175944666732, 2.4639246429898, 2.637529292041144],\n",
       "    [1.3164770438103268, 4.102493535157651, 4.739285354463557],\n",
       "    [3.8644259820026776, 4.032722137021577, 5.488469473717324],\n",
       "    [5.343070281177523, 2.2231399670705376, 3.913239368035047],\n",
       "    [1.0471315449392735, 0.6998369954926316, 4.438794242806112],\n",
       "    [4.65670113778448, 1.3091698968527379, 1.4977190693648772],\n",
       "    [2.003023372987025, 5.016583657936291, 7.154743677269069],\n",
       "    [2.245540442185284, 2.343639119077878, 6.54566650725785],\n",
       "    [5.612708921840276, 5.6258746162291375, 4.213676073773786],\n",
       "    [4.41430522207765, 3.9821108504829925, 2.106769964914683],\n",
       "    [1.8166186070717831, 0.1835447884133343, 1.847332675738286],\n",
       "    [2.795181813175427, 2.2931529865508464, 3.163833468091569],\n",
       "    [4.84311434023948, 6.142212463779308, 6.80510738007393]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'V',\n",
       "    'V',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.309807, 6.51622, 6.516225],\n",
       "   'angles': [82.9213, 75.0728, 75.0732],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.16149,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.657,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '59244,152074,55164,159535',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0125,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97999.xml target='_blank' >JVASP-97999</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.32,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19043',\n",
       "  'search': '-Li-O-Si-V'},\n",
       " {'jid': 'JVASP-64745',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TiCu',\n",
       "  'formation_energy_peratom': 0.94781,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.062326487885739, 5.062326487885739],\n",
       "    [5.062326487885739, 0.0, 5.062326487885739],\n",
       "    [5.062326487885739, 5.062326487885739, -0.0]],\n",
       "   'coords': [[6.326823747152303, 3.7978362528477314, 3.7978362528477314],\n",
       "    [6.326823747152303, 6.326823747152303, 6.326823747152303],\n",
       "    [3.7978362528477314, 6.326823747152303, 3.7978362528477314],\n",
       "    [3.7978362528477314, 3.7978362528477314, 6.326823747152303],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.531165, 2.531165, 2.531165]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ti', 'Cu'],\n",
       "   'abc': [7.159216, 7.159216, 7.159216],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.388,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.40887,\n",
       "  'epsx': 187.9336,\n",
       "  'epsy': 187.9336,\n",
       "  'epsz': 187.9336,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.4699999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0015,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64745.xml target='_blank' >JVASP-64745</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.229,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64745.zip,https://ndownloader.figshare.com/files/24863186',\n",
       "   'OPT-Bandst,JVASP-64745.zip,https://ndownloader.figshare.com/files/23974922',\n",
       "   'DFT-SCF,JVASP-64745.zip,https://ndownloader.figshare.com/files/23488643'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-d09c554dec422310',\n",
       "  'search': '-Ba-Cu-Ti'},\n",
       " {'jid': 'JVASP-64019',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TiBe',\n",
       "  'formation_energy_peratom': 1.18817,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.953443475153093, 4.953443475153093],\n",
       "    [4.953443475153093, 0.0, 4.953443475153093],\n",
       "    [4.953443475153093, 4.953443475153093, 0.0]],\n",
       "   'coords': [[6.189802526290042, 3.7170725202699706, 3.7170725202699706],\n",
       "    [6.189802526290042, 6.189802526290042, 6.189802526290042],\n",
       "    [3.7170725202699706, 6.189802526290042, 3.7170725202699706],\n",
       "    [3.7170725202699706, 3.7170725202699706, 6.189802526290042],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.47672, 2.47672, 2.47672]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ti', 'Be'],\n",
       "   'abc': [7.005222, 7.005222, 7.005222],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.14766,\n",
       "  'epsx': 211.7768,\n",
       "  'epsy': 211.7768,\n",
       "  'epsz': 211.7768,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.2458,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64019.xml target='_blank' >JVASP-64019</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.141,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64019.zip,https://ndownloader.figshare.com/files/24865595',\n",
       "   'OPT-Bandst,JVASP-64019.zip,https://ndownloader.figshare.com/files/23976800',\n",
       "   'TBMBJ,JVASP-64019.zip,https://ndownloader.figshare.com/files/23686121',\n",
       "   'DFT-SCF,JVASP-64019.zip,https://ndownloader.figshare.com/files/23471984'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-8e163f5c95afabe7',\n",
       "  'search': '-Ba-Be-Ti'},\n",
       " {'jid': 'JVASP-64205',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CaNb',\n",
       "  'formation_energy_peratom': 0.84294,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.154240583829481, 5.154240583829481],\n",
       "    [5.154240583829481, 0.0, 5.154240583829481],\n",
       "    [5.154240583829481, 5.154240583829481, 0.0]],\n",
       "   'coords': [[6.455230461166006, 3.8532495388340293, 3.8532495388340293],\n",
       "    [6.455230461166006, 6.455230461166006, 6.455230461166006],\n",
       "    [3.8532495388340293, 6.455230461166006, 3.853249538834029],\n",
       "    [3.853249538834029, 3.853249538834029, 6.455230461166006],\n",
       "    [2.57712, 2.57712, 2.57712],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ca', 'Nb'],\n",
       "   'abc': [7.289196, 7.289196, 7.289196],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.412,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[18.3, 10.0, 10.0, 0.0, -0.0, 0.0],\n",
       "   [10.0, 18.3, 10.0, -0.0, 0.0, -0.0],\n",
       "   [10.0, 10.0, 18.3, 0.0, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, -4.1, -0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, -0.0, -4.1, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, -0.0, -4.1]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.06283,\n",
       "  'epsx': 191.1652,\n",
       "  'epsy': 191.1652,\n",
       "  'epsz': 191.1652,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-53.42,\n",
       "   -40.95,\n",
       "   -8.06,\n",
       "   -0.15,\n",
       "   13.54,\n",
       "   17.02,\n",
       "   17.43,\n",
       "   20.23,\n",
       "   30.22,\n",
       "   45.76,\n",
       "   53.9,\n",
       "   67.14,\n",
       "   73.19,\n",
       "   81.07,\n",
       "   88.68,\n",
       "   92.67,\n",
       "   96.49,\n",
       "   101.94,\n",
       "   104.09,\n",
       "   128.56],\n",
       "  'magmom_outcar': 2.4179999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 9.63,\n",
       "  'p-Seebeck': 8.3,\n",
       "  'n-powerfact': 77.47,\n",
       "  'p-powerfact': 57.84,\n",
       "  'ncond': 836030.91,\n",
       "  'pcond': 839637.07,\n",
       "  'nkappa': 1022550500000000.0,\n",
       "  'pkappa': 1023028900000000.0,\n",
       "  'ehull': 0.8492,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64205.xml target='_blank' >JVASP-64205</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.137,\n",
       "  'poisson': 1.06,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64205.zip,https://ndownloader.figshare.com/files/23078078',\n",
       "   'OPT-LOPTICS,JVASP-64205.zip,https://ndownloader.figshare.com/files/24861467',\n",
       "   'OPT-Bandst,JVASP-64205.zip,https://ndownloader.figshare.com/files/23977934',\n",
       "   'TBMBJ,JVASP-64205.zip,https://ndownloader.figshare.com/files/23686253',\n",
       "   'DFT-SCF,JVASP-64205.zip,https://ndownloader.figshare.com/files/23472893'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 12.77,\n",
       "  'shear_modulus_gv': -0.8,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-13a4995d9dd91296',\n",
       "  'search': '-Ba-Ca-Nb'},\n",
       " {'jid': 'JVASP-64059',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TaBi',\n",
       "  'formation_energy_peratom': 0.78014,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.95319443403982, 4.95319443403982],\n",
       "    [4.95319443403982, 0.0, 4.95319443403982],\n",
       "    [4.95319443403982, 4.95319443403982, -0.0]],\n",
       "   'coords': [[6.189266376680711, 3.7171185765093138, 3.7171185765093138],\n",
       "    [6.189266376680711, 6.189266376680711, 6.189266376680711],\n",
       "    [3.7171185765093138, 6.189266376680711, 3.7171185765093138],\n",
       "    [3.7171185765093138, 3.7171185765093138, 6.189266376680711],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.476595, 2.476595, 2.476595]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ta', 'Bi'],\n",
       "   'abc': [7.004868, 7.004868, 7.004868],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.829,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.69332,\n",
       "  'epsx': 206.313,\n",
       "  'epsy': 206.313,\n",
       "  'epsz': 206.313,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.081,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.2145,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64059.xml target='_blank' >JVASP-64059</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.417,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64059.zip,https://ndownloader.figshare.com/files/24860930',\n",
       "   'OPT-Bandst,JVASP-64059.zip,https://ndownloader.figshare.com/files/23977079',\n",
       "   'DFT-SCF,JVASP-64059.zip,https://ndownloader.figshare.com/files/23472188'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-b58bdaceebacfc98',\n",
       "  'search': '-Ba-Bi-Ta'},\n",
       " {'jid': 'JVASP-88843',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'La3Ga',\n",
       "  'formation_energy_peratom': -0.27941,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.926283635514591, -0.0, 0.0],\n",
       "    [-0.0, 4.926283635514591, -0.0],\n",
       "    [-0.0, 0.0, 4.926283635514591]],\n",
       "   'coords': [[0.0, 2.46314, 2.46314],\n",
       "    [2.46314, 2.46314, 0.0],\n",
       "    [2.46314, 0.0, 2.46314],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['La', 'La', 'La', 'Ga'],\n",
       "   'abc': [4.92628, 4.92628, 4.92628],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 90,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -2.01666,\n",
       "  'epsx': 177.085,\n",
       "  'epsy': 177.085,\n",
       "  'epsz': 177.085,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '103765,603198',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0273,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88843.xml target='_blank' >JVASP-88843</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.756,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-20487',\n",
       "  'search': '-Ga-La'},\n",
       " {'jid': 'JVASP-98047',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'Ta2Tl4Se11',\n",
       "  'formation_energy_peratom': -0.50648,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.96,\n",
       "  'atoms': {'lattice_mat': [[8.011728998501566,\n",
       "     -0.0318105412862933,\n",
       "     0.1098000068791404],\n",
       "    [0.6133803767425344, 8.803523234271491, 2.723773693296263],\n",
       "    [-0.0037630719482604, -0.0130846704896527, 13.968176660258484]],\n",
       "   'coords': [[1.19735284123453, 3.228658926065258, 5.234111147640589],\n",
       "    [7.423997158765471, 5.529971073934742, 11.567638852359412],\n",
       "    [5.851982702073566, 7.8334699507531935, 13.841891336235447],\n",
       "    [2.769367297926439, 0.9251600492468081, 2.9598586637645554],\n",
       "    [6.4186573113933205, 5.13625286698669, 7.548187980549288],\n",
       "    [2.2026926886066738, 3.6223771330133108, 9.253562019450714],\n",
       "    [0.9175215654737547, 6.681895434686533, 15.85483978901004],\n",
       "    [4.215465226977946, 2.467122994966365, 13.223591478791604],\n",
       "    [6.302001121478555, 0.151394337785585, 6.105937848251021],\n",
       "    [2.319348878521445, 8.607235662214416, 10.69581215174898],\n",
       "    [7.703828434526243, 2.076734565313474, 0.9469102109899656],\n",
       "    [4.405884773022051, 6.291507005033634, 3.578158521208495],\n",
       "    [5.343579474527373, 1.2684940060162069, 9.77518329894499],\n",
       "    [5.37337439512721, 7.210547151198675, 11.091047922141854],\n",
       "    [3.2479756048727957, 1.5480828488013276, 5.710702077858149],\n",
       "    [7.778737723347734, 2.9402104009252503, 11.527906766616715],\n",
       "    [0.8426122766522619, 5.8184195990747565, 5.27384323338329],\n",
       "    [7.3275431755587315, 4.429119941116432, 4.04327380227936],\n",
       "    [1.2938068244412648, 4.329510058883571, 12.75847619772064],\n",
       "    [5.115784294935687, 4.8377053885437995, 10.64599654824018],\n",
       "    [3.505565705064311, 3.9209246114561975, 6.1557534517598205],\n",
       "    [3.2777705254726257, 7.49013599398379, 7.026566701055012],\n",
       "    [2.344629631063714, 3.5346915671416292, 2.6527068620574568],\n",
       "    [3.2185511250181302, 0.6818866962281357, 10.786233563161618],\n",
       "    [8.34297252505071, 7.623552680189296, 12.980155633882834],\n",
       "    [0.27837747494929277, 1.1350773198107047, 3.8215943661171714],\n",
       "    [6.276720368936289, 5.223938432858381, 14.149043137942552],\n",
       "    [0.6090157715738971, 6.2476022272416945, 9.408416284981332],\n",
       "    [4.618341257333312, 2.691806708984782, 2.569028322641737],\n",
       "    [4.003008742666684, 6.066823291015216, 14.232721677358267],\n",
       "    [6.421321645583405, 8.461825272311843, 16.133692781533743],\n",
       "    [2.2000283544165935, 0.2968047276881569, 0.6680572184662645],\n",
       "    [5.402798874981867, 8.076743303771867, 6.015516436838381],\n",
       "    [8.012334228426102, 2.5110277727583057, 7.3933337150186675]],\n",
       "   'elements': ['Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se'],\n",
       "   'abc': [8.012546, 9.235644, 13.968187],\n",
       "   'angles': [72.9019, 89.23, 86.1776],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.5554,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '412581',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98047.xml target='_blank' >JVASP-98047</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 6.9,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 34,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-542140',\n",
       "  'search': '-Se-Ta-Tl'},\n",
       " {'jid': 'JVASP-90239',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'TaReSi',\n",
       "  'formation_energy_peratom': -0.39193,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -3.293308934424663],\n",
       "    [-3.4537306979199722, -5.9820379498911675, 0.0],\n",
       "    [-3.4537081305084376, 5.982024859897191, 0.0]],\n",
       "   'coords': [[-2.072242130668861, -3.5892311545333184, -1.646655],\n",
       "    [-2.763011495605239, 0.00015302148204210294, -1.646655],\n",
       "    [-5.52579880346431, -2.39277822914043, -1.646655],\n",
       "    [-0.9034883282207234, -1.564888777915324, 0.0],\n",
       "    [-5.100439286529169, 8.916876871584674e-05, 0.0],\n",
       "    [-4.357141182597649, -4.417085102595446, 0.0],\n",
       "    [-3.453667758480758, 1.9941259815028034, 0.0],\n",
       "    [-3.4536317768351696, -1.9939026893639538, 0.0],\n",
       "    [-1.731832809865805e-05, -2.9996245050799103e-05, -1.646655]],\n",
       "   'elements': ['Ta', 'Ta', 'Ta', 'Re', 'Re', 'Re', 'Si', 'Si', 'Si'],\n",
       "   'abc': [3.29331, 6.907464, 6.907436],\n",
       "   'angles': [120.0001, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -7.84163,\n",
       "  'epsx': 110.9049,\n",
       "  'epsy': 110.9061,\n",
       "  'epsz': 180.6068,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90239.xml target='_blank' >JVASP-90239</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 14.469,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079158',\n",
       "  'search': '-Re-Si-Ta'},\n",
       " {'jid': 'JVASP-90773',\n",
       "  'spg_number': '25',\n",
       "  'spg_symbol': 'Pmm2',\n",
       "  'formula': 'ZrSn',\n",
       "  'formation_energy_peratom': -0.24254,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.354772690406681, 0.0, 0.0],\n",
       "    [0.0, 6.516487915224889, 0.0],\n",
       "    [0.0, 0.0, 5.354804099878139]],\n",
       "   'coords': [[0.0, 1.622074704749077, 3.1200844690250924],\n",
       "    [0.0, 3.258245, 0.4432744096928301],\n",
       "    [0.0, 4.894415295250924, 3.1200844690250924],\n",
       "    [2.677385, 3.258245, 3.126596338409838],\n",
       "    [0.0, 0.0, 0.4430041772837108],\n",
       "    [2.677385, 0.0, 3.1269986772224434],\n",
       "    [2.677385, 1.7179452504236667, 0.44971831027051384],\n",
       "    [2.677385, 4.798544749576329, 0.44971831027051384]],\n",
       "   'elements': ['Zr', 'Zr', 'Zr', 'Zr', 'Sn', 'Sn', 'Sn', 'Sn'],\n",
       "   'abc': [5.35477, 6.51649, 5.3548],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[160.5, 20.1, 71.3, -0.0, -0.0, 0.0],\n",
       "   [20.1, 160.6, 71.3, 0.0, -0.0, -0.0],\n",
       "   [71.3, 71.3, 130.9, -0.0, 0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -2.2, -0.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, 59.1, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 0.0, 59.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -3.39056,\n",
       "  'epsx': 144.0893,\n",
       "  'epsy': 165.6323,\n",
       "  'epsz': 143.913,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2546,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90773.xml target='_blank' >JVASP-90773</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '25',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 7.463,\n",
       "  'poisson': 0.42,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 86.38,\n",
       "  'shear_modulus_gv': 42.49,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1094263',\n",
       "  'search': '-Sn-Zr'},\n",
       " {'jid': 'JVASP-64147',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BaSrTe',\n",
       "  'formation_energy_peratom': -0.4174,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.18984231575337, 4.18984231575337],\n",
       "    [4.18984231575337, -0.0, 4.18984231575337],\n",
       "    [4.18984231575337, 4.18984231575337, 0.0]],\n",
       "   'coords': [[6.28476, 6.28476, 6.28476],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.18984, 4.18984, 4.18984]],\n",
       "   'elements': ['Ba', 'Sr', 'Te'],\n",
       "   'abc': [5.925329, 5.925329, 5.925329],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[-8.7, 20.7, 20.7, 0.0, 0.0, -0.0],\n",
       "   [20.7, -8.7, 20.7, 0.0, 0.0, -0.0],\n",
       "   [20.7, 20.7, -8.7, -0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, -99.1, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, -99.1, -0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, -0.0, -99.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.46361,\n",
       "  'epsx': 39.0749,\n",
       "  'epsy': 39.0749,\n",
       "  'epsz': 39.0749,\n",
       "  'mepsx': 9.8325,\n",
       "  'mepsy': 12.873,\n",
       "  'mepsz': 9.9851,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8569,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64147.xml target='_blank' >JVASP-64147</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.98,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['FD-ELAST,JVASP-64147.zip,https://ndownloader.figshare.com/files/23078042',\n",
       "   'OPT-LOPTICS,JVASP-64147.zip,https://ndownloader.figshare.com/files/24861299',\n",
       "   'OPT-Bandst,JVASP-64147.zip,https://ndownloader.figshare.com/files/23977655',\n",
       "   'TBMBJ,JVASP-64147.zip,https://ndownloader.figshare.com/files/23686208',\n",
       "   'DFT-SCF,JVASP-64147.zip,https://ndownloader.figshare.com/files/23472713'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-022fe116842b0508',\n",
       "  'search': '-Ba-Sr-Te'},\n",
       " {'jid': 'JVASP-86784',\n",
       "  'spg_number': '19',\n",
       "  'spg_symbol': 'P2_12_12_1',\n",
       "  'formula': 'Ag2Se',\n",
       "  'formation_energy_peratom': -0.06499,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.074,\n",
       "  'atoms': {'lattice_mat': [[4.550778897641889, 0.0, 0.0],\n",
       "    [0.0, 7.085735949537501, 0.0],\n",
       "    [0.0, 0.0, 7.543539170455897]],\n",
       "   'coords': [[0.034546557771763305, 1.6385897412966308, 6.6120809008691115],\n",
       "    [3.1762240197768787, 6.224437797407193, 7.151319742270963],\n",
       "    [2.240843442228237, 5.4471502587033696, 2.840310900869111],\n",
       "    [0.9008340197768802, 4.404172202592808, 0.39222025772903485],\n",
       "    [3.6499459802231207, 0.8613022025928065, 3.3795497422709637],\n",
       "    [4.516233442228236, 5.1814597412966314, 4.703229099130889],\n",
       "    [1.3745559802231202, 2.6815677974071943, 4.163990257729037],\n",
       "    [2.309936557771763, 1.90428025870337, 0.9314590991308905],\n",
       "    [3.999981106418891, 3.4925997732678837, 2.4830760145079127],\n",
       "    [0.5507988935811086, 7.035469773267887, 1.2886939854920878],\n",
       "    [1.7245911064188917, 0.05027022673211807, 5.06046398549209],\n",
       "    [2.8261888935811084, 3.593140226732114, 6.25484601450791]],\n",
       "   'elements': ['Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Ag',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se'],\n",
       "   'abc': [4.55078, 7.08574, 7.54354],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[81.1, 62.2, 55.5, 0.0, 0.0, -0.0],\n",
       "   [62.2, 92.2, 51.1, 0.0, 0.0, -0.0],\n",
       "   [55.5, 51.1, 60.1, 0.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 19.3, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, -0.0, 13.7, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 0.0, 19.7]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -0.4419,\n",
       "  'epsx': 17.4872,\n",
       "  'epsy': 21.0428,\n",
       "  'epsz': 20.9885,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '260148,261822',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86784.xml target='_blank' >JVASP-86784</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '19',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 8.047,\n",
       "  'poisson': 0.39,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86784.zip,https://ndownloader.figshare.com/files/25256030',\n",
       "   'OPT-Bandst,JVASP-86784.zip,https://ndownloader.figshare.com/files/24010505',\n",
       "   'DFT-SCF,JVASP-86784.zip,https://ndownloader.figshare.com/files/23568377'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 63.44,\n",
       "  'shear_modulus_gv': 14.85,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568936',\n",
       "  'search': '-Ag-Se'},\n",
       " {'jid': 'JVASP-64272',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4YHf',\n",
       "  'formation_energy_peratom': 0.85045,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.001783968307449, 5.001783968307449],\n",
       "    [5.001783968307449, 0.0, 5.001783968307449],\n",
       "    [5.001783968307449, 5.001783968307449, 0.0]],\n",
       "   'coords': [[6.2446618937217755, 3.7589031080582482, 3.7589031080582482],\n",
       "    [6.2446618937217755, 6.2446618937217755, 6.2446618937217755],\n",
       "    [3.7589031080582482, 6.2446618937217755, 3.7589031080582482],\n",
       "    [3.7589031080582482, 3.7589031080582482, 6.2446618937217755],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.50089, 2.50089, 2.50089]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Y', 'Hf'],\n",
       "   'abc': [7.073585, 7.073585, 7.073585],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.002,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.79498,\n",
       "  'epsx': 217.1065,\n",
       "  'epsy': 217.1065,\n",
       "  'epsz': 217.1065,\n",
       "  'mepsx': 187.1273,\n",
       "  'mepsy': 243.128,\n",
       "  'mepsz': 151.009,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -0.001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8505,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64272.xml target='_blank' >JVASP-64272</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.419,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64272.zip,https://ndownloader.figshare.com/files/24861665',\n",
       "   'OPT-Bandst,JVASP-64272.zip,https://ndownloader.figshare.com/files/23978075',\n",
       "   'TBMBJ,JVASP-64272.zip,https://ndownloader.figshare.com/files/23686301',\n",
       "   'DFT-SCF,JVASP-64272.zip,https://ndownloader.figshare.com/files/23473127'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-2878515cd0d44d2a',\n",
       "  'search': '-Ba-Hf-Y'},\n",
       " {'jid': 'JVASP-65074',\n",
       "  'spg_number': '107',\n",
       "  'spg_symbol': 'I4mm',\n",
       "  'formula': 'BeVSe',\n",
       "  'formation_energy_peratom': -0.05497,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.5569121140782975,\n",
       "     1.5569121140782975,\n",
       "     3.934964953000715],\n",
       "    [1.5569121140782975, -1.5569121140782975, 3.934964953000715],\n",
       "    [1.5569121140782975, 1.5569121140782975, -3.934964953000715]],\n",
       "   'coords': [[9.348183480027705e-20,\n",
       "     -9.348183480027705e-20,\n",
       "     0.013104535776887074],\n",
       "    [2.8322490709954013e-17, -2.8322490709954013e-17, 5.24677497231216],\n",
       "    [-4.2242019961504035e-18, 4.2242019961504035e-18, 2.610040491910953]],\n",
       "   'elements': ['Be', 'V', 'Se'],\n",
       "   'abc': [4.509085, 4.509085, 4.509085],\n",
       "   'angles': [139.6019, 139.6019, 58.4583],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[271.9, 74.4, 54.8, 0.0, 0.0, -0.0],\n",
       "   [74.4, 271.9, 54.8, 0.0, 0.0, -0.0],\n",
       "   [54.8, 54.8, 267.5, 0.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 143.7, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 126.7, 0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 0.0, 126.7]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -3.42132,\n",
       "  'epsx': 34.86,\n",
       "  'epsy': 34.86,\n",
       "  'epsz': 39.05,\n",
       "  'mepsx': 33.9216,\n",
       "  'mepsy': 33.9216,\n",
       "  'mepsz': 37.4449,\n",
       "  'modes': [-0.29,\n",
       "   -0.02,\n",
       "   108.3,\n",
       "   155.89,\n",
       "   193.3,\n",
       "   234.71,\n",
       "   257.36,\n",
       "   288.06,\n",
       "   306.63,\n",
       "   340.13,\n",
       "   369.77,\n",
       "   369.83],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 104.006,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.5652,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Be',\n",
       "    'a',\n",
       "    '0.693',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.693',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-1.387'],\n",
       "   ['V',\n",
       "    'a',\n",
       "    '3.992',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '3.992',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-7.985'],\n",
       "   ['Se',\n",
       "    'a',\n",
       "    '-52.003',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-52.003',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '104.006']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65074.xml target='_blank' >JVASP-65074</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '107',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.046,\n",
       "  'poisson': 0.15,\n",
       "  'raw_files': ['FD-ELAST,JVASP-65074.zip,https://ndownloader.figshare.com/files/23079668',\n",
       "   'OPT-LOPTICS,JVASP-65074.zip,https://ndownloader.figshare.com/files/24890930',\n",
       "   'OPT-Bandst,JVASP-65074.zip,https://ndownloader.figshare.com/files/23976812',\n",
       "   'TBMBJ,JVASP-65074.zip,https://ndownloader.figshare.com/files/23686958',\n",
       "   'DFT-SCF,JVASP-65074.zip,https://ndownloader.figshare.com/files/23489885'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 131.03,\n",
       "  'shear_modulus_gv': 121.24,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-31bb129a01f6861f',\n",
       "  'search': '-Be-Se-V'},\n",
       " {'jid': 'JVASP-98192',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'YbBa2SbO6',\n",
       "  'formation_energy_peratom': -0.84021,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.694781679922287, 3.2306e-12, 3.287883735145011],\n",
       "    [1.8982605599771418, 5.36909166297633, 3.287883735145011],\n",
       "    [9.1375e-12, 6.4612e-12, 6.575767480258369]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [5.69478, 4.0268175, 9.8636475],\n",
       "    [1.89826, 1.3422725, 3.2878825000000003],\n",
       "    [3.79652, 2.684545, 6.5757650000000005],\n",
       "    [2.84739, 0.0, 4.931825],\n",
       "    [0.94913, 2.684545, 1.64394],\n",
       "    [0.94913, 2.684545, 4.931825],\n",
       "    [3.79652, 2.684545, 3.28788],\n",
       "    [2.84739, 0.0, 1.64394],\n",
       "    [0.0, 0.0, 3.287885]],\n",
       "   'elements': ['Yb', 'Ba', 'Ba', 'Sb', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [6.575764, 6.575764, 6.57577],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.80991,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '33621',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.7875,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98192.xml target='_blank' >JVASP-98192</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.496,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-14223',\n",
       "  'search': '-Ba-O-Sb-Yb'},\n",
       " {'jid': 'JVASP-97865',\n",
       "  'spg_number': '4',\n",
       "  'spg_symbol': 'P2_1',\n",
       "  'formula': 'Rb4CO4',\n",
       "  'formation_energy_peratom': -1.48861,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.638,\n",
       "  'atoms': {'lattice_mat': [[5.905399305345372, 0.0, 0.0],\n",
       "    [0.0, 6.978608888982214, 0.0352977075357254],\n",
       "    [0.0, 0.2436423887459528, 8.315061067275554]],\n",
       "   'coords': [[4.347412315873166, 0.9996195094998909, 3.332641467100944],\n",
       "    [1.3603266186914318, 3.294896301747602, 3.3190054663534583],\n",
       "    [4.227112926657569, 0.24519337624094245, 6.929761700602644],\n",
       "    [5.383693568708785, 3.12551839772109, 8.045907846341743],\n",
       "    [1.274412926657569, -0.001553376240946552, 1.3852982993973597],\n",
       "    [2.430993568708785, 4.096731602278909, 0.30445215365825234],\n",
       "    [4.313026618691434, 3.9273536982524004, 5.031354533646542],\n",
       "    [1.3947123158731685, 6.222630490500109, 5.017718532899054],\n",
       "    [4.538557233885533, 5.016375680219451, 2.227126134075727],\n",
       "    [1.5858572338855317, 2.20587431978054, 6.123233865924273],\n",
       "    [1.5744629891628057, 3.6629013442954546, 6.103225584746201],\n",
       "    [0.30247811261916596, 1.7422850134611463, 5.687824371340996],\n",
       "    [4.527162989162814, 3.559348655704546, 2.2471344152538],\n",
       "    [4.79894115979794, 5.477791904200416, 0.8731852765220948],\n",
       "    [2.6000658996576034, 1.7236288698906361, 5.255963929139974],\n",
       "    [5.5527658996576, 5.498621130109364, 3.0943960708600318],\n",
       "    [1.846241159797942, 1.7444580957995892, 7.477174723477911],\n",
       "    [3.2551781126191632, 5.479964986538854, 2.6625356286590045]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'C',\n",
       "    'C',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.9054, 6.978699, 8.318629],\n",
       "   'angles': [88.0318, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.25334,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '245442',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1578,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated molecule',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97865.xml target='_blank' >JVASP-97865</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '4',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.051,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-556527',\n",
       "  'search': '-C-O-Rb'},\n",
       " {'jid': 'JVASP-86906',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'KTmI3',\n",
       "  'formation_energy_peratom': -1.26203,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.125630964378353, -2.2400428e-09, 0.0],\n",
       "    [-2.0628150046386704, 7.765076528917549, -0.0],\n",
       "    [-0.0, -0.0, 11.446607865326227]],\n",
       "   'coords': [[-4.976130890820127e-07, 3.9764363888693994, 8.5849575],\n",
       "    [2.0628104976130905, 3.788643611130599, 2.8616525],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 5.723305],\n",
       "    [-3.6038975768163755e-06, 5.596840095373026, 5.100986642909686],\n",
       "    [-3.603897577045394e-06, 5.596840095373027, 0.6223183570903126],\n",
       "    [2.0628136038975766, 2.168239904626976, 6.345623357090314],\n",
       "    [2.0628136038975766, 2.168239904626976, 10.824291642909685],\n",
       "    [2.0628106070146397, 6.822405526641854, 8.5849575],\n",
       "    [-6.070146397785318e-07, 0.9426744733581454, 2.8616525]],\n",
       "   'elements': ['K', 'K', 'Tm', 'Tm', 'I', 'I', 'I', 'I', 'I', 'I'],\n",
       "   'abc': [4.12563, 8.034407, 11.44661],\n",
       "   'angles': [90.0, 90.0, 104.8772],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.11868,\n",
       "  'epsx': 13.6216,\n",
       "  'epsy': 7.3514,\n",
       "  'epsz': 18.4058,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '72343',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0918,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86906.xml target='_blank' >JVASP-86906</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.332,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86906.zip,https://ndownloader.figshare.com/files/25256825',\n",
       "   'OPT-Bandst,JVASP-86906.zip,https://ndownloader.figshare.com/files/24010997',\n",
       "   'DFT-SCF,JVASP-86906.zip,https://ndownloader.figshare.com/files/23568620'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570303',\n",
       "  'search': '-I-K-Tm'},\n",
       " {'jid': 'JVASP-89042',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'Na3Co2SbO6',\n",
       "  'formation_energy_peratom': -1.48342,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.283366355379641,\n",
       "     0.0390204710870548,\n",
       "     -0.8562277044414893],\n",
       "    [-2.8083267045968285, 4.475352553359638, -0.8562277021430468],\n",
       "    [-0.0034919518355283, -0.0063692703338153, 5.643680970181886]],\n",
       "   'coords': [[1.2357778118199927, 2.253995531020011, 1.9656052125500119],\n",
       "    [-1.383332021991816, 3.6899433808536983, 1.9656100000006143],\n",
       "    [3.8548739302917787, 0.8180610554763214, 1.9656099999993848],\n",
       "    [-0.07525280693501299, 2.9686382833488816, 4.787444356321092],\n",
       "    [2.543312813915013, 1.532991729391118, 4.787444356318936],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-0.7312517428351668, 1.7309507654931362, 0.7779793239313421],\n",
       "    [0.6065748530157155, 1.106354234703998, 4.0397076183257505],\n",
       "    [1.8649779553142767, 3.401641289946014, -0.10848676209575242],\n",
       "    [1.8525931727177158, 0.3143371405786401, 0.7779801801610385],\n",
       "    [0.6189596391022948, 4.19365839044134, 3.1532350323889786],\n",
       "    [3.2027936546251494, 2.7770536772068515, 3.153235032388678]],\n",
       "   'elements': ['Na',\n",
       "    'Na',\n",
       "    'Na',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'Sb',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.352443, 5.352439, 5.643685],\n",
       "   'angles': [99.2411, 99.2411, 119.0928],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 6.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.75964,\n",
       "  'epsx': 69.8766,\n",
       "  'epsy': 62.7891,\n",
       "  'epsz': 15.7269,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 5.840999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '245538',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0818,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89042.xml target='_blank' >JVASP-89042</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.014,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19087',\n",
       "  'search': '-Co-Na-O-Sb'},\n",
       " {'jid': 'JVASP-64335',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4GaPb',\n",
       "  'formation_energy_peratom': 0.24012,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.018679300220732, 5.018679300220732],\n",
       "    [5.018679300220732, -0.0, 5.018679300220732],\n",
       "    [5.018679300220732, 5.018679300220732, 0.0]],\n",
       "   'coords': [[6.277859039263554, 3.759495942056493, 3.759495942056493],\n",
       "    [6.277859039263554, 6.277859039263554, 6.277859039263554],\n",
       "    [3.759495942056493, 6.277859039263554, 3.759495942056493],\n",
       "    [3.759495942056493, 3.759495942056493, 6.277859039263554],\n",
       "    [2.50934, 2.50934, 2.50934],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ga', 'Pb'],\n",
       "   'abc': [7.097485, 7.097485, 7.097485],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.49915,\n",
       "  'epsx': 151.9874,\n",
       "  'epsy': 151.9874,\n",
       "  'epsz': 151.9874,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6907,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64335.xml target='_blank' >JVASP-64335</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.427,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64335.zip,https://ndownloader.figshare.com/files/24861863',\n",
       "   'OPT-Bandst,JVASP-64335.zip,https://ndownloader.figshare.com/files/23978174',\n",
       "   'DFT-SCF,JVASP-64335.zip,https://ndownloader.figshare.com/files/23473376'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-3ae3aad7d6bc257a',\n",
       "  'search': '-Ba-Ga-Pb'},\n",
       " {'jid': 'JVASP-64549',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MnZn',\n",
       "  'formation_energy_peratom': 1.18396,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.897981737808757, 4.897981737808757],\n",
       "    [4.897981737808757, 0.0, 4.897981737808757],\n",
       "    [4.897981737808757, 4.897981737808757, 0.0]],\n",
       "   'coords': [[6.118138501854223, 3.6778214981457773, 3.6778214981457773],\n",
       "    [6.118138501854223, 6.118138501854223, 6.118138501854223],\n",
       "    [3.6778214981457773, 6.118138501854223, 3.6778214981457773],\n",
       "    [3.6778214981457773, 3.6778214981457773, 6.118138501854223],\n",
       "    [2.44899, 2.44899, 2.44899],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mn', 'Zn'],\n",
       "   'abc': [6.92679, 6.92679, 6.92679],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': 0.81069,\n",
       "  'epsx': 223.6456,\n",
       "  'epsy': 223.6456,\n",
       "  'epsz': 223.6456,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.2862,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64549.xml target='_blank' >JVASP-64549</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.732,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64549.zip,https://ndownloader.figshare.com/files/24862541',\n",
       "   'OPT-Bandst,JVASP-64549.zip,https://ndownloader.figshare.com/files/23974187',\n",
       "   'TBMBJ,JVASP-64549.zip,https://ndownloader.figshare.com/files/23686529',\n",
       "   'DFT-SCF,JVASP-64549.zip,https://ndownloader.figshare.com/files/23474087'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-955f0a490e49ce19',\n",
       "  'search': '-Ba-Mn-Zn'},\n",
       " {'jid': 'JVASP-90343',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'RuN6Cl2',\n",
       "  'formation_energy_peratom': 2.5435,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-3.971559693643262, -3.971559693643262, 0.0],\n",
       "    [-3.971559693643262, 0.0, -3.971559693643262],\n",
       "    [-0.0, -3.971559693643262, -3.971559693643262]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [-3.9715599999999998, -3.9715599999999998, -1.94570960482595],\n",
       "    [-3.9715599999999998, -5.997410395174049, -3.9715599999999998],\n",
       "    [-5.997410395174049, -3.9715599999999998, -3.9715599999999998],\n",
       "    [-3.9715599999999998, -3.9715599999999998, -5.997410395174049],\n",
       "    [-3.9715599999999998, -1.94570960482595, -3.9715599999999998],\n",
       "    [-1.94570960482595, -3.9715599999999998, -3.9715599999999998],\n",
       "    [-1.98578, -1.98578, -1.98578],\n",
       "    [-5.95734, -5.95734, -5.95734]],\n",
       "   'elements': ['Ru', 'N', 'N', 'N', 'N', 'N', 'N', 'Cl', 'Cl'],\n",
       "   'abc': [5.616634, 5.616634, 5.616634],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.653,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1000,\n",
       "  'optb88vdw_total_energy': -2.72595,\n",
       "  'epsx': 253.1038,\n",
       "  'epsy': 253.1038,\n",
       "  'epsz': 253.1038,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 6.089,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 2.723,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90343.xml target='_blank' >JVASP-90343</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.393,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079581',\n",
       "  'search': '-Cl-N-Ru'},\n",
       " {'jid': 'JVASP-48314',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'Li6MnO2F4',\n",
       "  'formation_energy_peratom': -2.50152,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.474,\n",
       "  'atoms': {'lattice_mat': [[5.424453047152315,\n",
       "     0.0692227599836759,\n",
       "     -0.0215919488811629],\n",
       "    [-0.8687967227292349, 5.356456464051442, -0.0331791196397572],\n",
       "    [-2.3198796661594496, -2.7215621422398857, 10.296374158668359]],\n",
       "   'coords': [[4.301949118994452, 3.2388593310976597, 1.887457274310483],\n",
       "    [-1.8605455765206484, 1.3581774018264257, 6.824680507681448],\n",
       "    [1.1924309512735531, 3.3834345003573087, 0.09801452073722403],\n",
       "    [0.27903723118831475, 2.3135626655415145, 4.981323283370701],\n",
       "    [1.289712706195165, 3.427729970343094, 7.037266895495943],\n",
       "    [2.802444377676237, -0.2301825598129866, 1.6934560305771638],\n",
       "    [-0.5666743776762402, 2.934302559812985, 8.54814396942284],\n",
       "    [0.9460572938048327, -0.7236099703430942, 3.2043331045040593],\n",
       "    [1.9567327688116873, 0.3905573344584876, 5.2602767166293],\n",
       "    [1.0433390487264482, -0.6793145003573111, 10.143585479262775],\n",
       "    [4.096315576520651, 1.3459425981735766, 3.4169194923185513],\n",
       "    [-2.066179118994452, -0.5347393310976589, 8.354142725689515],\n",
       "    [-1.15994, -1.36078, 5.148185],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-0.9383941298364694, 3.1099905921121684, 3.79312792814591],\n",
       "    [0.19494194174813564, 4.43900963167326, 1.2886419875795103],\n",
       "    [2.0408280582518654, -1.734889631673261, 8.952958012420488],\n",
       "    [3.1741641298364693, -0.405870592112171, 6.44847207185409],\n",
       "    [-1.7041292562823023, 1.3658648448864394, 8.718969079655166],\n",
       "    [-0.5184344250612474, 2.754022572369627, 6.656604320359438],\n",
       "    [-0.6930885345710551, -1.068605500521382, 9.612728228375842],\n",
       "    [0.17994687366651685, 0.5313555973612168, 4.468243661177853],\n",
       "    [2.0558231263334883, 2.1727644026387853, 5.773356338822144],\n",
       "    [2.928858534571051, 3.7727255005213833, 0.6288717716241549],\n",
       "    [2.754204425061249, -0.049902572369631956, 3.5849956796405693],\n",
       "    [3.9398992562823034, 1.3382551551135584, 1.5226309203448314]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.424935, 5.426562, 10.899723],\n",
       "   'angles': [102.6013, 102.6952, 98.4802],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 10.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [88.99, 65.62, 5.54], 'n': [1.42, 1.4, 1.19]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -3.79481,\n",
       "  'epsx': 9.7149,\n",
       "  'epsy': 9.3977,\n",
       "  'epsz': 10.397,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 9.198999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -180.5466666666667,\n",
       "  'p-Seebeck': 332.90333333333336,\n",
       "  'n-powerfact': 294.2133333333333,\n",
       "  'p-powerfact': 243.5066666666667,\n",
       "  'ncond': 8633.73,\n",
       "  'pcond': 2253.33,\n",
       "  'nkappa': 24080620000000.0,\n",
       "  'pkappa': 15455731266666.662,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48314.xml target='_blank' >JVASP-48314</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 2.272,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48314.zip,https://ndownloader.figshare.com/files/24827000',\n",
       "   'OPT-Bandst,JVASP-48314.zip,https://ndownloader.figshare.com/files/23943434',\n",
       "   'TBMBJ,JVASP-48314.zip,https://ndownloader.figshare.com/files/23668571',\n",
       "   'DFT-SCF,JVASP-48314.zip,https://ndownloader.figshare.com/files/23431328'],\n",
       "  'nat': 26,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763786',\n",
       "  'search': '-F-Li-Mn-O'},\n",
       " {'jid': 'JVASP-64107',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TaGa',\n",
       "  'formation_energy_peratom': 1.03063,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.906276789428218, 4.906276789428218],\n",
       "    [4.906276789428218, -0.0, 4.906276789428218],\n",
       "    [4.906276789428218, 4.906276789428218, 0.0]],\n",
       "   'coords': [[6.13327147160393, 3.679293434676127, 3.679293434676127],\n",
       "    [6.13327147160393, 6.13327147160393, 6.13327147160393],\n",
       "    [3.679293434676127, 6.13327147160393, 3.679293434676127],\n",
       "    [3.679293434676127, 3.679293434676127, 6.13327147160393],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.45314, 2.45314, 2.45314]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ta', 'Ga'],\n",
       "   'abc': [6.938528, 6.938528, 6.938528],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.525,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.14534,\n",
       "  'epsx': 233.9354,\n",
       "  'epsy': 233.9354,\n",
       "  'epsz': 233.9354,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.9869999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1683,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64107.xml target='_blank' >JVASP-64107</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.624,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64107.zip,https://ndownloader.figshare.com/files/24861128',\n",
       "   'OPT-Bandst,JVASP-64107.zip,https://ndownloader.figshare.com/files/23977367',\n",
       "   'DFT-SCF,JVASP-64107.zip,https://ndownloader.figshare.com/files/23472440'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ec55a9470151b170',\n",
       "  'search': '-Ba-Ga-Ta'},\n",
       " {'jid': 'JVASP-63972',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4BiSb',\n",
       "  'formation_energy_peratom': -0.14449,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.9583703617962, 4.9583703617962],\n",
       "    [4.9583703617962, 0.0, 4.9583703617962],\n",
       "    [4.9583703617962, 4.9583703617962, -0.0]],\n",
       "   'coords': [[6.199488920214022, 3.717256038155969, 3.717256038155969],\n",
       "    [6.199488920214022, 6.199488920214022, 6.199488920214022],\n",
       "    [3.717256038155969, 6.199488920214022, 3.717256038155969],\n",
       "    [3.717256038155969, 3.717256038155969, 6.199488920214022],\n",
       "    [2.479185, 2.479185, 2.479185],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Bi', 'Sb'],\n",
       "   'abc': [7.012194, 7.012194, 7.012194],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.48508,\n",
       "  'epsx': 88.613,\n",
       "  'epsy': 88.613,\n",
       "  'epsz': 88.613,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7704,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63972.xml target='_blank' >JVASP-63972</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.994,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63972.zip,https://ndownloader.figshare.com/files/24865499',\n",
       "   'OPT-Bandst,JVASP-63972.zip,https://ndownloader.figshare.com/files/23976515',\n",
       "   'DFT-SCF,JVASP-63972.zip,https://ndownloader.figshare.com/files/23471750'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-5a187c8d8780c074',\n",
       "  'search': '-Ba-Bi-Sb'},\n",
       " {'jid': 'JVASP-64613',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ScTe',\n",
       "  'formation_energy_peratom': 0.22503,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.106216677783796, 5.106216677783796],\n",
       "    [5.106216677783796, -0.0, 5.106216677783796],\n",
       "    [5.106216677783796, 5.106216677783796, 0.0]],\n",
       "   'coords': [[6.387030079931276, 3.8254048138487007, 3.8254048138487007],\n",
       "    [6.387030079931276, 6.387030079931276, 6.387030079931276],\n",
       "    [3.8254048138487007, 6.387030079931276, 3.825404813848701],\n",
       "    [3.825404813848701, 3.825404813848701, 6.387030079931276],\n",
       "    [2.55311, 2.55311, 2.55311],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sc', 'Te'],\n",
       "   'abc': [7.221286, 7.221286, 7.221286],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.926,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.33849,\n",
       "  'epsx': 127.9168,\n",
       "  'epsy': 127.9168,\n",
       "  'epsz': 127.9168,\n",
       "  'mepsx': 155.1111,\n",
       "  'mepsy': 135.3067,\n",
       "  'mepsz': 130.6005,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.301,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8609,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64613.xml target='_blank' >JVASP-64613</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.502,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64613.zip,https://ndownloader.figshare.com/files/24862760',\n",
       "   'OPT-Bandst,JVASP-64613.zip,https://ndownloader.figshare.com/files/23974412',\n",
       "   'TBMBJ,JVASP-64613.zip,https://ndownloader.figshare.com/files/23686583',\n",
       "   'DFT-SCF,JVASP-64613.zip,https://ndownloader.figshare.com/files/23474225'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-a8e7883e4bbdf233',\n",
       "  'search': '-Ba-Sc-Te'},\n",
       " {'jid': 'JVASP-4603',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'MnPS3',\n",
       "  'formation_energy_peratom': -0.39732,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.179,\n",
       "  'atoms': {'lattice_mat': [[5.995433144500313,\n",
       "     0.0005096301496734,\n",
       "     -0.9008923886931784],\n",
       "    [-3.2010865681194223, 5.069346431319307, -0.9008924495675362],\n",
       "    [0.0013767222717251, 0.0024979704724754, 6.767985542350749]],\n",
       "   'coords': [[-0.14293029807594193, 3.383786088492563, -0.9008899999943064],\n",
       "    [2.937270298075942, 1.6860739115074366, -0.9008900000056933],\n",
       "    [0.1598581504099956, 0.2900350816625018, 1.0591762297956788],\n",
       "    [2.6358618495900052, 4.7823249183374985, 3.9070337702043187],\n",
       "    [2.1941421361395372, 0.4210742577215504, 1.2565745549004341],\n",
       "    [3.6113643147803867, 2.992383684082418, 3.709635444839734],\n",
       "    [0.6863399917964097, 1.2452456546775457, 4.6409445627081976],\n",
       "    [2.109380008203591, 3.827114345322454, 0.32526543729180474],\n",
       "    [0.601577863860462, 4.651285742278447, 3.7096354450995648],\n",
       "    [-0.8156443147803853, 2.079976315917582, 1.2565745551602663]],\n",
       "   'elements': ['Mn', 'Mn', 'P', 'P', 'S', 'S', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [6.062737, 6.062746, 6.767991],\n",
       "   'angles': [98.5338, 98.5338, 119.9988],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 9.887,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[92.6, 27.0, 4.1, 0.0, 2.5, 0.0],\n",
       "   [27.0, 92.0, 3.0, 0.0, -1.5, 0.0],\n",
       "   [4.1, 3.0, 25.0, 0.0, -0.2, 0.0],\n",
       "   [0.0, 0.0, 0.0, 30.6, 0.0, 3.4],\n",
       "   [2.5, -1.5, -0.2, 0.0, 6.6, 0.0],\n",
       "   [0.0, 0.0, 0.0, 3.4, 0.0, 6.9]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -3.81946,\n",
       "  'epsx': 42.5924,\n",
       "  'epsy': 40.1642,\n",
       "  'epsz': 18.01,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-87.51,\n",
       "   -80.97,\n",
       "   -71.22,\n",
       "   -1.15,\n",
       "   -0.59,\n",
       "   0.37,\n",
       "   49.89,\n",
       "   53.97,\n",
       "   59.07,\n",
       "   83.72,\n",
       "   85.53,\n",
       "   139.4,\n",
       "   161.07,\n",
       "   182.92,\n",
       "   183.28,\n",
       "   187.47,\n",
       "   187.86,\n",
       "   192.11,\n",
       "   193.04,\n",
       "   209.83,\n",
       "   214.54,\n",
       "   250.72,\n",
       "   252.04,\n",
       "   340.43,\n",
       "   419.53,\n",
       "   518.28,\n",
       "   519.13,\n",
       "   531.7,\n",
       "   532.96,\n",
       "   534.25],\n",
       "  'magmom_outcar': 8.984,\n",
       "  'max_efg': 178.797,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '61391',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -26.636666666666667,\n",
       "  'p-Seebeck': -10.89,\n",
       "  'n-powerfact': 1134.84,\n",
       "  'p-powerfact': 761.8433333333332,\n",
       "  'ncond': 71707.56666666667,\n",
       "  'pcond': 53373.05333333334,\n",
       "  'nkappa': 201810440666666.66,\n",
       "  'pkappa': 193725924666666.6,\n",
       "  'ehull': 0.0486,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['P',\n",
       "    'i',\n",
       "    '3.753',\n",
       "    '-0.07',\n",
       "    '-2.044',\n",
       "    '-0.07',\n",
       "    '3.665',\n",
       "    '-3.709',\n",
       "    '-2.044',\n",
       "    '-3.709',\n",
       "    '-7.418'],\n",
       "   ['S',\n",
       "    'j',\n",
       "    '178.797',\n",
       "    '10.18',\n",
       "    '-2.123',\n",
       "    '10.18',\n",
       "    '-94.486',\n",
       "    '2.992',\n",
       "    '-2.123',\n",
       "    '2.992',\n",
       "    '-84.311'],\n",
       "   ['S',\n",
       "    'i',\n",
       "    '-42.533',\n",
       "    '95.54',\n",
       "    '-49.053',\n",
       "    '95.54',\n",
       "    '78.148',\n",
       "    '-88.998',\n",
       "    '-49.053',\n",
       "    '-88.998',\n",
       "    '-35.615'],\n",
       "   ['Mn',\n",
       "    'g',\n",
       "    '4.675',\n",
       "    '-0.156',\n",
       "    '-2.67',\n",
       "    '-0.156',\n",
       "    '4.473',\n",
       "    '-4.843',\n",
       "    '-2.67',\n",
       "    '-4.843',\n",
       "    '-9.149']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-4603.xml target='_blank' >JVASP-4603</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 66.61,\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.94,\n",
       "  'poisson': 0.24,\n",
       "  'raw_files': ['FD-ELAST,JVASP-4603.zip,https://ndownloader.figshare.com/files/22980815',\n",
       "   'OPT-LOPTICS,JVASP-4603.zip,https://ndownloader.figshare.com/files/24038744',\n",
       "   'OPT-Bandst,JVASP-4603.zip,https://ndownloader.figshare.com/files/23721491',\n",
       "   'DFT-SCF,JVASP-4603.zip,https://ndownloader.figshare.com/files/23131103'],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 30.87,\n",
       "  'shear_modulus_gv': 20.52,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8613',\n",
       "  'search': '-Mn-P-S'},\n",
       " {'jid': 'JVASP-88565',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'Ca4Ni3C5',\n",
       "  'formation_energy_peratom': -0.30734,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.6851626144679885,\n",
       "     8.90796e-11,\n",
       "     0.7507890071193433],\n",
       "    [1.635050303386206, 5.447119475398157, 1.394037425476191],\n",
       "    [0.0158985300696443, -0.0102041910252796, 9.341458038224726]],\n",
       "   'coords': [[0.7036453137109879, 1.0737570407689048, 5.96573627741473],\n",
       "    [3.8587412276009654, 3.669907405410073, 9.318292480499387],\n",
       "    [1.4773687723990347, 1.7670125945899269, 2.1679975195006125],\n",
       "    [4.632464686289012, 4.363162959231098, 5.520553722585271],\n",
       "    [3.2290701812196034, 4.09651333410735, 2.9894630140377725],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.1070398187803967, 1.3404066658926517, 8.49682698596223],\n",
       "    [2.321462572614497, 2.8084018574084815, 7.444366683055452],\n",
       "    [1.84258, 0.0, 0.375395],\n",
       "    [2.9191385131090235, 1.4264624152309906, 4.5107267847807035],\n",
       "    [2.4169714868909753, 4.01045758476901, 6.975563215219301],\n",
       "    [3.014647427385503, 2.628518142591517, 4.041923316944545]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C'],\n",
       "   'abc': [3.760863, 5.855583, 9.341479],\n",
       "   'angles': [76.2592, 78.387, 71.2684],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1000,\n",
       "  'optb88vdw_total_energy': -3.80444,\n",
       "  'epsx': 26.8881,\n",
       "  'epsy': 30.1117,\n",
       "  'epsz': 23.0515,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '71440',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88565.xml target='_blank' >JVASP-88565</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.511,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-28742',\n",
       "  'search': '-C-Ca-Ni'},\n",
       " {'jid': 'JVASP-64957',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BeTcRh4',\n",
       "  'formation_energy_peratom': 0.48415,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 3.5400784608210816, 3.5400784608210816],\n",
       "    [3.5400784608210816, -0.0, 3.5400784608210816],\n",
       "    [3.5400784608210816, 3.5400784608210816, 0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [5.31012, 5.31012, 5.31012],\n",
       "    [2.6519224937610533, 2.6519224937610533, 2.6519224937610533],\n",
       "    [4.428237506238922, 2.6519224937610533, 4.428237506238922],\n",
       "    [4.428237506238922, 4.428237506238922, 2.6519224937610533],\n",
       "    [2.6519224937610533, 4.428237506238922, 4.428237506238922]],\n",
       "   'elements': ['Be', 'Tc', 'Rh', 'Rh', 'Rh', 'Rh'],\n",
       "   'abc': [5.006429, 5.006429, 5.006429],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1150,\n",
       "  'optb88vdw_total_energy': -3.70312,\n",
       "  'epsx': 345.4814,\n",
       "  'epsy': 345.4814,\n",
       "  'epsz': 345.4814,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7414,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64957.xml target='_blank' >JVASP-64957</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.706,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64957.zip,https://ndownloader.figshare.com/files/24864368',\n",
       "   'OPT-Bandst,JVASP-64957.zip,https://ndownloader.figshare.com/files/23975945',\n",
       "   'DFT-SCF,JVASP-64957.zip,https://ndownloader.figshare.com/files/23489453'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-a8c4a17743126012',\n",
       "  'search': '-Be-Rh-Tc'},\n",
       " {'jid': 'JVASP-64807',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4SbBr',\n",
       "  'formation_energy_peratom': -0.2781,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.988038855248598, 4.988038855248598],\n",
       "    [4.988038855248598, 0.0, 4.988038855248598],\n",
       "    [4.988038855248598, 4.988038855248598, 0.0]],\n",
       "   'coords': [[6.24551184133646, 3.7305631706235536, 3.7305631706235536],\n",
       "    [6.24551184133646, 6.24551184133646, 6.24551184133646],\n",
       "    [3.7305631706235536, 6.24551184133646, 3.7305631706235536],\n",
       "    [3.7305631706235536, 3.7305631706235536, 6.24551184133646],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.49402, 2.49402, 2.49402]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sb', 'Br'],\n",
       "   'abc': [7.054154, 7.054154, 7.054154],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.39998,\n",
       "  'epsx': 87.0569,\n",
       "  'epsy': 87.0569,\n",
       "  'epsz': 87.0569,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7911,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64807.xml target='_blank' >JVASP-64807</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.024,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64807.zip,https://ndownloader.figshare.com/files/24863417',\n",
       "   'OPT-Bandst,JVASP-64807.zip,https://ndownloader.figshare.com/files/23975180',\n",
       "   'DFT-SCF,JVASP-64807.zip,https://ndownloader.figshare.com/files/23488838'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-e73e5e26c4d3307e',\n",
       "  'search': '-Ba-Br-Sb'},\n",
       " {'jid': 'JVASP-91658',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'PrCu',\n",
       "  'formation_energy_peratom': -0.22181,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.57122408877489, -0.0],\n",
       "    [0.0, 0.0, 5.671531314611223],\n",
       "    [7.411126231391635, 0.0, 0.0]],\n",
       "   'coords': [[5.035211156171869, 1.142805, 2.1376019535811337],\n",
       "    [1.329646156171867, 1.142805, 0.6981630464188663],\n",
       "    [2.3759188438281322, 3.428415, 3.533928046418866],\n",
       "    [6.081483843828131, 3.428415, 4.973366953581134],\n",
       "    [3.9712397911905133, 1.142805, 4.996169554609536],\n",
       "    [0.2656747911905139, 1.142805, 3.511125445390464],\n",
       "    [3.439890208809486, 3.428415, 0.6753604453904655],\n",
       "    [7.145455208809487, 3.428415, 2.160404554609534]],\n",
       "   'elements': ['Pr', 'Pr', 'Pr', 'Pr', 'Cu', 'Cu', 'Cu', 'Cu'],\n",
       "   'abc': [4.57122, 5.67153, 7.41113],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 950,\n",
       "  'optb88vdw_total_energy': -1.06659,\n",
       "  'epsx': 128.1754,\n",
       "  'epsy': 116.3713,\n",
       "  'epsz': 146.1363,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91658.xml target='_blank' >JVASP-91658</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 7.068,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079091',\n",
       "  'search': '-Cu-Pr'},\n",
       " {'jid': 'JVASP-90119',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'Mg',\n",
       "  'formation_energy_peratom': 0.0037,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.1920159244629933, -3.4475456e-09, 0.0],\n",
       "    [-1.59600746821149, 2.7643664103705468, 0.0],\n",
       "    [0.0, 0.0, 23.35995522182478]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 5.18641298569082],\n",
       "    [1.5960115960099845, 0.9214557452100088, 2.6002325609892565],\n",
       "    [1.5960115960099845, 0.9214557452100088, 7.7866455466800755],\n",
       "    [1.5960115960099845, 0.9214557452100088, 12.973058532370729],\n",
       "    [-1.5960099846212708e-06, 1.842914254789991, 10.38690146762927],\n",
       "    [-1.5960099846212708e-06, 1.842914254789991, 15.573314453319925],\n",
       "    [-1.5960099846212708e-06, 1.842914254789991, 20.759727439010746],\n",
       "    [0.0, 0.0, 18.173547014309182]],\n",
       "   'elements': ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'],\n",
       "   'abc': [3.19202, 3.19202, 23.35996],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 115,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': 1.13665,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90119.xml target='_blank' >JVASP-90119</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 1.762,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1094122',\n",
       "  'search': '-Mg'},\n",
       " {'jid': 'JVASP-14834',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Pr',\n",
       "  'formation_energy_peratom': 0.0057,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.1916480584415305,\n",
       "     3.491674e-09,\n",
       "     1.8426990813376296],\n",
       "    [1.0638823593978073, 3.009114727988509, 1.8426990813376296],\n",
       "    [-0.0, 0.0, 3.685398162675259]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['Pr'],\n",
       "   'abc': [3.6854, 3.685394, 3.6854],\n",
       "   'angles': [59.9999, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[45.0, 27.4, 27.4, 0.0, 0.0, -0.0],\n",
       "   [27.4, 45.0, 27.4, -0.0, -0.0, -0.0],\n",
       "   [27.4, 27.4, 45.0, -0.0, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 22.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 22.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 0.0, 22.0]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.24676,\n",
       "  'epsx': 87.6524,\n",
       "  'epsy': 87.6525,\n",
       "  'epsz': 87.6525,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.0, 0.0, 0.0, 80.81, 99.65],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.003,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '77904,649185',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 0.7600000000000001,\n",
       "  'p-Seebeck': 0.53,\n",
       "  'n-powerfact': 2.77,\n",
       "  'p-powerfact': 1.3500000000000003,\n",
       "  'ncond': 4756699.5,\n",
       "  'pcond': 4759192.600000001,\n",
       "  'nkappa': 6680061333333332.0,\n",
       "  'pkappa': 6667894133333336.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Pr',\n",
       "    'a',\n",
       "    '0.002',\n",
       "    '0.003',\n",
       "    '0.0',\n",
       "    '0.003',\n",
       "    '-0.002',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14834.xml target='_blank' >JVASP-14834</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.611,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14834.zip,https://ndownloader.figshare.com/files/22990898',\n",
       "   'OPT-LOPTICS,JVASP-14834.zip,https://ndownloader.figshare.com/files/24249365',\n",
       "   'OPT-Bandst,JVASP-14834.zip,https://ndownloader.figshare.com/files/23787035',\n",
       "   'DFT-SCF,JVASP-14834.zip,https://ndownloader.figshare.com/files/23221157'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 33.27,\n",
       "  'shear_modulus_gv': 16.72,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-97',\n",
       "  'search': '-Pr'},\n",
       " {'jid': 'JVASP-22621',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Rb2CoF6',\n",
       "  'formation_energy_peratom': -2.42709,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.136606933961255,\n",
       "     1.33548364e-08,\n",
       "     2.9656216491678404],\n",
       "    [1.7122020035130836, 4.842840599160563, 2.9656216491678404],\n",
       "    [-0.0, 0.0, 5.931243298335681]],\n",
       "   'coords': [[5.1366075, 3.63213, 8.89686],\n",
       "    [1.7122025, 1.21071, 2.96562],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.453185852861761, 3.7949292861791815, 7.613437474692171],\n",
       "    [2.453185852861761, 3.7949292861791815, 4.249042525307828],\n",
       "    [4.395624147138239, 1.0479107138208181, 7.613437474692172],\n",
       "    [4.395624147138239, 1.0479107138208181, 4.249042525307827],\n",
       "    [5.366840458091744, 3.794929286165163, 5.93124],\n",
       "    [1.4819695419082568, 1.0479107138348371, 5.93124]],\n",
       "   'elements': ['Rb', 'Rb', 'Co', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [5.931245, 5.931242, 5.93124],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[35.2, 18.4, 18.4, -0.0, 0.0, -0.0],\n",
       "   [18.4, 35.2, 18.4, 0.0, 0.0, -0.0],\n",
       "   [18.4, 18.4, 35.2, -0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 11.4, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 11.4, -0.0],\n",
       "   [0.0, -0.0, -0.0, -0.0, -0.0, 11.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -2.50496,\n",
       "  'epsx': 5.8477,\n",
       "  'epsy': 5.8477,\n",
       "  'epsz': 5.8477,\n",
       "  'mepsx': 10.2355,\n",
       "  'mepsy': 10.3835,\n",
       "  'mepsz': 10.375,\n",
       "  'modes': [-0.09,\n",
       "   -0.09,\n",
       "   -0.09,\n",
       "   60.83,\n",
       "   68.74,\n",
       "   76.41,\n",
       "   90.64,\n",
       "   100.3,\n",
       "   101.77,\n",
       "   101.85,\n",
       "   104.18,\n",
       "   111.23,\n",
       "   111.47,\n",
       "   119.55,\n",
       "   240.23,\n",
       "   241.87,\n",
       "   243.25,\n",
       "   287.4,\n",
       "   291.48,\n",
       "   301.49,\n",
       "   327.6,\n",
       "   327.94,\n",
       "   332.98,\n",
       "   466.93,\n",
       "   467.91,\n",
       "   483.48,\n",
       "   518.87,\n",
       "   547.82,\n",
       "   605.23,\n",
       "   605.55,\n",
       "   618.4],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '9701',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0332,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22621.xml target='_blank' >JVASP-22621</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.87,\n",
       "  'poisson': 0.32,\n",
       "  'raw_files': ['FD-ELAST,JVASP-22621.zip,https://ndownloader.figshare.com/files/23038496',\n",
       "   'OPT-LOPTICS,JVASP-22621.zip,https://ndownloader.figshare.com/files/24279632',\n",
       "   'OPT-Bandst,JVASP-22621.zip,https://ndownloader.figshare.com/files/23837690',\n",
       "   'TBMBJ,JVASP-22621.zip,https://ndownloader.figshare.com/files/23620808',\n",
       "   'DFT-SCF,JVASP-22621.zip,https://ndownloader.figshare.com/files/23286452'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 24.0,\n",
       "  'shear_modulus_gv': 10.2,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-561078',\n",
       "  'search': '-Co-F-Rb'},\n",
       " {'jid': 'JVASP-44249',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'ZnCoO2',\n",
       "  'formation_energy_peratom': -1.06942,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.4913548234783571,\n",
       "     0.8610343849518322,\n",
       "     5.069872500834697],\n",
       "    [-1.4913548234783571, 0.8610343849518322, 5.069872500834697],\n",
       "    [0.0, -1.7220677729152118, 5.069872497370888]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, -5.000000000032756e-06, 7.604805],\n",
       "    [1.6530039566053766e-17, -2.4997441751728784e-06, 3.802016456733581],\n",
       "    [3.8020768748903295e-17, -7.500255824963573e-06, 11.407593543266417]],\n",
       "   'elements': ['Zn', 'Co', 'O', 'O'],\n",
       "   'abc': [5.354351, 5.354351, 5.354354],\n",
       "   'angles': [32.3451, 32.3451, 32.345],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 0.179,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 0.391,\n",
       "  'maxdiff_bz': 0.4312,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -3.24136,\n",
       "  'epsx': 76.9161,\n",
       "  'epsy': 76.9161,\n",
       "  'epsz': 71.8059,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.937,\n",
       "  'max_efg': 7.678,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 31.87,\n",
       "  'p-Seebeck': 31.346666666666668,\n",
       "  'n-powerfact': 896.5366666666665,\n",
       "  'p-powerfact': 867.8333333333334,\n",
       "  'ncond': 756414.1200000001,\n",
       "  'pcond': 761145.9066666666,\n",
       "  'nkappa': 948866030000000.0,\n",
       "  'pkappa': 954211296666666.6,\n",
       "  'ehull': 0.2713,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Zn',\n",
       "    'a',\n",
       "    '2.517',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '2.519',\n",
       "    '-0.001',\n",
       "    '-0.0',\n",
       "    '-0.001',\n",
       "    '-5.036'],\n",
       "   ['Co',\n",
       "    'b',\n",
       "    '-0.898',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.897',\n",
       "    '-0.001',\n",
       "    '0.0',\n",
       "    '-0.001',\n",
       "    '1.795'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-3.839',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-3.839',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '7.678']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-44249.xml target='_blank' >JVASP-44249</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 6.646,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-44249.zip,https://ndownloader.figshare.com/files/24821876',\n",
       "   'OPT-Bandst,JVASP-44249.zip,https://ndownloader.figshare.com/files/23947478',\n",
       "   'DFT-SCF,JVASP-44249.zip,https://ndownloader.figshare.com/files/23377022'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-779972',\n",
       "  'search': '-Co-O-Zn'},\n",
       " {'jid': 'JVASP-48580',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'Li3MnF6',\n",
       "  'formation_energy_peratom': -2.88883,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.789,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.035517618165094, -0.0060014643834112],\n",
       "    [5.128889920741957, 0.0, 0.0],\n",
       "    [0.0, -4.744081006253091, -7.673841400410742]],\n",
       "   'coords': [[0.0, 0.14571999999999985, -3.83992],\n",
       "    [2.380364032019511, 0.1203491808130745, -5.767136237359232],\n",
       "    [2.564445, 2.51776, -0.003],\n",
       "    [4.944809032019511, -2.200949180813072, -5.749623762640769],\n",
       "    [0.18408096798049006, 2.4923891808130754, -1.9302162373592306],\n",
       "    [2.74852596798049, 0.171090819186928, -1.9127037626407684],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.564445, -2.37204, -3.83692],\n",
       "    [1.712672247414054, -0.7826431639025997, -3.2924281942118583],\n",
       "    [4.277117247414054, 3.4461231639025987, -0.5504918057881415],\n",
       "    [4.180127347637512, -1.6247643013272006, -3.283956270014746],\n",
       "    [3.056745310715263, -1.6329318926071945, -5.784903739949283],\n",
       "    [2.072144689284736, 1.9243718926071929, -1.8949362600507191],\n",
       "    [3.5132076523624876, -3.9968043013272014, -7.120876270014747],\n",
       "    [0.851772752585946, -3.1546831639026007, -7.12934819421186],\n",
       "    [3.4162177525859456, 1.0740831639025996, -4.38741180578814],\n",
       "    [1.6156823476375126, 4.288244301327202, -0.5589637299852527],\n",
       "    [4.636589689284737, 0.7391081073928073, -1.94798373994928],\n",
       "    [0.9487626523624876, 1.9162043013272014, -4.395883729985253],\n",
       "    [0.4923003107152636, -0.4476681073928062, -5.7318562600507175]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.035524, 5.12889, 9.021869],\n",
       "   'angles': [90.0, 121.6567, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [111.96, 177.76, 27.03],\n",
       "   'n': [9.27, 113.68, 2976.99]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -3.61179,\n",
       "  'epsx': 6.1536,\n",
       "  'epsy': 5.8899,\n",
       "  'epsz': 6.1972,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.744000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -363.48333333333335,\n",
       "  'p-Seebeck': 395.56,\n",
       "  'n-powerfact': 100.67666666666666,\n",
       "  'p-powerfact': 37.696666666666665,\n",
       "  'ncond': 643.4533333333333,\n",
       "  'pcond': 244.36666666666667,\n",
       "  'nkappa': 6126717188000.0,\n",
       "  'pkappa': 2309832260000.0,\n",
       "  'ehull': 0.0509,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48580.xml target='_blank' >JVASP-48580</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.177,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48580.zip,https://ndownloader.figshare.com/files/24828086',\n",
       "   'OPT-Bandst,JVASP-48580.zip,https://ndownloader.figshare.com/files/23944400',\n",
       "   'DFT-SCF,JVASP-48580.zip,https://ndownloader.figshare.com/files/23419790'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764288',\n",
       "  'search': '-F-Li-Mn'},\n",
       " {'jid': 'JVASP-97756',\n",
       "  'spg_number': '92',\n",
       "  'spg_symbol': 'P4_12_12',\n",
       "  'formula': 'H2O',\n",
       "  'formation_energy_peratom': -0.9957,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.485,\n",
       "  'atoms': {'lattice_mat': [[6.504054612591946, 0.0, 0.0],\n",
       "    [0.0, 6.504054612591946, 0.0],\n",
       "    [0.0, 0.0, 6.592478401326934]],\n",
       "   'coords': [[3.126687137659695, 1.079023732375285, 3.5264325414961255],\n",
       "    [1.90115775111085, 2.316796259805015, 0.7440613368581519],\n",
       "    [4.602892248889149, 4.187253740194987, 4.040301336858148],\n",
       "    [0.935228740194987, 5.153182751110852, 2.3921813368581537],\n",
       "    [5.568821259805014, 1.3508672488891516, 5.688421336858148],\n",
       "    [2.316796259805015, 1.90115775111085, 5.848418663141852],\n",
       "    [4.187253740194987, 4.602892248889149, 2.5521786631418464],\n",
       "    [5.153182751110852, 0.935228740194987, 4.200298663141852],\n",
       "    [0.7557208047517168, 0.9558471368006259, 1.967891125929422],\n",
       "    [5.7483291952482825, 5.548202863199374, 5.264131125929419],\n",
       "    [2.296177863199376, 4.007745804751718, 3.6160111259294183],\n",
       "    [4.207872136800627, 2.496304195248285, 0.31977112592942136],\n",
       "    [1.3508672488891516, 5.568821259805014, 0.9040586631418489],\n",
       "    [5.548202863199374, 5.7483291952482825, 1.3283488740705793],\n",
       "    [2.496304195248285, 4.207872136800627, 6.272708874070582],\n",
       "    [4.007745804751718, 2.296177863199376, 2.9764688740705783],\n",
       "    [6.378712137659696, 2.1730012676247146, 1.4179274585038726],\n",
       "    [0.12533786234030486, 4.331048732375286, 4.714167458503875],\n",
       "    [1.079023732375285, 3.126687137659695, 3.066047458503875],\n",
       "    [5.425026267624715, 3.3773628623403043, 6.362287458503874],\n",
       "    [2.1730012676247146, 6.378712137659696, 5.1745525414961255],\n",
       "    [4.331048732375286, 0.12533786234030486, 1.8783125414961248],\n",
       "    [3.3773628623403043, 5.425026267624715, 0.23019254149612686],\n",
       "    [0.9558471368006259, 0.7557208047517168, 4.624588874070581],\n",
       "    [1.297856654910706, 3.9653194108145584, 3.566913729410381],\n",
       "    [5.206193345089294, 2.538730589185446, 0.27067372941037954],\n",
       "    [1.954168345089294, 0.7132944108145568, 4.673686270589619],\n",
       "    [4.549881654910706, 5.790755589185442, 1.377446270589621],\n",
       "    [2.538730589185446, 5.206193345089294, 6.321806270589619],\n",
       "    [5.787906270514949, 0.7161437294850544, 4.94436],\n",
       "    [2.535881270514947, 2.535881270514947, 0.0],\n",
       "    [3.968168729485052, 3.968168729485052, 3.29624],\n",
       "    [0.7161437294850544, 5.787906270514949, 1.64812],\n",
       "    [5.790755589185442, 4.549881654910706, 5.215033729410381],\n",
       "    [3.9653194108145584, 1.297856654910706, 3.0255662705896196],\n",
       "    [0.7132944108145568, 1.954168345089294, 1.9187937294103803]],\n",
       "   'elements': ['H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.50405, 6.50405, 6.59248],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.34592,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '64771,28415',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97756.xml target='_blank' >JVASP-97756</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '92',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 1.287,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-696735',\n",
       "  'search': '-H-O'},\n",
       " {'jid': 'JVASP-98098',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'Ca10Al6Ge9',\n",
       "  'formation_energy_peratom': -0.65754,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.024,\n",
       "  'atoms': {'lattice_mat': [[10.525990008069689,\n",
       "     0.0148329492932466,\n",
       "     1.5732879483278936],\n",
       "    [1.357783573690746, 10.438060105790445, 1.573287948575421],\n",
       "    [0.0168634032516949, 0.0148329498134678, 10.642903983856534]],\n",
       "   'coords': [[2.8741471327593064, 5.233860000000071, 9.549540430711872],\n",
       "    [4.0505569034814926, 7.376673643920433, 1.5732900000001058],\n",
       "    [5.557809148750627, 2.1828362521863824, 9.549540430711795],\n",
       "    [7.8332130965185085, 3.076216356079564, 1.573289999999894],\n",
       "    [5.950315, 5.23386, 6.89474],\n",
       "    [3.693237581459196, 0.5500556357952435, 4.279421144934464],\n",
       "    [3.103475875910847, 0.0148300000001059, 7.979082708338759],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [6.342820851249371, 8.284883747813616, 4.2399395692882],\n",
       "    [9.026482867240691, 5.233859999999929, 4.239939569288127],\n",
       "    [10.883829047742353, 6.87485507355952, 9.510058855065695],\n",
       "    [7.8159433347142775, 6.874855073559351, 12.15771160479185],\n",
       "    [0.9639410275706451, 7.37667364392033, 4.237107291661351],\n",
       "    [8.207392418540806, 9.917664364204757, 9.51005885506554],\n",
       "    [4.084686665285722, 3.592864926440646, 1.6317683952081483],\n",
       "    [0.4106989724293549, 3.076216356079671, 7.979082708338652],\n",
       "    [3.266652984008678, 8.284883747813689, 6.8947400000000725],\n",
       "    [7.439374124089155, 0.014829999999894107, 4.2371072916612444],\n",
       "    [8.63397701599132, 2.1828362521863114, 6.894739999999926],\n",
       "    [1.0168009522576478, 3.592864926440484, 4.279421144934304],\n",
       "    [0.7528340207665684, 3.3019270783211643, 0.872324186469675],\n",
       "    [0.3699079396540369, 0.3253687329799059, 3.4623297158967805],\n",
       "    [11.530722060345967, 10.142351267020095, 10.327150284103217],\n",
       "    [6.247744874099574, 7.482390197568871, 9.522830942541582],\n",
       "    [3.6822127043266915, 5.225764075284608, 4.266649057458223],\n",
       "    [5.65288512590043, 2.9853298024311252, 4.266649057458419],\n",
       "    [3.370996719597845, 0.3253687329799067, 0.8723241864696882],\n",
       "    [8.52963328040216, 10.142351267020093, 12.917155813530313],\n",
       "    [3.39398696958276, 2.985329802430952, 6.216127778105811],\n",
       "    [8.21841729567331, 5.241955924715392, 9.522830942541775],\n",
       "    [11.147795979233432, 7.165792921678839, 12.917155813530329],\n",
       "    [8.50664303041724, 7.482390197569048, 7.573352221894187],\n",
       "    [8.55143186155356, 1.2631602532188386, 9.908698668546153],\n",
       "    [6.230595246144738, 8.50742167265071, 7.219507609576976],\n",
       "    [5.670034753855261, 1.9602983273492904, 6.569972390423023],\n",
       "    [1.3066849494050057, 1.1493519598850286, 5.805318306375977],\n",
       "    [2.4413087093686756, 2.147359963164634, 10.021492965898029],\n",
       "    [3.3491981384464404, 9.204559746781161, 3.8807813314538446],\n",
       "    [10.052289200859901, 5.107972563401612, 11.647771238799033],\n",
       "    [2.3439616600759847, 8.3203600368357, 9.90869866854651],\n",
       "    [9.556668339924014, 2.147359963164301, 3.880781331453489],\n",
       "    [5.551779168393895, 1.1493519598849613, 2.141708761200898],\n",
       "    [6.109141928966515, 5.373563161071287, 3.5999735639008255],\n",
       "    [9.459321290631324, 8.320360036835364, 3.7679870341019726],\n",
       "    [1.848340799140096, 5.359747436598384, 2.141708761200969],\n",
       "    [9.232882328093414, 5.094156838929297, 7.2195076095776285],\n",
       "    [5.791488071033481, 5.094156838928712, 10.189506436099174],\n",
       "    [10.593945050594995, 9.318368040114972, 7.984161693624022],\n",
       "    [6.348850831606101, 9.318368040115038, 11.647771238799102],\n",
       "    [2.6677476719065867, 5.373563161070703, 6.569972390422375]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'Ge'],\n",
       "   'abc': [10.642928, 10.642927, 10.642924],\n",
       "   'angles': [81.4082, 81.4082, 81.4083],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.34929,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '417966',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98098.xml target='_blank' >JVASP-98098</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.457,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 50,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570487',\n",
       "  'search': '-Al-Ca-Ge'},\n",
       " {'jid': 'JVASP-38515',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'KAgO3',\n",
       "  'formation_energy_peratom': -0.2875,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.128437427723593, -0.0, 0.0],\n",
       "    [0.0, 4.128437427723593, 0.0],\n",
       "    [-0.0, 0.0, 4.128437427723593]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.06422, 2.06422, 2.06422],\n",
       "    [2.06422, 2.06422, 0.0],\n",
       "    [2.06422, 0.0, 2.06422],\n",
       "    [0.0, 2.06422, 2.06422]],\n",
       "   'elements': ['K', 'Ag', 'O', 'O', 'O'],\n",
       "   'abc': [4.12844, 4.12844, 4.12844],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.549,\n",
       "  'spillage': 0.91,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 100,\n",
       "  'maxdiff_mesh': 0.3399,\n",
       "  'maxdiff_bz': 0.3399,\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -1.89362,\n",
       "  'epsx': 116.5071,\n",
       "  'epsy': 116.5071,\n",
       "  'epsz': 116.5071,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -1.299,\n",
       "  'max_efg': 167.629,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -1.28,\n",
       "  'p-Seebeck': -1.18,\n",
       "  'n-powerfact': 5.02,\n",
       "  'p-powerfact': 4.23,\n",
       "  'ncond': 3047891.1,\n",
       "  'pcond': 3047606.6,\n",
       "  'nkappa': 4639532700000001.0,\n",
       "  'pkappa': 4635304000000000.0,\n",
       "  'ehull': 0.4127,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['K',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['Ag',\n",
       "    'b',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0'],\n",
       "   ['O',\n",
       "    'c',\n",
       "    '-83.814',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-83.814',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '167.629']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-38515.xml target='_blank' >JVASP-38515</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.601,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-38515.zip,https://ndownloader.figshare.com/files/24299087',\n",
       "   'OPT-Bandst,JVASP-38515.zip,https://ndownloader.figshare.com/files/23908010',\n",
       "   'DFT-SCF,JVASP-38515.zip,https://ndownloader.figshare.com/files/23356145'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-976229',\n",
       "  'search': '-Ag-K-O'},\n",
       " {'jid': 'JVASP-97507',\n",
       "  'spg_number': '33',\n",
       "  'spg_symbol': 'Pna2_1',\n",
       "  'formula': 'H3NO4',\n",
       "  'formation_energy_peratom': -0.65258,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.837,\n",
       "  'atoms': {'lattice_mat': [[5.024244776042724, 0.0, 0.0],\n",
       "    [0.0, 9.219113880001617, 0.0],\n",
       "    [0.0, 0.0, 6.12126841997125]],\n",
       "   'coords': [[3.54008484811845, 3.4776343598242407, 3.8236569004290826],\n",
       "    [1.0279648481184473, 5.741475640175769, 2.2976130995709245],\n",
       "    [1.0279648481184473, 8.087189359824231, 5.358248099570917],\n",
       "    [3.54008484811845, 1.1319206401757622, 0.7630219004290738],\n",
       "    [2.994857199691157, 3.020368924700307, 0.7233806963095868],\n",
       "    [2.004424974669295, 2.1186272683275096, -0.14217255371990958],\n",
       "    [0.4827371996911557, 6.198741075299687, -0.7233806963095899],\n",
       "    [4.516544974669293, 7.1004827316724795, 0.14217255371990775],\n",
       "    [0.4827371996911557, 7.629923924700313, 2.3372543036904134],\n",
       "    [4.516544974669293, 6.728182268327521, 3.20280755371991],\n",
       "    [2.994857199691157, 1.5891860752996896, 3.7840156963095883],\n",
       "    [2.004424974669295, 2.4909277316724925, 2.9184624462800963],\n",
       "    [2.7002112239902507, 8.39002880076479, 4.334999191417546],\n",
       "    [0.18809122399025469, 0.8290811992352163, 1.786270808582456],\n",
       "    [0.18809122399025469, 3.780473800764786, 4.846905808582455],\n",
       "    [2.7002112239902507, 5.43863619923521, 1.274364191417545],\n",
       "    [0.09574246311268354, 7.108095500068433, 5.487770725908636],\n",
       "    [2.6078624631126806, 2.111014499931574, 0.6334992740913615],\n",
       "    [0.12547895419235672, 2.020549918234333, 2.107174947733602],\n",
       "    [2.6375989541923546, 7.198560081765666, 4.014095052266399],\n",
       "    [2.6375989541923546, 6.630104918234335, 0.9534600522663962],\n",
       "    [0.12547895419235672, 2.589005081765674, 5.1678099477336],\n",
       "    [1.0746674136536318, 0.03660408074138922, 2.15461271483708],\n",
       "    [3.586787413653627, -0.036604080741390134, 3.9666572851629174],\n",
       "    [1.0746674136536318, 4.572950919258614, 5.215247714837083],\n",
       "    [4.27391162401217, 0.3216156479661327, 0.9634464231405431],\n",
       "    [1.7617916240121678, 8.897494352033869, 5.157823576859457],\n",
       "    [1.7617916240121678, 4.931170647966133, 2.0971885768594545],\n",
       "    [4.27391162401217, 4.287939352033866, 4.024081423140543],\n",
       "    [0.09574246311268303, 6.7205694999315675, 2.427135725908638],\n",
       "    [3.586787413653627, 4.646159080741387, 0.9060222851629192],\n",
       "    [2.6078624631126797, 2.498540500068429, 3.6941342740913647]],\n",
       "   'elements': ['H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.02424, 9.21911, 6.12127],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.39721,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '30619',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0195,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97507.xml target='_blank' >JVASP-97507</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '33',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 1.898,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 32,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-626289',\n",
       "  'search': '-H-N-O'},\n",
       " {'jid': 'JVASP-65111',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'NaBeIn4',\n",
       "  'formation_energy_peratom': 0.40293,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.338166672957347, 4.338166672957347],\n",
       "    [4.338166672957347, 0.0, 4.338166672957347],\n",
       "    [4.338166672957347, 4.338166672957347, 0.0]],\n",
       "   'coords': [[2.169085, 2.169085, 2.169085],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [5.425017076906001, 3.2513185849240416, 3.2513185849240416],\n",
       "    [5.425017076906001, 5.425017076906001, 5.425017076906001],\n",
       "    [3.2513185849240416, 5.425017076906001, 3.2513185849240416],\n",
       "    [3.2513185849240416, 3.2513185849240416, 5.425017076906001]],\n",
       "   'elements': ['Na', 'Be', 'In', 'In', 'In', 'In'],\n",
       "   'abc': [6.135099, 6.135099, 6.135099],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 115,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.58776,\n",
       "  'epsx': 206.2495,\n",
       "  'epsy': 206.2495,\n",
       "  'epsz': 206.2495,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.487,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65111.xml target='_blank' >JVASP-65111</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.996,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65111.zip,https://ndownloader.figshare.com/files/24891206',\n",
       "   'OPT-Bandst,JVASP-65111.zip,https://ndownloader.figshare.com/files/23977082',\n",
       "   'DFT-SCF,JVASP-65111.zip,https://ndownloader.figshare.com/files/23490056'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-52c07a59b01e1c1a',\n",
       "  'search': '-Be-In-Na'},\n",
       " {'jid': 'JVASP-64464',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TlPb',\n",
       "  'formation_energy_peratom': 0.15035,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.058666167042379, 5.058666167042379],\n",
       "    [5.058666167042379, -0.0, 5.058666167042379],\n",
       "    [5.058666167042379, 5.058666167042379, -0.0]],\n",
       "   'coords': [[6.31741020350421, 3.7999247378257683, 3.7999247378257683],\n",
       "    [6.31741020350421, 6.31741020350421, 6.31741020350421],\n",
       "    [3.7999247378257683, 6.31741020350421, 3.7999247378257683],\n",
       "    [3.7999247378257683, 3.7999247378257683, 6.31741020350421],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.529335, 2.529335, 2.529335]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Tl', 'Pb'],\n",
       "   'abc': [7.15404, 7.15404, 7.15404],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.45415,\n",
       "  'epsx': 153.1575,\n",
       "  'epsy': 153.1575,\n",
       "  'epsz': 153.1575,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6199,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64464.xml target='_blank' >JVASP-64464</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.163,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64464.zip,https://ndownloader.figshare.com/files/24862358',\n",
       "   'OPT-Bandst,JVASP-64464.zip,https://ndownloader.figshare.com/files/23973938',\n",
       "   'DFT-SCF,JVASP-64464.zip,https://ndownloader.figshare.com/files/23473931'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-6a07a4c0fa21b6ce',\n",
       "  'search': '-Ba-Pb-Tl'},\n",
       " {'jid': 'JVASP-88017',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'LiMnP',\n",
       "  'formation_energy_peratom': -0.52274,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.8093822357301494, -0.0, 0.0],\n",
       "    [-0.0, 3.8093822357301494, 0.0],\n",
       "    [0.0, -0.0, 5.752220405186016]],\n",
       "   'coords': [[0.952345, 2.8570349999999998, 2.87611],\n",
       "    [2.8570349999999998, 0.952345, 2.87611],\n",
       "    [0.952345, 2.8570349999999998, 0.0],\n",
       "    [2.8570349999999998, 0.952345, 0.0],\n",
       "    [0.952345, 0.952345, 4.495489122766261],\n",
       "    [2.8570349999999998, 2.8570349999999998, 1.2567308772337384]],\n",
       "   'elements': ['Li', 'Li', 'Mn', 'Mn', 'P', 'P'],\n",
       "   'abc': [3.80938, 3.80938, 5.75222],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.792,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[129.2, 68.2, 60.7, 0.0, 0.0, -0.0],\n",
       "   [68.2, 129.2, 60.7, 0.0, -0.0, 0.0],\n",
       "   [60.7, 60.7, 125.8, 0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 72.4, 0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 36.1, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, -0.0, 36.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -4.03137,\n",
       "  'epsx': 72.8996,\n",
       "  'epsy': 72.8996,\n",
       "  'epsz': 21.4008,\n",
       "  'mepsx': 126.6579,\n",
       "  'mepsy': 127.045,\n",
       "  'mepsz': 29.3359,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.764,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '26458',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.137,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88017.xml target='_blank' >JVASP-88017</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 3.694,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-88017.zip,https://ndownloader.figshare.com/files/25259099',\n",
       "   'OPT-Bandst,JVASP-88017.zip,https://ndownloader.figshare.com/files/24012194',\n",
       "   'TBMBJ,JVASP-88017.zip,https://ndownloader.figshare.com/files/23704997',\n",
       "   'DFT-SCF,JVASP-88017.zip,https://ndownloader.figshare.com/files/23569406'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 84.82,\n",
       "  'shear_modulus_gv': 41.89,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-504691',\n",
       "  'search': '-Li-Mn-P'},\n",
       " {'jid': 'JVASP-52552',\n",
       "  'spg_number': '68',\n",
       "  'spg_symbol': 'Ccce',\n",
       "  'formula': 'Sr3Hf2O7',\n",
       "  'formation_energy_peratom': -3.5498,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.346,\n",
       "  'atoms': {'lattice_mat': [[5.737327192027273, 0.0, 1.45006e-11],\n",
       "    [0.0, 5.737124034644805, 0.0],\n",
       "    [-2.8686640931061995, 0.0, 10.682687453577625]],\n",
       "   'coords': [[-1.4343322539927703, 1.43428, 6.65461507795526],\n",
       "    [1.434337253992769, 1.43428, 4.0280749220447385],\n",
       "    [1.4343327460072293, 4.30284, 6.65461507795526],\n",
       "    [1.4343325, 1.43428, 0.0],\n",
       "    [4.3029975, 4.30284, 0.0],\n",
       "    [4.303002253992771, 4.30284, 4.0280749220447385],\n",
       "    [-1.4343313505972182, 4.30284, 8.584753490108673],\n",
       "    [1.4343336494027825, 1.43428, 8.584753490108673],\n",
       "    [1.4343363505972178, 4.30284, 2.0979365098913276],\n",
       "    [4.303001350597217, 1.43428, 2.0979365098913276],\n",
       "    [3.1586070903591237, 5.447317543318403, 2.0657434930438967],\n",
       "    [3.1586101566296465, 2.5787575433183614, 8.616946506956198],\n",
       "    [2.5787279096408753, 5.447317543318403, 8.616946506956108],\n",
       "    [2.578724843370353, 2.5787575433183614, 2.0657434930438003],\n",
       "    [1.4343373301984452, 4.30284, 4.190890558498861],\n",
       "    [1.4343326698015555, 1.43428, 6.491799441501133],\n",
       "    [-0.2899401566296468, 3.1583624566815973, 2.0657434930438003],\n",
       "    [0.2899451566296476, 3.1583624566815973, 8.616946506956198],\n",
       "    [0.2899420903591248, 0.28980245668163845, 2.0657434930438967],\n",
       "    [-0.2899370903591266, 0.28980245668163845, 8.616946506956108],\n",
       "    [4.3029975, 1.43428, 0.0],\n",
       "    [-1.4343323301984439, 4.30284, 6.491799441501133],\n",
       "    [1.4343325, 4.30284, 0.0],\n",
       "    [4.303002330198446, 1.43428, 4.190890558498861]],\n",
       "   'elements': ['Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Sr',\n",
       "    'Hf',\n",
       "    'Hf',\n",
       "    'Hf',\n",
       "    'Hf',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.73733, 5.73712, 11.061152],\n",
       "   'angles': [90.0, 105.0312, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [4.84, 3.51, 3.46], 'n': [1.24, 1.67, 0.75]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -6.44977,\n",
       "  'epsx': 4.1444,\n",
       "  'epsy': 4.145,\n",
       "  'epsz': 4.2819,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -260.3933333333334,\n",
       "  'p-Seebeck': 398.03999999999996,\n",
       "  'n-powerfact': 1742.3066666666666,\n",
       "  'p-powerfact': 586.99,\n",
       "  'ncond': 26472.31666666667,\n",
       "  'pcond': 3700.9566666666665,\n",
       "  'nkappa': 138927423333333.3,\n",
       "  'pkappa': 37542065666666.664,\n",
       "  'ehull': 0.014,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-52552.xml target='_blank' >JVASP-52552</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '68',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 6.912,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-52552.zip,https://ndownloader.figshare.com/files/25211621',\n",
       "   'OPT-Bandst,JVASP-52552.zip,https://ndownloader.figshare.com/files/23967305',\n",
       "   'DFT-SCF,JVASP-52552.zip,https://ndownloader.figshare.com/files/23416253'],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-752691',\n",
       "  'search': '-Hf-O-Sr'},\n",
       " {'jid': 'JVASP-91568',\n",
       "  'spg_number': '51',\n",
       "  'spg_symbol': 'Pmma',\n",
       "  'formula': 'YInCo2',\n",
       "  'formation_energy_peratom': -0.2818,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, -3.985793611522979, 0.0],\n",
       "    [-5.021570846817267, 0.0, 0.0],\n",
       "    [0.0, 0.0, -7.132546764960754]],\n",
       "   'coords': [[-3.7661774999999995, -1.992895, -1.9923172379639047],\n",
       "    [-1.2553925, -1.992895, -5.140232762036097],\n",
       "    [-3.7661774999999995, 0.0, -4.632263734028009],\n",
       "    [-1.2553925, 0.0, -2.5002862659719916],\n",
       "    [-2.510785, 0.0, 0.0],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-3.7661774999999995, -1.992895, -6.474699065854743],\n",
       "    [-1.2553925, -1.992895, -0.6578509341452572]],\n",
       "   'elements': ['Y', 'Y', 'In', 'In', 'Co', 'Co', 'Co', 'Co'],\n",
       "   'abc': [3.98579, 5.02157, 7.13255],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.185,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -3.2734,\n",
       "  'epsx': 233.8603,\n",
       "  'epsy': 207.8603,\n",
       "  'epsz': 163.8135,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 4.288,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0227,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91568.xml target='_blank' >JVASP-91568</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '51',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 7.481,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079716',\n",
       "  'search': '-Co-In-Y'},\n",
       " {'jid': 'JVASP-85793',\n",
       "  'spg_number': '11',\n",
       "  'spg_symbol': 'P2_1/m',\n",
       "  'formula': 'TlCuHSeO5',\n",
       "  'formation_energy_peratom': -0.79153,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.253,\n",
       "  'atoms': {'lattice_mat': [[9.088021248579544, 0.0, -0.7078026424855921],\n",
       "    [0.0, 5.967415473123212, 0.0],\n",
       "    [-0.0170888876712502, 0.0, 4.589825471881927]],\n",
       "   'coords': [[5.543667657900124, 1.491855, 3.6262023289082244],\n",
       "    [3.5272623420998777, 4.475565, 0.25582767109177745],\n",
       "    [0.0, 2.98371, 0.0],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [8.18159995831525, 1.491855, 2.0730059676874046],\n",
       "    [0.8893300416847556, 4.475565, 1.8090240323125948],\n",
       "    [2.1140455108355205, 1.491855, 2.184437892243484],\n",
       "    [6.956884489164477, 4.475565, 1.6975921077565146],\n",
       "    [5.609870285011604, 4.475565, 2.671774975265339],\n",
       "    [3.4610597149883917, 1.491855, 1.2102550247346617],\n",
       "    [2.001559533829725, 0.10041492169557853, 3.091775380988454],\n",
       "    [7.069370466170272, 3.084124921695579, 0.7902546190115451],\n",
       "    [8.150432189112914, 1.491855, 3.0598515056742333],\n",
       "    [2.001559533829725, 2.8832950783044193, 3.091775380988454],\n",
       "    [0.9204978108870835, 4.475565, 0.8221784943257666],\n",
       "    [0.656969384122139, 1.491855, 1.2096367731251614],\n",
       "    [7.069370466170272, 5.8670050783044205, 0.7902546190115451],\n",
       "    [8.413960615877858, 4.475565, 2.6723932268748385]],\n",
       "   'elements': ['Tl',\n",
       "    'Tl',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'H',\n",
       "    'H',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [9.115541, 5.96742, 4.589862],\n",
       "   'angles': [90.0, 94.6667, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.894,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.00205,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.8140000000000003,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '36582',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0215,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85793.xml target='_blank' >JVASP-85793</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '11',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.711,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-85793.zip,https://ndownloader.figshare.com/files/24010064',\n",
       "   'DFT-SCF,JVASP-85793.zip,https://ndownloader.figshare.com/files/23566172'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-696931',\n",
       "  'search': '-Cu-H-O-Se-Tl'},\n",
       " {'jid': 'JVASP-86588',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'Ba3Nb2CoO9',\n",
       "  'formation_energy_peratom': -2.80792,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.822160169354113,\n",
       "     -0.0002610652650237,\n",
       "     0.0004106486679216],\n",
       "    [-2.9108694700414577, 5.042229584991374, 0.0025162904886888],\n",
       "    [-0.000801368341483, -0.0038871993621983, 7.150657899457094]],\n",
       "   'coords': [[2.9108612765986708, 1.6792572838937747, 2.4019985495999485],\n",
       "    [-2.9108699927228252e-06, 5.042229987394425e-06, 2.5199999937e-09],\n",
       "    [-0.00038000962871071955, 3.3588277585962483, 4.751591452510053],\n",
       "    [-2.0638574641731e-05, 3.3607518799384732, 1.278958659115597],\n",
       "    [2.9105106385746438, 1.677328120061524, 5.8746313408844015],\n",
       "    [-0.0004, -0.001945, 3.57533],\n",
       "    [1.455645, 2.520985, 0.0014650000000000002],\n",
       "    [-0.00023116138015232506, 1.70991738660591, 2.3484441307167234],\n",
       "    [2.9107298944101316, 3.3281575709041027, 4.805145867173274],\n",
       "    [-1.4554320891300074, 2.5211099577700127, 0.0012599974800000064],\n",
       "    [-1.4293015815381405, 4.185452037474188, 2.3494661553094494],\n",
       "    [1.4813442719408414, 0.8527016867400337, 4.803816321855793],\n",
       "    [4.339797402898165, 0.8526279583758146, 4.804130995760529],\n",
       "    [1.429145728059158, 4.185378313259967, 2.349773678144205],\n",
       "    [2.91108, -0.00013, 0.000205]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Co',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.82216, 5.822135, 7.150661],\n",
       "   'angles': [89.999, 90.0024, 120.0003],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.93427,\n",
       "  'epsx': 16.8223,\n",
       "  'epsy': 16.8191,\n",
       "  'epsz': 11.0234,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.983,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '150431',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0087,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86588.xml target='_blank' >JVASP-86588</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 6.334,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86588.zip,https://ndownloader.figshare.com/files/25254839',\n",
       "   'OPT-Bandst,JVASP-86588.zip,https://ndownloader.figshare.com/files/24009281',\n",
       "   'TBMBJ,JVASP-86588.zip,https://ndownloader.figshare.com/files/23704691',\n",
       "   'DFT-SCF,JVASP-86588.zip,https://ndownloader.figshare.com/files/23567999'],\n",
       "  'nat': 15,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-561599',\n",
       "  'search': '-Ba-Co-Nb-O'},\n",
       " {'jid': 'JVASP-90441',\n",
       "  'spg_number': '122',\n",
       "  'spg_symbol': 'I-42d',\n",
       "  'formula': 'KGaTe2',\n",
       "  'formation_energy_peratom': -0.68922,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.212,\n",
       "  'atoms': {'lattice_mat': [[7.202371365653016,\n",
       "     -3.3547797e-09,\n",
       "     -3.3275917644687985],\n",
       "    [-1.5373919510553815, 7.036374835940703, -3.3275917656172602],\n",
       "    [-1.132580839155009, -1.4067588105687376, 7.006940632336444]],\n",
       "   'coords': [[0.08126000000000011, 4.5738975, 0.17588000000000026],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.4511400000000005, 1.0557124999999998, 0.17588000000000026],\n",
       "    [2.83249, 3.518185, -3.32759],\n",
       "    [2.429526630975943, 2.2869487500001267, -1.0157617732035056],\n",
       "    [-0.7844303791466883, 2.76791633435732, 3.031316773203522],\n",
       "    [3.3342953791466887, 0.3992211656426788, 2.4877082267964794],\n",
       "    [4.085408369024057, 5.805133749999872, -3.7997432267964935]],\n",
       "   'elements': ['K', 'K', 'Ga', 'Ga', 'Te', 'Te', 'Te', 'Te'],\n",
       "   'abc': [7.933914, 7.93391, 7.235946],\n",
       "   'angles': [123.2456, 123.2456, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.84183,\n",
       "  'epsx': 8.1709,\n",
       "  'epsy': 8.0792,\n",
       "  'epsz': 7.5484,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90441.xml target='_blank' >JVASP-90441</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '122',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.203,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1097013',\n",
       "  'search': '-Ga-K-Te'},\n",
       " {'jid': 'JVASP-64061',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MnFe',\n",
       "  'formation_energy_peratom': 1.53929,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.897056811995578, 4.897056811995578],\n",
       "    [4.897056811995578, 0.0, 4.897056811995578],\n",
       "    [4.897056811995578, 4.897056811995578, 0.0]],\n",
       "   'coords': [[6.122663859076346, 3.6714610379837116, 3.6714610379837116],\n",
       "    [6.122663859076346, 6.122663859076346, 6.122663859076346],\n",
       "    [3.6714610379837116, 6.122663859076346, 3.6714610379837116],\n",
       "    [3.6714610379837116, 3.6714610379837116, 6.122663859076346],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.44853, 2.44853, 2.44853]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mn', 'Fe'],\n",
       "   'abc': [6.925489, 6.925489, 6.925489],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.045,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': 0.05414,\n",
       "  'epsx': 244.0345,\n",
       "  'epsy': 244.0345,\n",
       "  'epsz': 244.0345,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.97,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.5492,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64061.xml target='_blank' >JVASP-64061</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.667,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64061.zip,https://ndownloader.figshare.com/files/24860939',\n",
       "   'OPT-Bandst,JVASP-64061.zip,https://ndownloader.figshare.com/files/23977091',\n",
       "   'DFT-SCF,JVASP-64061.zip,https://ndownloader.figshare.com/files/23472194'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-b652221ff5797705',\n",
       "  'search': '-Ba-Fe-Mn'},\n",
       " {'jid': 'JVASP-48805',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'Li4MnO2F2',\n",
       "  'formation_energy_peratom': -2.30199,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.763,\n",
       "  'atoms': {'lattice_mat': [[4.066266494873901, 3.516192938273525, -0.0],\n",
       "    [-4.066266494873901, 3.516192938273525, -0.0],\n",
       "    [0.0, 0.0, 6.582742945213895]],\n",
       "   'coords': [[-2.717578520549497, 3.5161900000000004, 3.29137],\n",
       "    [-2.717578520549497, 3.5161900000000004, 0.0],\n",
       "    [-1.283929839832486, 5.187305509667076, 1.645685],\n",
       "    [-1.2839298398324852, 1.8450744903329257, 4.937055],\n",
       "    [1.2839298398324852, 1.8450744903329257, 4.937055],\n",
       "    [1.2839298398324859, 5.187305509667077, 1.645685],\n",
       "    [2.717578520549497, 3.5161900000000004, 0.0],\n",
       "    [2.717578520549497, 3.5161900000000004, 3.29137],\n",
       "    [9.140999651976552e-17, 2.6890585201605424, 1.645685],\n",
       "    [-9.140999651976552e-17, 4.3433214798394575, 4.937055],\n",
       "    [-1.8096231003551373, 3.3392621174790036, 1.645685],\n",
       "    [-1.8096231003551384, 3.6931178825209967, 4.937055],\n",
       "    [1.8096231003551384, 3.6931178825209967, 4.937055],\n",
       "    [1.8096231003551373, 3.3392621174790036, 1.645685],\n",
       "    [-1.7746165235198152e-16, 5.625345055937376, 0.1945134352494018],\n",
       "    [-4.090422858095432e-17, 1.4070349440626237, 3.485883435249401],\n",
       "    [-1.8481910033617246e-16, 5.625345055937377, 3.0968565647505977],\n",
       "    [-4.090422858095432e-17, 1.4070349440626237, 6.3882265647506]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.375699, 5.375699, 6.58274],\n",
       "   'angles': [90.0, 90.0, 98.2987],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 10.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [8.94, 5.12, 4.42], 'n': [7.8, 3.65, 1.85]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -4.00851,\n",
       "  'epsx': 30.133,\n",
       "  'epsy': 24.8865,\n",
       "  'epsz': 59.2389,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 9.155999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -334.2933333333333,\n",
       "  'p-Seebeck': 335.42,\n",
       "  'n-powerfact': 251.4266666666667,\n",
       "  'p-powerfact': 417.00666666666666,\n",
       "  'ncond': 2393.936666666667,\n",
       "  'pcond': 3932.09,\n",
       "  'nkappa': 18380542366666.668,\n",
       "  'pkappa': 30928590000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48805.xml target='_blank' >JVASP-48805</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.694,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48805.zip,https://ndownloader.figshare.com/files/24828845',\n",
       "   'OPT-Bandst,JVASP-48805.zip,https://ndownloader.figshare.com/files/23945126',\n",
       "   'DFT-SCF,JVASP-48805.zip,https://ndownloader.figshare.com/files/23420324'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764786',\n",
       "  'search': '-F-Li-Mn-O'},\n",
       " {'jid': 'JVASP-97393',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'Sn3Te3Ir2',\n",
       "  'formation_energy_peratom': -0.39286,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.323,\n",
       "  'atoms': {'lattice_mat': [[9.491172235149438,\n",
       "     0.0020700960295394,\n",
       "     0.0075351100968859],\n",
       "    [0.00753077763972, 9.491169474905387, 0.0075347630826649],\n",
       "    [0.0020712935817907, 0.002070443024234, 9.491175004917894]],\n",
       "   'coords': [[7.825241994244572, 3.2317346297937717, 4.751260261071581],\n",
       "    [0.026388510654673944, 6.419079758278426, 7.984117072982001],\n",
       "    [3.0771001490450036, 1.5149043153384127, 9.47526461468899],\n",
       "    [1.5203530647552634, 9.472613199713978, 3.0825537303244093],\n",
       "    [7.980416935244739, 0.022696800286020495, 6.423696269675591],\n",
       "    [6.4236698509549965, 7.980405684661591, 0.030985385311010225],\n",
       "    [9.474381489345324, 3.076230241721574, 1.5221329270180035],\n",
       "    [3.2344628434536657, 4.744889904480351, 7.827981850979356],\n",
       "    [4.751380525230071, 1.6719255543575366, 6.267279187424778],\n",
       "    [6.266307156546337, 4.750420095519648, 1.6782681490206401],\n",
       "    [1.6755280057554256, 6.263575370206229, 4.75498973892842],\n",
       "    [4.749389474769928, 7.823384445642462, 3.238970812575226],\n",
       "    [3.3256966188961385, 4.722251658579188, 1.4681820468026845],\n",
       "    [0.0065960637634730574, 6.209685594441958, 1.4327654668932857],\n",
       "    [3.2902630118193885, 8.066118896423578, 9.498825998802817],\n",
       "    [8.071578115014107, 9.492286012328634, 3.295734183761877],\n",
       "    [9.494173936236528, 3.2856244055580417, 8.073484533106713],\n",
       "    [4.7230925882563195, 1.4635501896467231, 3.3265460225976],\n",
       "    [6.175073381103863, 4.773058341420813, 8.038067953197316],\n",
       "    [1.4654610300920157, 3.3229806420574888, 4.725009943182409],\n",
       "    [4.77767741174368, 8.031759810353279, 6.179703977402401],\n",
       "    [6.2105069881806125, 1.4291911035764202, 0.00742400119718566],\n",
       "    [1.429191884985893, 0.003023987671368873, 6.210515816238124],\n",
       "    [8.035308969907987, 6.172329357942513, 4.78124005681759],\n",
       "    [7.126770800835394, 7.122675115057024, 7.130881489125772],\n",
       "    [2.367022315677563, 2.361769884547472, 7.099273000496481],\n",
       "    [2.365851732808515, 7.0965458486940225, 2.3711091404689575],\n",
       "    [7.09790556205412, 2.3656648434652787, 2.3672214082940175],\n",
       "    [7.133747684322442, 7.133540115452529, 2.4069769995035175],\n",
       "    [7.1349182671914875, 2.3987641513059774, 7.135140859531046],\n",
       "    [2.4028644379458806, 7.129645156534726, 7.1390285917059835],\n",
       "    [2.3739991991646052, 2.372634884942975, 2.3753685108742255]],\n",
       "   'elements': ['Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir'],\n",
       "   'abc': [9.491173, 9.491176, 9.49118],\n",
       "   'angles': [89.942, 89.942, 89.942],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.59563,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '156499,157630',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97393.xml target='_blank' >JVASP-97393</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 8.727,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 32,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-5142',\n",
       "  'search': '-Ir-Sn-Te'},\n",
       " {'jid': 'JVASP-86734',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'Nb2Br5',\n",
       "  'formation_energy_peratom': -0.82829,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.0289540926603555, 0.0, -0.0],\n",
       "    [-0.0, 8.180947356286698, -2.500693782418395],\n",
       "    [0.0, 0.1739997955271607, 8.55284088887366]],\n",
       "   'coords': [[0.0, 7.200864722815464, 5.216154906103647],\n",
       "    [3.014475, 7.200864722815464, 5.216154906103647],\n",
       "    [3.014475, 1.1540852771845358, 0.835995093896354],\n",
       "    [0.0, 1.1540852771845358, 0.835995093896354],\n",
       "    [1.5072375, 2.786861399609082, -0.6295717048044661],\n",
       "    [1.5072375, 2.1250021540429374, 2.820386264547734],\n",
       "    [4.5217125, 1.206132700028933, 7.12798911898899],\n",
       "    [1.5072375, 7.148817299971064, -1.0758391189889878],\n",
       "    [4.5217125, 3.342254392372601, 1.1399793515600976],\n",
       "    [1.5072375, 5.012695607627399, 4.912170648439902],\n",
       "    [4.5217125, 0.2704928573187055, 2.844254804719185],\n",
       "    [4.5217125, 6.229947845957063, 3.231763735452267],\n",
       "    [1.5072375, 8.084457142681295, 3.2078951952808183],\n",
       "    [4.5217125, 5.568088600390918, 6.681721704804463]],\n",
       "   'elements': ['Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br'],\n",
       "   'abc': [6.02895, 8.554612, 8.55461],\n",
       "   'angles': [105.8315, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 110,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -2.83732,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '35410',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1302,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '1D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86734.xml target='_blank' >JVASP-86734</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.58,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86734.zip,https://ndownloader.figshare.com/files/24010193',\n",
       "   'DFT-SCF,JVASP-86734.zip,https://ndownloader.figshare.com/files/23568245'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568616',\n",
       "  'search': '-Br-Nb'},\n",
       " {'jid': 'JVASP-98001',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'LiMnO4',\n",
       "  'formation_energy_peratom': -1.63722,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.354,\n",
       "  'atoms': {'lattice_mat': [[4.972756527952497, 0.0280651337444455, 0.0],\n",
       "    [-1.950786279848444, 4.574224311323788, -0.0],\n",
       "    [-0.0, 0.0, 6.24168620596084]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 3.120845],\n",
       "    [0.5475483872716347, 2.933757945231257, 4.681267500000001],\n",
       "    [2.474421612728365, 1.6685320547687421, 1.5604225],\n",
       "    [-0.2216124564178382, 3.4388052937071194, 5.9969756517158075],\n",
       "    [2.0668581244509308, 3.5323762214454506, 4.681267500000001],\n",
       "    [3.243582456417835, 1.1634847062928817, 0.24471434828419017],\n",
       "    [3.243582456417835, 1.1634847062928817, 2.876130651715809],\n",
       "    [-0.2216124564178382, 3.4388052937071194, 3.365559348284193],\n",
       "    [2.419834797088107, 3.3006042402636986, 1.5604225],\n",
       "    [0.6021352029118929, 1.301685759736302, 4.681267500000001],\n",
       "    [0.9551118755490668, 1.0699137785545494, 1.5604225]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.972839, 4.972833, 6.24169],\n",
       "   'angles': [90.0, 90.0, 112.7736],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.86984,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '89505,73115',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98001.xml target='_blank' >JVASP-98001</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.937,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19438',\n",
       "  'search': '-Li-Mn-O'},\n",
       " {'jid': 'JVASP-87047',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'Ca3Ni7B2',\n",
       "  'formation_energy_peratom': -0.40293,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.838023735624291,\n",
       "     0.0011976577159754,\n",
       "     5.994745508294641],\n",
       "    [2.1181010043823902, 4.349727858371082, 5.994745509848379],\n",
       "    [0.0019143250074663, 0.0011976581548899, 7.703469619754612]],\n",
       "   'coords': [[4.48488333364185, 2.8052186183218573, 12.693344659754153],\n",
       "    [2.4731466663581503, 1.5469113816781421, 6.9996253402458475],\n",
       "    [3.479015, 2.176065, 9.846485],\n",
       "    [1.5101671729262633, 2.486855600079529, 4.2741496995780155],\n",
       "    [0.4312072490471023, 0.2697155522644036, 5.145357105874344],\n",
       "    [2.896944672185444, 0.2697155522643497, 4.274149699577807],\n",
       "    [4.061085327814558, 4.08241444773565, 15.418820300422198],\n",
       "    [6.526822750952898, 4.082414447735596, 14.547612894125656],\n",
       "    [5.447862827073737, 1.865274399920471, 15.418820300421984],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [5.781828582435283, 3.616435920580107, 16.364024992568385],\n",
       "    [1.1762014175647166, 0.7356940794198935, 3.3289450074316163]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'B',\n",
       "    'B'],\n",
       "   'abc': [7.703471, 7.703475, 7.70347],\n",
       "   'angles': [38.8908, 38.8908, 38.8908],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -2.05645,\n",
       "  'epsx': 126.3611,\n",
       "  'epsy': 123.3937,\n",
       "  'epsz': 160.5325,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '36505',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87047.xml target='_blank' >JVASP-87047</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.665,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-87047.zip,https://ndownloader.figshare.com/files/25257536',\n",
       "   'OPT-Bandst,JVASP-87047.zip,https://ndownloader.figshare.com/files/24011738',\n",
       "   'DFT-SCF,JVASP-87047.zip,https://ndownloader.figshare.com/files/23568863'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8308',\n",
       "  'search': '-B-Ca-Ni'},\n",
       " {'jid': 'JVASP-64020',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4VTc',\n",
       "  'formation_energy_peratom': 1.72835,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.727888037344636, 4.727888037344636],\n",
       "    [4.727888037344636, 0.0, 4.727888037344636],\n",
       "    [4.727888037344636, 4.727888037344636, 0.0]],\n",
       "   'coords': [[5.9067344297295605, 3.5490502981603957, 3.5490502981603957],\n",
       "    [5.9067344297295605, 5.9067344297295605, 5.9067344297295605],\n",
       "    [3.5490502981603957, 5.9067344297295605, 3.5490502981603957],\n",
       "    [3.5490502981603957, 3.5490502981603957, 5.9067344297295605],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.363945, 2.363945, 2.363945]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'V', 'Tc'],\n",
       "   'abc': [6.686246, 6.686246, 6.686246],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.23288,\n",
       "  'epsx': 272.4978,\n",
       "  'epsy': 272.4978,\n",
       "  'epsz': 272.4978,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.8508,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64020.xml target='_blank' >JVASP-64020</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.486,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64020.zip,https://ndownloader.figshare.com/files/24865598',\n",
       "   'OPT-Bandst,JVASP-64020.zip,https://ndownloader.figshare.com/files/23976809',\n",
       "   'DFT-SCF,JVASP-64020.zip,https://ndownloader.figshare.com/files/23471990'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-8fa3a6af4e33660b',\n",
       "  'search': '-Ba-Tc-V'},\n",
       " {'jid': 'JVASP-64206',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4VPb',\n",
       "  'formation_energy_peratom': 0.89275,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.951965361728256, 4.951965361728256],\n",
       "    [4.951965361728256, 0.0, 4.951965361728256],\n",
       "    [4.951965361728256, 4.951965361728256, -0.0]],\n",
       "   'coords': [[6.18718797241405, 3.7167470756158556, 3.7167470756158556],\n",
       "    [6.18718797241405, 6.18718797241405, 6.18718797241405],\n",
       "    [3.7167470756158556, 6.18718797241405, 3.716747075615856],\n",
       "    [3.716747075615856, 3.716747075615856, 6.18718797241405],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.475985, 2.475985, 2.475985]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'V', 'Pb'],\n",
       "   'abc': [7.003143, 7.003143, 7.003143],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.08735,\n",
       "  'epsx': 219.9999,\n",
       "  'epsy': 219.9999,\n",
       "  'epsz': 219.9999,\n",
       "  'mepsx': 316.3634,\n",
       "  'mepsy': 329.9256,\n",
       "  'mepsz': 314.4994,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1975,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64206.xml target='_blank' >JVASP-64206</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.521,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64206.zip,https://ndownloader.figshare.com/files/24861473',\n",
       "   'OPT-Bandst,JVASP-64206.zip,https://ndownloader.figshare.com/files/23977952',\n",
       "   'TBMBJ,JVASP-64206.zip,https://ndownloader.figshare.com/files/23686256',\n",
       "   'DFT-SCF,JVASP-64206.zip,https://ndownloader.figshare.com/files/23472896'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-13d4addefe4ca6e5',\n",
       "  'search': '-Ba-Pb-V'},\n",
       " {'jid': 'JVASP-90175',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'ScGeOs',\n",
       "  'formation_energy_peratom': -0.66101,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -3.476351043248303],\n",
       "    [-3.4963979006559787, -6.05593869252092, 0.0],\n",
       "    [-3.4965806241455955, 6.056044694954533, 0.0]],\n",
       "   'coords': [[-2.0903072107490583, -3.620516831558846, -1.738175],\n",
       "    [-2.8121924824012696, 0.0001158290843875343, -1.738175],\n",
       "    [-5.5867820815504885, -2.4352688663854365, -1.738175],\n",
       "    [-3.496472232289578, 2.018790990198643, 0.0],\n",
       "    [-3.4964166310113636, -2.018533136869127, 0.0],\n",
       "    [-3.4963737492612115, -6.0558945324050235, -1.738175],\n",
       "    [-0.8960908247846169, -1.552074210458537, 0.0],\n",
       "    [-5.200604363032685, 0.00014376814506145933, 0.0],\n",
       "    [-4.392547288519726, -4.503671359811111, 0.0]],\n",
       "   'elements': ['Sc', 'Sc', 'Sc', 'Ge', 'Ge', 'Ge', 'Os', 'Os', 'Os'],\n",
       "   'abc': [3.47635, 6.992798, 6.992974],\n",
       "   'angles': [119.9991, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -4.82102,\n",
       "  'epsx': 39.8092,\n",
       "  'epsy': 39.8104,\n",
       "  'epsz': 56.9754,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90175.xml target='_blank' >JVASP-90175</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 10.416,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078635',\n",
       "  'search': '-Ge-Os-Sc'},\n",
       " {'jid': 'JVASP-64392',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'KBaV',\n",
       "  'formation_energy_peratom': 1.24171,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.1552663533780345, 4.1552663533780345],\n",
       "    [4.1552663533780345, 0.0, 4.1552663533780345],\n",
       "    [4.1552663533780345, 4.1552663533780345, -0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [6.232905, 6.232905, 6.232905],\n",
       "    [4.15527, 4.15527, 4.15527]],\n",
       "   'elements': ['K', 'Ba', 'V'],\n",
       "   'abc': [5.876439, 5.876439, 5.876439],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 5.508,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[6.1, 10.5, 10.5, 0.0, 0.0, -0.0],\n",
       "   [10.5, 6.1, 10.5, 0.0, 0.0, -0.0],\n",
       "   [10.5, 10.5, 6.1, 0.0, 0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, -4.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, -4.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, -0.0, -4.0]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.17288,\n",
       "  'epsx': 115.1267,\n",
       "  'epsy': 115.1267,\n",
       "  'epsz': 115.1267,\n",
       "  'mepsx': 169.6339,\n",
       "  'mepsy': 168.1801,\n",
       "  'mepsz': 164.6226,\n",
       "  'modes': [-32.89, -0.27, 57.31, 65.17, 75.25, 80.47, 82.57, 96.8, 101.89],\n",
       "  'magmom_outcar': 3.5599999999999996,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.2446,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64392.xml target='_blank' >JVASP-64392</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.631,\n",
       "  'poisson': 0.7,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64392.zip,https://ndownloader.figshare.com/files/23078417',\n",
       "   'OPT-LOPTICS,JVASP-64392.zip,https://ndownloader.figshare.com/files/24862097',\n",
       "   'OPT-Bandst,JVASP-64392.zip,https://ndownloader.figshare.com/files/23978270',\n",
       "   'TBMBJ,JVASP-64392.zip,https://ndownloader.figshare.com/files/23686427',\n",
       "   'DFT-SCF,JVASP-64392.zip,https://ndownloader.figshare.com/files/23473652'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 9.03,\n",
       "  'shear_modulus_gv': -3.28,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-4eab805aab5ad3eb',\n",
       "  'search': '-Ba-K-V'},\n",
       " {'jid': 'JVASP-63928',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MgMo',\n",
       "  'formation_energy_peratom': 1.15842,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.900914308261845, 4.900914308261845],\n",
       "    [4.900914308261845, 0.0, 4.900914308261845],\n",
       "    [4.900914308261845, 4.900914308261845, -0.0]],\n",
       "   'coords': [[6.135022647848993, 3.6667973521509714, 3.6667973521509714],\n",
       "    [6.135022647848993, 6.135022647848993, 6.135022647848993],\n",
       "    [3.6667973521509714, 6.135022647848993, 3.666797352150971],\n",
       "    [3.666797352150971, 3.666797352150971, 6.135022647848993],\n",
       "    [2.450455, 2.450455, 2.450455],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'Mo'],\n",
       "   'abc': [6.930933, 6.930933, 6.930933],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.23535,\n",
       "  'epsx': 199.9551,\n",
       "  'epsy': 199.9551,\n",
       "  'epsz': 199.9551,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.2089,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63928.xml target='_blank' >JVASP-63928</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.723,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63928.zip,https://ndownloader.figshare.com/files/24865406',\n",
       "   'OPT-Bandst,JVASP-63928.zip,https://ndownloader.figshare.com/files/23976239',\n",
       "   'DFT-SCF,JVASP-63928.zip,https://ndownloader.figshare.com/files/23471561'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-2d6050eeb3a348f0',\n",
       "  'search': '-Ba-Mg-Mo'},\n",
       " {'jid': 'JVASP-98302',\n",
       "  'spg_number': '1',\n",
       "  'spg_symbol': 'P1',\n",
       "  'formula': 'H9BrO4',\n",
       "  'formation_energy_peratom': -0.9002,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.774,\n",
       "  'atoms': {'lattice_mat': [[6.529723618977609,\n",
       "     0.1706577766918516,\n",
       "     -2.280859086832977],\n",
       "    [0.3892944545239531, 11.303197567994099, 0.296321003703388],\n",
       "    [0.1932021132302517, 0.1840854614900892, 7.206063963726574]],\n",
       "   'coords': [[2.41533343604884, 2.142043859742383, 6.414150527235481],\n",
       "    [6.011032925992837, 8.627362520148944, 0.3574330008092759],\n",
       "    [6.350941839902776, 7.64965315215012, 1.637382434245795],\n",
       "    [2.486104934713111, 5.071679647372617, 3.1280093679321865],\n",
       "    [1.445720124798713, 3.7449700557956778, 3.191634196215018],\n",
       "    [4.75775095126894, 10.123364301921729, 3.5248947342842367],\n",
       "    [5.702950240172523, 9.693255135201305, 2.2534289669317564],\n",
       "    [4.372948433744628, 6.095030272615382, 3.5777976679976375],\n",
       "    [3.8704123229074767, 1.8328827156261303, 1.5313587194537313],\n",
       "    [4.424337100263912, 11.416820553668655, 2.0513629521181462],\n",
       "    [2.4885943615581447, 0.8051801405551172, 1.6555536618314632],\n",
       "    [5.810356959671261, 5.895848155764063, -0.5765754613020041],\n",
       "    [0.23359376545218707, 5.772037191657, 0.4535461708047941],\n",
       "    [1.1561405848689765, 5.045166230522415, 2.0777473487983484],\n",
       "    [6.65302104626638, 0.6718811841136777, 4.613168005099418],\n",
       "    [6.05807332248879, 0.3099791880539985, 3.2301894476377155],\n",
       "    [1.0644676538113933, 2.768935986464785, 4.9644406152265095],\n",
       "    [0.8806603248938314, 1.7611463272622985, 3.7376138098554716],\n",
       "    [3.4294377579734223, 6.08647120199601, 4.856164344113222],\n",
       "    [2.635019156709058, 8.696704181346599, 2.110331646708809],\n",
       "    [2.3881302226522036, 3.5588401009135957, -0.6674576442890197],\n",
       "    [4.923021827279903, 9.720809640304221, -1.1216394934450944],\n",
       "    [5.915285846178865, 8.636442222170183, -1.717715614088072],\n",
       "    [6.260907401188957, 2.2011531478186757, -0.9479832855240785],\n",
       "    [5.400735810708295, 3.226509715065252, 5.151957418076937],\n",
       "    [0.4428308608854363, 2.9319111449187454, 0.23426872898424242],\n",
       "    [0.6241946249014807, 7.702692558926731, 6.158804768179813],\n",
       "    [1.540309624553044, 8.72753458417206, 6.942759594155668],\n",
       "    [4.003640198443491, 2.1631168457618672, 4.626095455320796],\n",
       "    [4.4317815729291885, 3.2154452536468803, 3.514757484865175],\n",
       "    [2.9907773122462458, 9.834804015854886, 0.13331943236789062],\n",
       "    [3.5376339492297366, 8.36218669776557, 0.10227876033371171],\n",
       "    [4.306185781128991, 3.9181389859567153, 1.2660416848963179],\n",
       "    [5.606679514263759, 3.078299430689162, 1.7260867922822862],\n",
       "    [1.4050579211468464, 8.512285468751777, 3.2964834072743154],\n",
       "    [2.8517967983550276, 7.607469258068296, 3.385134194342136],\n",
       "    [3.573408541743111, 5.614015793095022, -0.1240772934589767],\n",
       "    [3.1680953340758755, 0.1920345236428796, 5.20852101859734],\n",
       "    [0.47949792903046107, 0.1606954064771641, 2.0835663574854975],\n",
       "    [6.49007973564022, 5.837598309490263, 3.058275823689211],\n",
       "    [0.22335095938196753, 5.900738009009354, 1.4352933945866504],\n",
       "    [3.4464716227211687, 0.9049990977308044, 1.3392704864692735],\n",
       "    [3.415274336488947, 6.2037564296253, 3.8622134407119995],\n",
       "    [5.1901773366634725, 10.43105313295254, 2.7011677602477557],\n",
       "    [1.8984003357263894, 4.45228992571805, 2.580125318969755],\n",
       "    [6.49691698994795, 8.559233261749538, 1.266826819655549],\n",
       "    [0.7538736434932555, 2.703905813264489, 4.01961109794259],\n",
       "    [2.453983169668833, 8.507656067649698, 3.099776038414612],\n",
       "    [2.8807172039997075, 8.942700619995176, 0.5561555651889557],\n",
       "    [4.266380229051871, 3.1230647398790836, 4.497492103761181],\n",
       "    [0.6425042427221058, 8.609769901430017, 6.544915546209976],\n",
       "    [6.161228026359886, 3.0876213041487044, -1.4260021971381112],\n",
       "    [5.253490969774085, 8.799312913871919, -0.969967193443182],\n",
       "    [1.9278061904127164, 2.99945361632313, 6.516323151306185],\n",
       "    [4.605130360786341, 3.1346565425362494, 1.8011225181699795],\n",
       "    [6.383500278230339, 1.070098335463868, 3.7585103200751364]],\n",
       "   'elements': ['H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.91872, 11.313783, 7.211],\n",
       "   'angles': [86.9848, 107.6694, 87.221],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.00815,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '23150',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0132,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98302.xml target='_blank' >JVASP-98302</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '1',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 1.896,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 56,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-625687',\n",
       "  'search': '-Br-H-O'},\n",
       " {'jid': 'JVASP-16085',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Ru',\n",
       "  'formation_energy_peratom': 0.11098,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.336374332385876,\n",
       "     9.41707e-10,\n",
       "     1.3489065248130412],\n",
       "    [0.7787911125709917, 2.2027551825551113, 1.3489065248130412],\n",
       "    [-0.0, -0.0, 2.6978130496260824]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ru'],\n",
       "   'abc': [2.697811, 2.697818, 2.69781],\n",
       "   'angles': [60.0, 59.9999, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[473.1, 225.7, 225.7, -0.0, -0.0, 0.0],\n",
       "   [225.7, 473.1, 225.7, 0.0, -0.0, 0.0],\n",
       "   [225.7, 225.7, 473.1, -0.0, 0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 242.2, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 242.2, 0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, 0.0, 242.2]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.88025,\n",
       "  'epsx': 110.725,\n",
       "  'epsy': 110.725,\n",
       "  'epsz': 110.725,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [0.05, 0.05, 134.44, 142.09],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.006,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '41515',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 0.25,\n",
       "  'p-Seebeck': 0.26,\n",
       "  'n-powerfact': 1.42,\n",
       "  'p-powerfact': 1.45,\n",
       "  'ncond': 22315420.0,\n",
       "  'pcond': 22316407.333333332,\n",
       "  'nkappa': 3.2756109666666668e+16,\n",
       "  'pkappa': 3.2757675333333324e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Ru',\n",
       "    'a',\n",
       "    '0.006',\n",
       "    '0.003',\n",
       "    '-0.005',\n",
       "    '0.003',\n",
       "    '-0.002',\n",
       "    '-0.003',\n",
       "    '-0.005',\n",
       "    '-0.003',\n",
       "    '-0.004']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-16085.xml target='_blank' >JVASP-16085</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 12.088,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': ['FD-ELAST,JVASP-16085.zip,https://ndownloader.figshare.com/files/23002715',\n",
       "   'OPT-LOPTICS,JVASP-16085.zip,https://ndownloader.figshare.com/files/24250178',\n",
       "   'OPT-Bandst,JVASP-16085.zip,https://ndownloader.figshare.com/files/23812382',\n",
       "   'DFT-SCF,JVASP-16085.zip,https://ndownloader.figshare.com/files/23242187'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 308.17,\n",
       "  'shear_modulus_gv': 194.8,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8639',\n",
       "  'search': '-Ru'},\n",
       " {'jid': 'JVASP-64749',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4LaBi',\n",
       "  'formation_energy_peratom': 0.20127,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.155718334088117, 5.155718334088117],\n",
       "    [5.155718334088117, 0.0, 5.155718334088117],\n",
       "    [5.155718334088117, 5.155718334088117, -0.0]],\n",
       "   'coords': [[6.430205872972919, 3.8812341270271897, 3.8812341270271897],\n",
       "    [6.430205872972919, 6.430205872972919, 6.430205872972919],\n",
       "    [3.8812341270271897, 6.430205872972919, 3.8812341270271897],\n",
       "    [3.8812341270271897, 3.8812341270271897, 6.430205872972919],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.57786, 2.57786, 2.57786]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'La', 'Bi'],\n",
       "   'abc': [7.291289, 7.291289, 7.291289],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.617,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -0.20059,\n",
       "  'epsx': 198.9153,\n",
       "  'epsy': 198.9153,\n",
       "  'epsz': 198.9153,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.9160000000000001,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6357,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64749.xml target='_blank' >JVASP-64749</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.435,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64749.zip,https://ndownloader.figshare.com/files/24863192',\n",
       "   'OPT-Bandst,JVASP-64749.zip,https://ndownloader.figshare.com/files/23974934',\n",
       "   'DFT-SCF,JVASP-64749.zip,https://ndownloader.figshare.com/files/23488646'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-d23cab2d2cdcc55c',\n",
       "  'search': '-Ba-Bi-La'},\n",
       " {'jid': 'JVASP-97443',\n",
       "  'spg_number': '150',\n",
       "  'spg_symbol': 'P321',\n",
       "  'formula': 'K2Al2B2O7',\n",
       "  'formation_energy_peratom': -2.82824,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.674,\n",
       "  'atoms': {'lattice_mat': [[8.601790596261575, -0.0, 0.0],\n",
       "    [-4.300895298130787, 7.449369370298435, -0.0],\n",
       "    [0.0, -0.0, 8.403164671465557]],\n",
       "   'coords': [[3.0443741664181934, 0.0, 4.20158],\n",
       "    [-1.3558646111535313, 2.348424087607182, 0.0],\n",
       "    [2.7117260697933787, 0.0, 0.0],\n",
       "    [2.778704686407561, 4.812864158298308, 4.20158],\n",
       "    [2.945028541360152, 5.100945912392815, 0.0],\n",
       "    [-1.5221888528257497, 2.636505841701693, 4.20158],\n",
       "    [0.0, 0.0, 5.922934261661151],\n",
       "    [4.300897634229957, 2.4831208502100237, 1.890790718785715],\n",
       "    [-7.634229959073005e-06, 4.966249149789976, 6.512369281214284],\n",
       "    [0.0, 0.0, 2.4802257383388473],\n",
       "    [-7.634229959073005e-06, 4.966249149789976, 1.5677290306734613],\n",
       "    [4.300897634229957, 2.4831208502100237, 6.835430969326541],\n",
       "    [1.4225060797599096, 7.441162117172844, 6.235850143940469],\n",
       "    [5.72340606874168, 0.008207882827153522, 2.1673098560595276],\n",
       "    [5.732975405000859, 4.952512007980737, 2.1673098560595276],\n",
       "    [1.4320820532301826, 2.496857992019258, 6.235850143940469],\n",
       "    [1.4462985262574573, 2.4886501091921067, 2.1673098560595276],\n",
       "    [-2.85459813299009, 4.960719890807891, 6.235850143940469],\n",
       "    [0.350063094423555, 6.591534227638159, 2.155200649966162],\n",
       "    [0.0, 0.0, 4.20158],\n",
       "    [4.300897634229957, 2.4831208502100237, 0.16157773118851987],\n",
       "    [1.2080807396698683, 6.1124339847636, 5.917716643753971],\n",
       "    [2.6955944342524005, 7.009712364717394, 1.8695550615786594],\n",
       "    [-3.1174966714787655, 6.278971571114704, 1.8695550615786594],\n",
       "    [2.7183191693590034, 2.9925996950181037, 6.247959350033831],\n",
       "    [4.722784398558214, 5.839313935832101, 6.533604938421339],\n",
       "    [-1.5966732282131277, 5.439385359471997, 5.917716643753971],\n",
       "    [0.3885824885432592, 3.3469206557644053, 5.917716643753971],\n",
       "    [-1.5825768133888851, 4.456770304981895, 2.155200649966162],\n",
       "    [-7.634229959073005e-06, 4.966249149789976, 8.241582268811479],\n",
       "    [1.232503718965427, 3.8504354673798873, 2.155200649966162],\n",
       "    [5.533398887772208, 3.5989345326201128, 6.247959350033831],\n",
       "    [1.1834017573837676, 1.1703984288852949, 6.533604938421339],\n",
       "    [2.704224073592746, 2.0099846405280015, 2.485443356246028],\n",
       "    [0.42189223722636293, 1.610056064167899, 1.8695550615786594],\n",
       "    [6.996493844058015, 0.43965763528260543, 6.533604938421339],\n",
       "    [5.5089789449731095, 1.3369360152364023, 2.485443356246028],\n",
       "    [4.689476981434149, 4.102449344235593, 2.485443356246028],\n",
       "    [4.6509619428687, 0.8578357723618371, 6.247959350033831]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'Al',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [8.60179, 8.601794, 8.40316],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.62851,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '409420',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97443.xml target='_blank' >JVASP-97443</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '150',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 2.459,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 39,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-560217',\n",
       "  'search': '-Al-B-K-O'},\n",
       " {'jid': 'JVASP-47772',\n",
       "  'spg_number': '5',\n",
       "  'spg_symbol': 'C2',\n",
       "  'formula': 'Li3Fe7O12',\n",
       "  'formation_energy_peratom': -1.5476,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.9351278097142295,\n",
       "     0.0377221661042813,\n",
       "     -0.0093358539497769],\n",
       "    [2.490937152863557, 4.260533323902899, 0.0093358620015225],\n",
       "    [-0.8486749160041237, 1.466248897469584, 9.415585709259195]],\n",
       "   'coords': [[2.8398990047875925, 5.042281719450561, 9.35490292555585],\n",
       "    [4.513805885339717, 2.1502802267074475, 4.768482074442521],\n",
       "    [6.206577593940141, 5.06049974843827, 7.06169250000319],\n",
       "    [0.36171763729169165, 0.6987303615181861, 2.353897499999038],\n",
       "    [0.4365970600970976, 3.6473076312907966, 9.293050056703205],\n",
       "    [1.2440934469753195, 2.188186737027186, 7.061692499995386],\n",
       "    [2.1070964392911598, 0.7611933700698345, 4.830334943303181],\n",
       "    [2.893743962580594, 2.164281070381394, 2.3538975000062248],\n",
       "    [3.623033667030415, 3.5651303695004293, 7.061692500003635],\n",
       "    [5.401186993307443, 3.6156028336959265, 2.3538974999998095],\n",
       "    [4.584165917520169, 2.2606387143539077, 8.127179958284941],\n",
       "    [4.404644929104032, 4.967560937252773, 8.119065575182326],\n",
       "    [3.7838754022749006, 3.591328714330972, 3.374165805234036],\n",
       "    [3.665566690813106, 0.7806935981917706, 3.431308410733899],\n",
       "    [2.9706367799613718, 5.048319744473807, 5.996205041675557],\n",
       "    [1.2283851858262604, 2.0760578347471847, 3.3712367004191854],\n",
       "    [2.0421690943586626, 3.5608863204329744, 8.152606504641719],\n",
       "    [2.078465110548393, 3.5227159000189805, 1.2764865892991581],\n",
       "    [1.987713322404696, 0.764170024072941, 1.3365582995784326],\n",
       "    [4.574540337319958, 2.2253005304176083, 1.3336291947324315],\n",
       "    [2.831909919181425, 2.1964545835953677, 5.970778495381455],\n",
       "    [5.228429298485824, 3.5443124690316656, 6.00431942482482]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.935283, 4.93528, 9.56679],\n",
       "   'angles': [84.871, 95.129, 59.2495],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.87764,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 14.692,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -50.129999999999995,\n",
       "  'p-Seebeck': -48.346666666666664,\n",
       "  'n-powerfact': 67.10000000000001,\n",
       "  'p-powerfact': 63.16,\n",
       "  'ncond': 38422.13,\n",
       "  'pcond': 38105.916666666664,\n",
       "  'nkappa': 69974329666666.664,\n",
       "  'pkappa': 69514020333333.336,\n",
       "  'ehull': 0.0867,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-47772.xml target='_blank' >JVASP-47772</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '5',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.09,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-47772.zip,https://ndownloader.figshare.com/files/23429777'],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-762465',\n",
       "  'search': '-Fe-Li-O'},\n",
       " {'jid': 'JVASP-98736',\n",
       "  'spg_number': '130',\n",
       "  'spg_symbol': 'P4/ncc',\n",
       "  'formula': 'Nd5Ir3',\n",
       "  'formation_energy_peratom': -0.73104,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.590317859747586, -0.0, 0.0],\n",
       "    [0.0, 11.226960671142725, -0.0],\n",
       "    [-0.0, 0.0, 11.226960671142725]],\n",
       "   'coords': [[0.7780209165364614, 0.47260891261340393, 3.8189349110028927],\n",
       "    [3.29516, 8.42022, 2.80674],\n",
       "    [3.29516, 2.80674, 8.42022],\n",
       "    [0.0, 2.80674, 8.42022],\n",
       "    [0.0, 8.42022, 2.80674],\n",
       "    [4.073180916536462, 1.7945450889971077, 5.140871087386596],\n",
       "    [4.073180916536462, 0.47260891261340393, 1.7945450889971077],\n",
       "    [4.073180916536462, 5.140871087386596, 3.8189349110028927],\n",
       "    [5.812299083463539, 6.086088912613406, 9.432414911002892],\n",
       "    [5.812299083463539, 7.408025088997108, 6.086088912613406],\n",
       "    [4.073180916536462, 3.8189349110028927, 0.47260891261340393],\n",
       "    [5.812299083463539, 10.754351087386594, 7.408025088997108],\n",
       "    [2.517139083463539, 7.408025088997108, 10.754351087386594],\n",
       "    [2.517139083463539, 9.432414911002892, 6.086088912613406],\n",
       "    [2.517139083463539, 10.754351087386594, 9.432414911002892],\n",
       "    [2.517139083463539, 6.086088912613406, 7.408025088997108],\n",
       "    [0.7780209165364614, 5.140871087386596, 1.7945450889971077],\n",
       "    [0.7780209165364614, 3.8189349110028927, 5.140871087386596],\n",
       "    [0.7780209165364614, 1.7945450889971077, 0.47260891261340393],\n",
       "    [5.812299083463539, 9.432414911002892, 10.754351087386594],\n",
       "    [0.7838471946187193, 8.42022, 8.42022],\n",
       "    [2.5113128053812814, 2.80674, 2.80674],\n",
       "    [4.942740000000001, 1.0811930154462714, 10.145766984553727],\n",
       "    [4.942740000000001, 6.694673015446272, 1.0811930154462714],\n",
       "    [4.942740000000001, 10.145766984553727, 4.532286984553728],\n",
       "    [1.64758, 1.0811930154462714, 6.694673015446272],\n",
       "    [1.64758, 10.145766984553727, 1.0811930154462714],\n",
       "    [1.64758, 4.532286984553728, 10.145766984553727],\n",
       "    [1.64758, 6.694673015446272, 4.532286984553728],\n",
       "    [4.079007194618719, 8.42022, 8.42022],\n",
       "    [4.942740000000001, 4.532286984553728, 6.694673015446272],\n",
       "    [5.806472805381281, 2.80674, 2.80674]],\n",
       "   'elements': ['Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Nd',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir',\n",
       "    'Ir'],\n",
       "   'abc': [6.59032, 11.22696, 11.22696],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.40309,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '8004',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98736.xml target='_blank' >JVASP-98736</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '130',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 10.378,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 32,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-30522',\n",
       "  'search': '-Ir-Nd'},\n",
       " {'jid': 'JVASP-64148',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ScPb',\n",
       "  'formation_energy_peratom': 0.38417,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.073175582839835, 5.073175582839835],\n",
       "    [5.073175582839835, 0.0, 5.073175582839835],\n",
       "    [5.073175582839835, 5.073175582839835, 0.0]],\n",
       "   'coords': [[6.334592669880158, 3.8117622569397787, 3.8117622569397787],\n",
       "    [6.334592669880158, 6.334592669880158, 6.334592669880158],\n",
       "    [3.8117622569397787, 6.334592669880158, 3.811762256939778],\n",
       "    [3.811762256939778, 3.811762256939778, 6.334592669880158],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.53659, 2.53659, 2.53659]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sc', 'Pb'],\n",
       "   'abc': [7.17456, 7.17456, 7.17456],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.106,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.03219,\n",
       "  'epsx': 163.7447,\n",
       "  'epsy': 163.7447,\n",
       "  'epsz': 163.7447,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6889,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64148.xml target='_blank' >JVASP-64148</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.096,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64148.zip,https://ndownloader.figshare.com/files/24861305',\n",
       "   'OPT-Bandst,JVASP-64148.zip,https://ndownloader.figshare.com/files/23977664',\n",
       "   'DFT-SCF,JVASP-64148.zip,https://ndownloader.figshare.com/files/23472719'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-02f46c04c6d2f2ca',\n",
       "  'search': '-Ba-Pb-Sc'},\n",
       " {'jid': 'JVASP-97586',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'CeCuSe2',\n",
       "  'formation_energy_peratom': -1.28242,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.674065531581964, 0.0327691944491226, 0.0],\n",
       "    [-0.8753231719895428, 7.1910302157593815, 0.0],\n",
       "    [0.0, 0.0, 7.530884710725321]],\n",
       "   'coords': [[4.346267482455895, 2.169620763589451, 4.125276785051575],\n",
       "    [1.8901425175441045, 1.4586642364105504, 0.3598367850515765],\n",
       "    [1.452482517544105, 5.054179236410547, 3.405603214948422],\n",
       "    [3.9086074824558947, 5.765135763589453, 7.1710432149484244],\n",
       "    [-0.0753194051166625, 3.87751906565306, 6.3086833366970865],\n",
       "    [5.874069405116665, 3.3462809343469395, 1.2221966633029115],\n",
       "    [0.3623405948833375, 0.28200406565306035, 4.987636663302913],\n",
       "    [5.436409405116665, 6.941795934346939, 2.5432433366970884],\n",
       "    [2.7566080205540997, 0.010050476702529145, 5.456964760055577],\n",
       "    [2.3189480205541, 3.6055654767025285, 5.839355239944423],\n",
       "    [3.4798019794458988, 3.6182345232974686, 1.691524760055574],\n",
       "    [3.9174619794458985, 0.022719523297470845, 2.0739152399444265],\n",
       "    [5.357979660222544, 5.173196502035039, 4.5955405607669775],\n",
       "    [0.0031103397774563525, 5.64611849796496, 0.8301005607669789],\n",
       "    [0.4407703397774563, 2.0506034979649606, 2.935339439233021],\n",
       "    [5.795639660222544, 1.5776815020350377, 6.700779439233022]],\n",
       "   'elements': ['Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se'],\n",
       "   'abc': [6.67415, 7.244108, 7.53088],\n",
       "   'angles': [90.0, 90.0, 96.6588],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.965,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.79296,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.65,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '620908,99676,620909',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0054,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97586.xml target='_blank' >JVASP-97586</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 6.641,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-11791',\n",
       "  'search': '-Ce-Cu-Se'},\n",
       " {'jid': 'JVASP-107745',\n",
       "  'spg_number': '115',\n",
       "  'spg_symbol': 'P-4m2',\n",
       "  'formula': 'Nd2Ga5Cu3',\n",
       "  'formation_energy_peratom': -0.49746,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.224970151955604, 0.0, 3e-16],\n",
       "    [7e-16, 4.224970151955604, 2e-16],\n",
       "    [-0.0, -0.0, 10.253232842719232]],\n",
       "   'coords': [[2.112485, 0.0, 7.620958969391721],\n",
       "    [0.0, 2.112485, 2.6322710306082806],\n",
       "    [0.0, 2.112485, 8.846784741663361],\n",
       "    [2.112485, 0.0, 3.901378452048434],\n",
       "    [2.112485, 0.0, 1.406445258336639],\n",
       "    [0.0, 2.112485, 6.351851547951493],\n",
       "    [2.112485, 2.112485, 0.0],\n",
       "    [0.0, 0.0, 5.126615],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.112485, 2.112485, 5.126615]],\n",
       "   'elements': ['Nd', 'Nd', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Cu', 'Cu', 'Cu'],\n",
       "   'abc': [4.22497, 4.22497, 10.25323],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.47205,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107745.xml target='_blank' >JVASP-107745</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '115',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 7.51,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 10,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1220403',\n",
       "  'search': '-Cu-Ga-Nd'},\n",
       " {'jid': 'JVASP-65033',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BeTcCl4',\n",
       "  'formation_energy_peratom': 1.24564,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.087139810321873, 4.087139810321873],\n",
       "    [4.087139810321873, 0.0, 4.087139810321873],\n",
       "    [4.087139810321873, 4.087139810321873, 0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.04357, 2.04357, 2.04357],\n",
       "    [5.109104983296715, 3.065170929563324, 3.065170929563324],\n",
       "    [5.109104983296715, 5.109104983296715, 5.109104983296715],\n",
       "    [3.065170929563324, 5.109104983296715, 3.065170929563324],\n",
       "    [3.065170929563324, 3.065170929563324, 5.109104983296715]],\n",
       "   'elements': ['Be', 'Tc', 'Cl', 'Cl', 'Cl', 'Cl'],\n",
       "   'abc': [5.780089, 5.780089, 5.780089],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.864,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -0.461,\n",
       "  'epsx': 206.2882,\n",
       "  'epsy': 206.2882,\n",
       "  'epsz': 206.2882,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.806,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -12.07,\n",
       "  'p-Seebeck': -10.45,\n",
       "  'n-powerfact': 85.77,\n",
       "  'p-powerfact': 63.76,\n",
       "  'ncond': 588735.5,\n",
       "  'pcond': 584319.27,\n",
       "  'nkappa': 975557819999999.9,\n",
       "  'pkappa': 976638910000000.0,\n",
       "  'ehull': 2.3029,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65033.xml target='_blank' >JVASP-65033</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.026,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65033.zip,https://ndownloader.figshare.com/files/24890648',\n",
       "   'OPT-Bandst,JVASP-65033.zip,https://ndownloader.figshare.com/files/23976521',\n",
       "   'TBMBJ,JVASP-65033.zip,https://ndownloader.figshare.com/files/23686934',\n",
       "   'DFT-SCF,JVASP-65033.zip,https://ndownloader.figshare.com/files/23489741'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-118cee95a95b6c66',\n",
       "  'search': '-Be-Cl-Tc'},\n",
       " {'jid': 'JVASP-64108',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CaFe',\n",
       "  'formation_energy_peratom': 1.00634,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.137906744010782, 5.137906744010782],\n",
       "    [5.137906744010782, 0.0, 5.137906744010782],\n",
       "    [5.137906744010782, 5.137906744010782, 0.0]],\n",
       "   'coords': [[6.4400990729735685, 3.8357260649363827, 3.8357260649363827],\n",
       "    [6.4400990729735685, 6.4400990729735685, 6.4400990729735685],\n",
       "    [3.8357260649363827, 6.4400990729735685, 3.8357260649363822],\n",
       "    [3.8357260649363822, 3.8357260649363822, 6.4400990729735685],\n",
       "    [2.568955, 2.568955, 2.568955],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ca', 'Fe'],\n",
       "   'abc': [7.266102, 7.266102, 7.266102],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.03,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': 0.55778,\n",
       "  'epsx': 189.7499,\n",
       "  'epsy': 189.7499,\n",
       "  'epsz': 189.7499,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.03,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0133,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64108.xml target='_blank' >JVASP-64108</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.95,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64108.zip,https://ndownloader.figshare.com/files/24861134',\n",
       "   'OPT-Bandst,JVASP-64108.zip,https://ndownloader.figshare.com/files/23977373',\n",
       "   'DFT-SCF,JVASP-64108.zip,https://ndownloader.figshare.com/files/23472443'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ecad71bcd8f3ed8b',\n",
       "  'search': '-Ba-Ca-Fe'},\n",
       " {'jid': 'JVASP-48391',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'Li4MnV3O8',\n",
       "  'formation_energy_peratom': -2.30648,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.870740828282199,\n",
       "     0.0054240411943892,\n",
       "     -0.0006241533578781],\n",
       "    [-0.0060418092168094, 5.904894038619786, -0.04113164744993],\n",
       "    [-2.931950178736687, -2.9600840626901985, 4.1847667429868896]],\n",
       "   'coords': [[1.4882458564785788, 4.423109567264491, 2.024165497689972],\n",
       "    [-1.4468583836094766, 4.420494656869269, 2.024421133612469],\n",
       "    [0.025210027523021723, -0.00939946454059209, 4.1372014291169075],\n",
       "    [-2.910146736850352, -0.01211534120619406, 4.13734916745851],\n",
       "    [-2.9132265070839733, 2.940236520701084, 4.116696755008098],\n",
       "    [0.02212865044783047, 2.942855126775983, 4.116277086591756],\n",
       "    [-1.4440683054350967, 1.467921284965899, 2.0449532773216386],\n",
       "    [1.4909952355168177, 1.4705878402017896, 2.0446197781880886],\n",
       "    [1.507997860194833, 1.4032288212373634, 0.024399344626067212],\n",
       "    [4.409380359942785, 1.4061428101250242, 0.024163489831678275],\n",
       "    [2.957543882405794, 2.8612995801457033, 2.071486361211581],\n",
       "    [0.02214397088326801, 2.8897396219229505, 2.074218275326732],\n",
       "    [2.960171257151333, 0.05172983073188669, 2.0146995134646555],\n",
       "    [0.024743112769669205, 0.07967227660350837, 2.017791568429009],\n",
       "    [-1.4270778970826026, 1.5348255630251917, 4.065094696422458],\n",
       "    [1.4742474676475863, 1.5377635643666592, 4.064798769070367]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Mn',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.870743, 5.905036, 5.905142],\n",
       "   'angles': [120.377, 119.8047, 90.0057],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 9.847,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -5.58167,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 9.222999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0883,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48391.xml target='_blank' >JVASP-48391</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.182,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-48391.zip,https://ndownloader.figshare.com/files/23431541'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763955',\n",
       "  'search': '-Li-Mn-O-V'},\n",
       " {'jid': 'JVASP-98048',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'HoCoSn2',\n",
       "  'formation_energy_peratom': -0.25813,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.453635820629804, -0.0, 0.0],\n",
       "    [-0.0, 3.9936170417399284, -1.0812525282137615],\n",
       "    [-1e-16, 0.845116021891155, 11.037300304584802]],\n",
       "   'coords': [[3.34023, 3.946926433543278, 6.662134538435129],\n",
       "    [1.11341, 0.8918135664567215, 3.2939154615648727],\n",
       "    [3.34023, 1.4242668650892973, 5.2605329463125905],\n",
       "    [1.11341, 3.414473134910703, 4.695517053687411],\n",
       "    [3.34023, 2.600620663089232, 9.60539840838145],\n",
       "    [1.11341, 2.238119336910768, 0.35065159161855125],\n",
       "    [3.34023, 3.0383426322341927, 3.306278254977143],\n",
       "    [1.11341, 1.800397367765807, 6.649771745022861]],\n",
       "   'elements': ['Ho', 'Ho', 'Co', 'Co', 'Sn', 'Sn', 'Sn', 'Sn'],\n",
       "   'abc': [4.45364, 4.137403, 11.069608],\n",
       "   'angles': [100.7708, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.848,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.09515,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -0.87,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '240098',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1914,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98048.xml target='_blank' >JVASP-98048</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 7.645,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-542403',\n",
       "  'search': '-Co-Ho-Sn'},\n",
       " {'jid': 'JVASP-64275',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4SbPb',\n",
       "  'formation_energy_peratom': -0.00938,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.973956078650634, 4.973956078650634],\n",
       "    [4.973956078650634, 0.0, 4.973956078650634],\n",
       "    [4.973956078650634, 4.973956078650634, 0.0]],\n",
       "   'coords': [[6.223788973304554, 3.724126052735459, 3.724126052735459],\n",
       "    [6.223788973304554, 6.223788973304554, 6.223788973304554],\n",
       "    [3.724126052735459, 6.223788973304554, 3.724126052735459],\n",
       "    [3.724126052735459, 3.724126052735459, 6.223788973304554],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.48698, 2.48698, 2.48698]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sb', 'Pb'],\n",
       "   'abc': [7.034242, 7.034242, 7.034242],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.20525,\n",
       "  'epsx': 131.6328,\n",
       "  'epsy': 131.6328,\n",
       "  'epsz': 131.6328,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7758,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64275.xml target='_blank' >JVASP-64275</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.926,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64275.zip,https://ndownloader.figshare.com/files/24861671',\n",
       "   'OPT-Bandst,JVASP-64275.zip,https://ndownloader.figshare.com/files/23978078',\n",
       "   'DFT-SCF,JVASP-64275.zip,https://ndownloader.figshare.com/files/23473130'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-28f3095820996c69',\n",
       "  'search': '-Ba-Pb-Sb'},\n",
       " {'jid': 'JVASP-64995',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'ScBe2Cu',\n",
       "  'formation_energy_peratom': -0.04572,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-2.0758681476569985,\n",
       "     2.0758681476569985,\n",
       "     2.9362955827081767],\n",
       "    [2.0758681476569985, -2.0758681476569985, 2.9362955827081767],\n",
       "    [2.0758681476569985, 2.0758681476569985, -2.9362955827081767]],\n",
       "   'coords': [[0.0, 2.07587, 1.46815],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.07587, 0.0, 1.46815],\n",
       "    [0.0, 0.0, 2.9363]],\n",
       "   'elements': ['Sc', 'Be', 'Be', 'Cu'],\n",
       "   'abc': [4.152148, 4.152148, 4.152148],\n",
       "   'angles': [120.0065, 120.0065, 89.9887],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[144.0, 82.7, 82.7, -0.0, 0.0, 0.0],\n",
       "   [82.7, 144.0, 82.7, -0.0, -0.0, 0.0],\n",
       "   [82.7, 82.7, 144.0, 0.0, -0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 17.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, -0.0, 17.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -0.0, 17.0]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -1.99498,\n",
       "  'epsx': 44.8392,\n",
       "  'epsy': 44.8392,\n",
       "  'epsz': 46.0732,\n",
       "  'mepsx': 49.1579,\n",
       "  'mepsy': 49.1579,\n",
       "  'mepsz': 49.881,\n",
       "  'modes': [-40.44,\n",
       "   -0.29,\n",
       "   -0.29,\n",
       "   -0.29,\n",
       "   149.09,\n",
       "   187.81,\n",
       "   231.67,\n",
       "   243.72,\n",
       "   310.55,\n",
       "   348.83,\n",
       "   364.22,\n",
       "   396.16,\n",
       "   411.8,\n",
       "   422.32],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2039,\n",
       "  'Tc_supercon': 3.6752909214545677,\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64995.xml target='_blank' >JVASP-64995</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.151,\n",
       "  'poisson': 0.4,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64995.zip,https://ndownloader.figshare.com/files/23079080',\n",
       "   'OPT-LOPTICS,JVASP-64995.zip,https://ndownloader.figshare.com/files/24890243',\n",
       "   'OPT-Bandst,JVASP-64995.zip,https://ndownloader.figshare.com/files/23976230',\n",
       "   'TBMBJ,JVASP-64995.zip,https://ndownloader.figshare.com/files/23686901',\n",
       "   'DFT-SCF,JVASP-64995.zip,https://ndownloader.figshare.com/files/23489600'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 103.13,\n",
       "  'shear_modulus_gv': 22.46,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ed8e955d1e653983',\n",
       "  'search': '-Be-Cu-Sc'},\n",
       " {'jid': 'JVASP-85863',\n",
       "  'spg_number': '227',\n",
       "  'spg_symbol': 'Fd-3m',\n",
       "  'formula': 'EuPd2',\n",
       "  'formation_energy_peratom': -0.82253,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.728291297088886,\n",
       "     1.121203e-08,\n",
       "     2.729880060300527],\n",
       "    [1.5760964535045687, 4.457875178760017, 2.729880060300527],\n",
       "    [0.0, 0.0, 5.459760120601054]],\n",
       "   'coords': [[0.7880487500000001, 0.557235, 1.36494],\n",
       "    [5.51634125, 3.9006450000000004, 9.55458],\n",
       "    [2.364145, 0.0, 4.09482],\n",
       "    [0.78805, 2.22894, 4.09482],\n",
       "    [3.1521950000000003, 2.22894, 5.45976],\n",
       "    [3.1521950000000003, 2.22894, 2.72988]],\n",
       "   'elements': ['Eu', 'Eu', 'Pd', 'Pd', 'Pd', 'Pd'],\n",
       "   'abc': [5.459759, 5.459765, 5.45976],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 950,\n",
       "  'optb88vdw_total_energy': -2.97248,\n",
       "  'epsx': 88.5897,\n",
       "  'epsy': 88.5896,\n",
       "  'epsz': 88.5896,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '631521,103423',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0748,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85863.xml target='_blank' >JVASP-85863</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '227',\n",
       "  'crys': 'cubic',\n",
       "  'density': 10.528,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85863.zip,https://ndownloader.figshare.com/files/25257071',\n",
       "   'OPT-Bandst,JVASP-85863.zip,https://ndownloader.figshare.com/files/24010370',\n",
       "   'DFT-SCF,JVASP-85863.zip,https://ndownloader.figshare.com/files/23566262'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1854',\n",
       "  'search': '-Eu-Pd'},\n",
       " {'jid': 'JVASP-91798',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'SmMnSi2',\n",
       "  'formation_energy_peratom': -0.57139,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, -0.0, -3.9800321473573606],\n",
       "    [-4.030737096631849, 0.0, 0.0],\n",
       "    [2.0153685483159247, 8.748315777910342, -0.0]],\n",
       "   'coords': [[1.4343309620911332e-14,\n",
       "     1.7860451935497073,\n",
       "     -2.9850225000000004],\n",
       "    [-2.0153700000000145, 6.962274806450292, -0.9950075],\n",
       "    [-2.0153699999999994, 4.369586865948509, -2.9850225000000004],\n",
       "    [-1.5169058610857893e-16, 4.378733134051492, -0.9950075],\n",
       "    [-2.0153699945869015e-06, 5.636538939417114, -2.9850225000000004],\n",
       "    [-2.0153679846300183, 3.1117810605828247, -0.9950075],\n",
       "    [-2.0153700094042005e-06, 8.10673531386132, -2.9850225000000004],\n",
       "    [-2.0153679846299912, 0.6415846861386806, -0.9950075]],\n",
       "   'elements': ['Sm', 'Sm', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si'],\n",
       "   'abc': [3.98003, 4.03074, 8.977462],\n",
       "   'angles': [102.973, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.726,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[176.8, 62.3, 92.9, 0.0, 0.0, 0.0],\n",
       "   [62.3, 188.4, 84.9, -0.0, 0.0, 0.0],\n",
       "   [92.9, 84.9, 185.7, 0.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, 81.9, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 81.2, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 91.9]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -4.57466,\n",
       "  'epsx': 91.4851,\n",
       "  'epsy': 157.9307,\n",
       "  'epsz': 92.3346,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.66,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91798.xml target='_blank' >JVASP-91798</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 6.187,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 114.57,\n",
       "  'shear_modulus_gv': 71.72,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078797',\n",
       "  'search': '-Mn-Si-Sm'},\n",
       " {'jid': 'JVASP-85283',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'ICl',\n",
       "  'formation_energy_peratom': -0.1,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.323,\n",
       "  'atoms': {'lattice_mat': [[4.327784972105196, 0.0, 0.0],\n",
       "    [0.0, 15.209240447172386, -1.534987310833025],\n",
       "    [0.0, 1.9527316954763028, 8.575751158112356]],\n",
       "   'coords': [[2.216774710122942, 11.974787945004122, 0.35860511645161225],\n",
       "    [0.052884710122941346, 12.791802054995875, 5.914659883548387],\n",
       "    [3.2598534859111985, 7.705443005076341, 5.765254792615762],\n",
       "    [3.231816514088801, 15.310063005076326, 4.9977597926157635],\n",
       "    [1.0959634859112004, 1.851906994923659, 2.0430002073842317],\n",
       "    [-0.05288471012294005, 4.370167945004108, 1.1261001164516136],\n",
       "    [1.0679265140888003, 9.45652699492367, 1.2755052073842303],\n",
       "    [2.1110052898770593, 5.187182054995885, 6.682154883548386],\n",
       "    [1.107780409713727, 10.719115952436308, 7.085790348617204],\n",
       "    [3.2199995902862732, 6.442854047563679, -0.04503034861719515],\n",
       "    [1.0335035305518403, 10.09994911268738, 3.6095223591312653],\n",
       "    [3.2716704097137264, 14.047474047563695, -0.8125253486171967],\n",
       "    [1.1303864694481591, 2.4953291126873873, 4.377017359131265],\n",
       "    [1.0561095902862745, 3.114495952436314, 7.853285348617203],\n",
       "    [3.294276469448161, 7.062020887312606, 3.431237640868731],\n",
       "    [-1.13038646944816, 14.666640887312617, 2.6637426408687297]],\n",
       "   'elements': ['I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl'],\n",
       "   'abc': [4.32778, 15.286503, 8.795263],\n",
       "   'angles': [82.9353, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 13.54,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[11.2, 3.8, 8.0, 0.0, -1.1, -0.0],\n",
       "   [3.8, 16.4, 10.5, -0.0, 1.1, 0.0],\n",
       "   [8.0, 10.5, 17.0, 0.0, -1.2, -0.0],\n",
       "   [0.0, -0.0, 0.0, 0.8, -0.0, -1.1],\n",
       "   [-1.1, 1.1, -1.2, -0.0, 5.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, -1.1, -0.0, 7.0]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': 0.0475,\n",
       "  'epsx': 4.1761,\n",
       "  'epsy': 7.6327,\n",
       "  'epsz': 8.1244,\n",
       "  'mepsx': 3.173,\n",
       "  'mepsy': 5.3052,\n",
       "  'mepsz': 5.5803,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '26032',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0402,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85283.xml target='_blank' >JVASP-85283</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.735,\n",
       "  'poisson': 0.35,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85283.zip,https://ndownloader.figshare.com/files/25254014',\n",
       "   'OPT-Bandst,JVASP-85283.zip,https://ndownloader.figshare.com/files/24007091',\n",
       "   'TBMBJ,JVASP-85283.zip,https://ndownloader.figshare.com/files/23704025',\n",
       "   'DFT-SCF,JVASP-85283.zip,https://ndownloader.figshare.com/files/23543993'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 9.91,\n",
       "  'shear_modulus_gv': 4.05,\n",
       "  'mbj_bandgap': 2.455,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-573495',\n",
       "  'search': '-Cl-I'},\n",
       " {'jid': 'JVASP-97866',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'CdSO3',\n",
       "  'formation_energy_peratom': -1.29553,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.467,\n",
       "  'atoms': {'lattice_mat': [[5.620448344959036, 0.0148403795303029, 0.0],\n",
       "    [-1.473066078833095, 8.373730075893734, 0.0],\n",
       "    [0.0, 0.0, 12.609381246000204]],\n",
       "   'coords': [[2.505395231491547, 7.395269173333901, 5.297535743500223],\n",
       "    [-0.20160245903963886, 5.396357315659895, 3.2300285445702106],\n",
       "    [0.905449768508453, 5.1801658266661, 11.602225743500233],\n",
       "    [4.348982459039634, 2.9922126843401022, 9.379351455429793],\n",
       "    [3.6124474590396334, 7.179077684340106, 9.534718544570206],\n",
       "    [1.6419847685084537, 0.9933008266660965, 7.311844256499767],\n",
       "    [3.2419302314915464, 3.2084041733339044, 1.0071542564997744],\n",
       "    [0.5349325409603604, 1.2094923156598996, 3.0746614554297933],\n",
       "    [4.70919444033309, 2.1771197673346725, 5.992680633199115],\n",
       "    [3.97265944033309, 6.363984767334671, 0.31200936680088237],\n",
       "    [0.17472055966691136, 2.024585232665327, 12.297370633199122],\n",
       "    [-0.5618144403330891, 6.21145023266533, 6.616699366800877],\n",
       "    [2.5549342377110658, 0.2728678442049826, 10.448750891851232],\n",
       "    [1.5924457622889279, 8.115702155795017, 2.1606291081487603],\n",
       "    [2.3289807622889285, 3.928837155795015, 4.144060891851246],\n",
       "    [1.8183992377110656, 4.459732844204983, 8.465319108148769],\n",
       "    [4.506461798712354, 6.200834885345684, 5.166900006804956],\n",
       "    [2.7908021937463783, 8.254678234401842, 3.1615809740842113],\n",
       "    [0.6239650895838965, 7.217224728409871, 6.629776116055443],\n",
       "    [-0.35908179871235174, 2.1877351146543185, 7.442479993195044],\n",
       "    [4.641680432430268, 2.86200550969427, 11.624300117818583],\n",
       "    [-0.494300432430267, 5.5265644903057325, 0.9850798821814144],\n",
       "    [2.980656664793801, 4.938897303813441, 9.404353506711475],\n",
       "    [3.527337193746378, 4.06781323440184, 3.14310902591579],\n",
       "    [1.5974625784576235, 7.218761865878915, 10.7507204385399],\n",
       "    [2.5499174215423785, 1.1698081341210806, 1.8586595614600956],\n",
       "    [0.6200428062536195, 4.3207567655981585, 9.466270974084212],\n",
       "    [3.7171916647938015, 0.7520323038134388, 9.509716493288524],\n",
       "    [-1.0956167987123513, 6.374600114654315, 11.471590006804956],\n",
       "    [1.8133824215423777, 5.356673134121086, 4.446030438539906],\n",
       "    [1.3565778062536196, 0.13389176559815866, 9.447799025915788],\n",
       "    [1.3605000895838955, 3.030359728409877, 12.284293883944557],\n",
       "    [2.3339975784576223, 3.0318968658789203, 8.1633495614601],\n",
       "    [1.1667233352062012, 3.4496726961865596, 3.2050264932885306],\n",
       "    [3.523414910416105, 1.1713452715901258, 5.979603883944558],\n",
       "    [3.9051454324302677, 7.048870509694267, 7.2897698821814165],\n",
       "    [0.43018833520620114, 7.63653769618656, 3.0996635067114706],\n",
       "    [5.242996798712355, 2.0139698853456824, 1.1377899931950435],\n",
       "    [2.7868799104161037, 5.35821027159013, 0.32508611605543974],\n",
       "    [0.24223456756973363, 1.3396994903057293, 5.319610117818587]],\n",
       "   'elements': ['Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.62047, 8.502311, 12.60938],\n",
       "   'angles': [90.0, 90.0, 99.8259],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.21501,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '62641',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.055,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97866.xml target='_blank' >JVASP-97866</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.307,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 40,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-556680',\n",
       "  'search': '-Cd-O-S'},\n",
       " {'jid': 'JVASP-48474',\n",
       "  'spg_number': '164',\n",
       "  'spg_symbol': 'P-3m1',\n",
       "  'formula': 'Li2CoO2F',\n",
       "  'formation_energy_peratom': -2.16668,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.119,\n",
       "  'atoms': {'lattice_mat': [[1.4218865205416622, -2.4627793029618688, -0.0],\n",
       "    [1.4218865205416622, 2.4627793029618688, 0.0],\n",
       "    [0.0, 0.0, 13.907934093889633]],\n",
       "   'coords': [[1.42189, -0.8209283085199841, 4.642218280880406],\n",
       "    [1.42189, 0.8209283085199841, 9.265711719119592],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 6.953965],\n",
       "    [1.42189, -0.8209283085199841, 11.592391859989021],\n",
       "    [1.42189, 0.8209283085199841, 2.3155381400109816],\n",
       "    [1.42189, -0.8209283085199841, 1.2971735743145003],\n",
       "    [1.42189, 0.8209283085199841, 12.610756425685501],\n",
       "    [0.0, 0.0, 3.3344227368648243],\n",
       "    [0.0, 0.0, 10.573507263135175],\n",
       "    [1.42189, -0.8209283085199841, 8.113311997009735],\n",
       "    [1.42189, 0.8209283085199841, 5.794618002990266]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Co',\n",
       "    'Co',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [2.843775, 2.843775, 13.90793],\n",
       "   'angles': [90.0, 90.0, 119.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 5.84,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [5.66, 5.66, 1487.08],\n",
       "   'n': [1.86, 1.86, 196.07]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.24002,\n",
       "  'epsx': 8.0415,\n",
       "  'epsy': 8.0415,\n",
       "  'epsz': 4.9054,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -388.49333333333334,\n",
       "  'p-Seebeck': 439.65333333333336,\n",
       "  'n-powerfact': 1290.0266666666666,\n",
       "  'p-powerfact': 460.5533333333333,\n",
       "  'ncond': 7264.79,\n",
       "  'pcond': 2303.2533333333336,\n",
       "  'nkappa': 83520288660000.0,\n",
       "  'pkappa': 28759413550000.0,\n",
       "  'ehull': 0.0281,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48474.xml target='_blank' >JVASP-48474</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '164',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 4.221,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48474.zip,https://ndownloader.figshare.com/files/24827771',\n",
       "   'OPT-Bandst,JVASP-48474.zip,https://ndownloader.figshare.com/files/23944046',\n",
       "   'TBMBJ,JVASP-48474.zip,https://ndownloader.figshare.com/files/23668748',\n",
       "   'DFT-SCF,JVASP-48474.zip,https://ndownloader.figshare.com/files/23419571'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-764063',\n",
       "  'search': '-Co-F-Li-O'},\n",
       " {'jid': 'JVASP-64336',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ScSe',\n",
       "  'formation_energy_peratom': 0.30529,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.057623662441775, 5.057623662441775],\n",
       "    [5.057623662441775, 0.0, 5.057623662441775],\n",
       "    [5.057623662441775, 5.057623662441775, -0.0]],\n",
       "   'coords': [[6.328175039718461, 3.7870649602815747, 3.7870649602815747],\n",
       "    [6.328175039718461, 6.328175039718461, 6.328175039718461],\n",
       "    [3.7870649602815747, 6.328175039718461, 3.7870649602815747],\n",
       "    [3.7870649602815747, 3.7870649602815747, 6.328175039718461],\n",
       "    [2.52881, 2.52881, 2.52881],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sc', 'Se'],\n",
       "   'abc': [7.152555, 7.152555, 7.152555],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.36445,\n",
       "  'epsx': 129.3983,\n",
       "  'epsy': 129.3983,\n",
       "  'epsz': 129.3983,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.3559999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0359,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64336.xml target='_blank' >JVASP-64336</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.321,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64336.zip,https://ndownloader.figshare.com/files/24861878',\n",
       "   'OPT-Bandst,JVASP-64336.zip,https://ndownloader.figshare.com/files/23978177',\n",
       "   'TBMBJ,JVASP-64336.zip,https://ndownloader.figshare.com/files/23686361',\n",
       "   'DFT-SCF,JVASP-64336.zip,https://ndownloader.figshare.com/files/23473382'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-3ae6e6d271edde23',\n",
       "  'search': '-Ba-Sc-Se'},\n",
       " {'jid': 'JVASP-64917',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Be2FeW',\n",
       "  'formation_energy_peratom': -0.20004,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.429,\n",
       "  'atoms': {'lattice_mat': [[-1.968181375997621,\n",
       "     1.968181375997621,\n",
       "     2.784262938267386],\n",
       "    [1.968181375997621, -1.968181375997621, 2.784262938267386],\n",
       "    [1.968181375997621, 1.968181375997621, -2.784262938267386]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.96818, 0.0, 1.39213],\n",
       "    [0.0, 0.0, 2.78426],\n",
       "    [1.1102230246251565e-16, 1.9681799999999998, 1.39213]],\n",
       "   'elements': ['Be', 'Be', 'Fe', 'W'],\n",
       "   'abc': [3.936949, 3.936949, 3.936949],\n",
       "   'angles': [120.0099, 120.0099, 89.9829],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 13.53,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[265.1, 194.4, 194.4, -0.0, -0.0, -0.0],\n",
       "   [194.4, 265.1, 194.4, -0.0, 0.0, -0.0],\n",
       "   [194.4, 194.4, 265.1, -0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 108.6, -0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, -0.0, 108.6, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 0.0, 108.6]],\n",
       "  'effective_masses_300K': {'p': [1.32, 1.32, 1.32], 'n': [1.2, 1.2, 1.2]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -5.05177,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 39.2986,\n",
       "  'mepsy': 39.2986,\n",
       "  'mepsz': 39.2977,\n",
       "  'modes': [-0.08,\n",
       "   -0.08,\n",
       "   -0.08,\n",
       "   88.24,\n",
       "   187.59,\n",
       "   227.9,\n",
       "   239.72,\n",
       "   315.86,\n",
       "   385.99,\n",
       "   402.24,\n",
       "   436.38,\n",
       "   462.01,\n",
       "   469.85,\n",
       "   473.04],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 1.2,\n",
       "  'avg_hole_mass': 1.32,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -388.1366666666667,\n",
       "  'p-Seebeck': 409.53,\n",
       "  'n-powerfact': 1327.9566666666667,\n",
       "  'p-powerfact': 3124.73,\n",
       "  'ncond': 8814.846666666666,\n",
       "  'pcond': 18631.07,\n",
       "  'nkappa': 91446835333333.31,\n",
       "  'pkappa': 205967056666666.62,\n",
       "  'ehull': 0.1409,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64917.xml target='_blank' >JVASP-64917</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.919,\n",
       "  'poisson': 0.36,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64917.zip,https://ndownloader.figshare.com/files/23078828',\n",
       "   'OPT-Bandst,JVASP-64917.zip,https://ndownloader.figshare.com/files/23975660',\n",
       "   'TBMBJ,JVASP-64917.zip,https://ndownloader.figshare.com/files/23686820',\n",
       "   'DFT-SCF,JVASP-64917.zip,https://ndownloader.figshare.com/files/23489279'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 217.97,\n",
       "  'shear_modulus_gv': 79.3,\n",
       "  'mbj_bandgap': 0.467,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-518df3c886cc21e0',\n",
       "  'search': '-Be-Fe-W'},\n",
       " {'jid': 'JVASP-85669',\n",
       "  'spg_number': '19',\n",
       "  'spg_symbol': 'P2_12_12_1',\n",
       "  'formula': 'H3N',\n",
       "  'formation_energy_peratom': -0.28519,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.515,\n",
       "  'atoms': {'lattice_mat': [[3.437564980443025, 0.0, 0.0],\n",
       "    [0.0, 5.912973768164052, 0.0],\n",
       "    [0.0, 0.0, 5.733465678193192]],\n",
       "   'coords': [[2.148019018749428, 4.181252163810844, 1.5473560537020068],\n",
       "    [3.0083209812505722, 1.731717836189161, 4.414091053702006],\n",
       "    [0.4292390187494287, 4.688202836189156, 4.186113946297993],\n",
       "    [1.2895409812505703, 1.2247671638108395, 1.3193789462979968],\n",
       "    [0.06400697513276998, 4.99351356886209, 1.0641429790014478],\n",
       "    [1.6547730248672305, 0.9194564311379066, 3.9308779790014485],\n",
       "    [1.7827869751327694, 3.875941431137909, 4.669327020998551],\n",
       "    [3.3735530248672307, 2.037028568862095, 1.802592020998552],\n",
       "    [2.6510379753485624, 5.531529565152796, 2.3635543105328027],\n",
       "    [2.5053020246514377, 0.3814404348472078, 5.2302893105328065],\n",
       "    [0.9322579753485601, 3.337925434847204, 3.3699156894671933],\n",
       "    [0.7865220246514392, 2.575044565152789, 0.5031806894671962],\n",
       "    [2.5478426302852526, 5.1214346644907405, 1.4228908323174252],\n",
       "    [2.6084973697147475, 0.7915353355092559, 4.289625832317426],\n",
       "    [0.8290626302852494, 3.7480203355092594, 4.310579167682573],\n",
       "    [0.8897173697147509, 2.164949664490746, 1.4438441676825768]],\n",
       "   'elements': ['H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N'],\n",
       "   'abc': [3.43756, 5.91297, 5.73347],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[17.8, 6.2, 11.3, -0.0, 0.0, -0.0],\n",
       "   [6.2, 21.7, 6.8, -0.0, -0.0, -0.0],\n",
       "   [11.3, 6.8, 20.5, 0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 4.8, -0.0, 0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, 7.0, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 0.0, 8.7]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.56671,\n",
       "  'epsx': 2.4514,\n",
       "  'epsy': 2.4806,\n",
       "  'epsz': 2.4559,\n",
       "  'mepsx': 1.9785,\n",
       "  'mepsy': 2.0041,\n",
       "  'mepsz': 1.9874,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '83234',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0052,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85669.xml target='_blank' >JVASP-85669</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '19',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 0.971,\n",
       "  'poisson': 0.28,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85669.zip,https://ndownloader.figshare.com/files/25255727',\n",
       "   'OPT-Bandst,JVASP-85669.zip,https://ndownloader.figshare.com/files/24009149',\n",
       "   'TBMBJ,JVASP-85669.zip,https://ndownloader.figshare.com/files/23704217',\n",
       "   'DFT-SCF,JVASP-85669.zip,https://ndownloader.figshare.com/files/23547197'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 12.07,\n",
       "  'shear_modulus_gv': 6.48,\n",
       "  'mbj_bandgap': 6.942,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-643432',\n",
       "  'search': '-H-N'},\n",
       " {'jid': 'JVASP-87109',\n",
       "  'spg_number': '167',\n",
       "  'spg_symbol': 'R-3c',\n",
       "  'formula': 'K3CO3F',\n",
       "  'formation_energy_peratom': -2.16085,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.33,\n",
       "  'atoms': {'lattice_mat': [[6.227805384482726,\n",
       "     -0.0506004720534197,\n",
       "     2.8825107227753533],\n",
       "    [1.8217984801203333, 5.955600582531407, 2.8825107186987315],\n",
       "    [-0.0689778386296496, -0.0506004781665268, 6.862191850961495]],\n",
       "   'coords': [[3.0014484265196915, 4.828676196518372, 7.75578144380048],\n",
       "    [6.322618896331511, 4.003523803485686, 6.039312500006292],\n",
       "    [4.642035177148798, 1.4129999999959422, 8.302523556193231],\n",
       "    [4.9791815734803055, 1.0257238034816276, 4.87142855619952],\n",
       "    [1.6580111036684893, 1.8508761965143148, 6.5878974999937085],\n",
       "    [3.338594822851202, 4.441400000004057, 4.324686443806769],\n",
       "    [5.9854725, 4.3908, 9.4704075],\n",
       "    [1.9951575, 1.4635999999999998, 3.1568025],\n",
       "    [2.3267466684225924, 2.5169170773197234, 2.4588795360191904],\n",
       "    [2.7678466505001715, 0.41028292267252753, 3.1568024999936037],\n",
       "    [0.8908791810772367, 1.46360000000775, 3.854725463987207],\n",
       "    [5.653883331577409, 3.3374829226802776, 10.16833046398081],\n",
       "    [7.089750818922762, 4.39079999999225, 8.772484536012792],\n",
       "    [5.212783349499828, 5.444117077327473, 9.470407500006399],\n",
       "    [3.990315, 2.9271999999999996, 6.313605],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'C',\n",
       "    'C',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [6.862728, 6.862725, 6.862723],\n",
       "   'angles': [65.7371, 65.7371, 65.7371],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[64.2, 23.3, 25.3, -0.0, -1.8, 0.0],\n",
       "   [23.3, 64.2, 25.3, -0.0, 1.8, 0.0],\n",
       "   [25.3, 25.3, 50.3, 0.0, 0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 20.5, -0.0, -1.8],\n",
       "   [-1.8, 1.8, 0.0, -0.0, 15.4, 0.0],\n",
       "   [0.0, -0.0, 0.0, -1.8, 0.0, 15.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.8805,\n",
       "  'epsx': 2.4874,\n",
       "  'epsy': 2.5252,\n",
       "  'epsz': 2.3644,\n",
       "  'mepsx': 2.0447,\n",
       "  'mepsy': 2.0679,\n",
       "  'mepsz': 1.969,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '66028',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0032,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87109.xml target='_blank' >JVASP-87109</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '167',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 2.537,\n",
       "  'poisson': 0.3,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-87109.zip,https://ndownloader.figshare.com/files/25257944',\n",
       "   'OPT-Bandst,JVASP-87109.zip,https://ndownloader.figshare.com/files/24011861',\n",
       "   'TBMBJ,JVASP-87109.zip,https://ndownloader.figshare.com/files/23704949',\n",
       "   'DFT-SCF,JVASP-87109.zip,https://ndownloader.figshare.com/files/23568995'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 36.28,\n",
       "  'shear_modulus_gv': 17.25,\n",
       "  'mbj_bandgap': 7.167,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8773',\n",
       "  'search': '-C-F-K-O'},\n",
       " {'jid': 'JVASP-63973',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4PPb',\n",
       "  'formation_energy_peratom': 0.22429,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.891763375253466, 4.891763375253466],\n",
       "    [4.891763375253466, 0.0, 4.891763375253466],\n",
       "    [4.891763375253466, 4.891763375253466, -0.0]],\n",
       "   'coords': [[6.1068731271189085, 3.676641981121064, 3.676641981121064],\n",
       "    [6.1068731271189085, 6.1068731271189085, 6.1068731271189085],\n",
       "    [3.676641981121064, 6.1068731271189085, 3.676641981121064],\n",
       "    [3.676641981121064, 3.676641981121064, 6.1068731271189085],\n",
       "    [2.44588, 2.44588, 2.44588],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'P', 'Pb'],\n",
       "   'abc': [6.917993, 6.917993, 6.917993],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.27446,\n",
       "  'epsx': 131.5748,\n",
       "  'epsy': 131.5748,\n",
       "  'epsz': 131.5748,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9895,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63973.xml target='_blank' >JVASP-63973</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.586,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63973.zip,https://ndownloader.figshare.com/files/24865502',\n",
       "   'OPT-Bandst,JVASP-63973.zip,https://ndownloader.figshare.com/files/23976524',\n",
       "   'DFT-SCF,JVASP-63973.zip,https://ndownloader.figshare.com/files/23471753'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-5b65fe5e75a86171',\n",
       "  'search': '-Ba-P-Pb'},\n",
       " {'jid': 'JVASP-97344',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'FeSO4',\n",
       "  'formation_energy_peratom': -1.28488,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.8166458682114435, -0.0, 0.0],\n",
       "    [-0.0, 6.6065619471615005, 0.0],\n",
       "    [0.0, 0.0, 8.808714723658026]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 3.30328, 0.0],\n",
       "    [2.408325, 3.30328, 4.404355],\n",
       "    [2.408325, 0.0, 4.404355],\n",
       "    [4.703289642274616, 4.9549199999999995, 5.967770418493158],\n",
       "    [2.2949646422746195, 1.65164, 7.245294581506841],\n",
       "    [0.1133603577253813, 1.65164, 2.84093958150684],\n",
       "    [2.5216853577253833, 4.9549199999999995, 1.5634154184931597],\n",
       "    [1.6394665555139136, 2.8853742051576052, 7.72046101452872],\n",
       "    [4.047791555513915, 3.7211857948423916, 5.49260398547128],\n",
       "    [3.1771834444860847, 6.188654205157609, 1.0882489854712767],\n",
       "    [0.7688584444860853, 0.4179057948423935, 3.316106014528724],\n",
       "    [1.0926789463304647, 4.9549199999999995, 1.1134459770656024],\n",
       "    [1.6394665555139136, 0.4179057948423935, 7.72046101452872],\n",
       "    [4.047791555513915, 6.188654205157609, 5.49260398547128],\n",
       "    [4.608327345212757, 4.9549199999999995, 7.480200475867427],\n",
       "    [2.2000023452127557, 1.65164, 5.732864524132572],\n",
       "    [0.2083226547872434, 1.65164, 1.328509524132574],\n",
       "    [2.616647654787243, 4.9549199999999995, 3.0758454758674247],\n",
       "    [1.3156460536695347, 4.9549199999999995, 5.5178009770656],\n",
       "    [3.723971053669537, 1.65164, 7.695264022934399],\n",
       "    [3.501003946330463, 1.65164, 3.2909090229343976],\n",
       "    [0.7688584444860853, 2.8853742051576052, 3.316106014528724],\n",
       "    [3.1771834444860847, 3.7211857948423916, 1.0882489854712767]],\n",
       "   'elements': ['Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.81665, 6.60656, 8.80871],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.6023,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 15.427999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '240947,167412,167413',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0012,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97344.xml target='_blank' >JVASP-97344</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.6,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19254',\n",
       "  'search': '-Fe-O-S'},\n",
       " {'jid': 'JVASP-107786',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'MgMnF6',\n",
       "  'formation_energy_peratom': -2.95301,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.157,\n",
       "  'atoms': {'lattice_mat': [[4.403427311463037,\n",
       "     0.0886973304049969,\n",
       "     2.87402116371432],\n",
       "    [1.601403773915905, 4.102870291754767, 2.874021272565916],\n",
       "    [0.127067573304416, 0.0886971643908393, 5.256807339519043]],\n",
       "   'coords': [[3.06595, 2.1401350000000003, 5.502425],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.23747093451428, 3.751494578409456, 5.62343736250721],\n",
       "    [4.401478780123859, 1.1025704000555294, 6.562338720770553],\n",
       "    [3.971426024971381, 1.5959783131296188, 3.809025308414341],\n",
       "    [1.730421219876141, 3.17769959994447, 4.442511279229446],\n",
       "    [1.8944290654857212, 0.5287754215905451, 5.381412637492791],\n",
       "    [2.1604739750286193, 2.684291686870382, 7.19582469158566]],\n",
       "   'elements': ['Mg', 'Mn', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [5.259093, 5.259089, 5.259094],\n",
       "   'angles': [55.4751, 55.4751, 55.4752],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 18.77,\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.36845,\n",
       "  'epsx': 3.3471,\n",
       "  'epsy': 3.3399,\n",
       "  'epsz': 3.3787,\n",
       "  'mepsx': 2.7547,\n",
       "  'mepsy': 2.75,\n",
       "  'mepsz': 2.7753,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.911,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107786.xml target='_blank' >JVASP-107786</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.486,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 2.198,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1543154',\n",
       "  'search': '-F-Mg-Mn'},\n",
       " {'jid': 'JVASP-91526',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'MnTe',\n",
       "  'formation_energy_peratom': 0.05856,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, -4.062467770647143, 3e-16],\n",
       "    [-8.12174460012024, 0.0, 0.0],\n",
       "    [0.0, -1e-16, -5.747937356475385]],\n",
       "   'coords': [[-3.0455343789810607, -3.0468525, -1.4374522797012566],\n",
       "    [-7.106404378981058, -3.0468525, -1.436517720298743],\n",
       "    [-5.076205621018944, -1.0156175, -4.310487720298747],\n",
       "    [-1.0153356210189408, -1.0156175, -4.311422279701253],\n",
       "    [-3.0457584320746456, -3.0468525, -4.311201358392005],\n",
       "    [-7.106628432074647, -3.0468525, -4.310708641607995],\n",
       "    [-5.075981567925354, -1.0156175, -1.4367386416079926],\n",
       "    [-1.0151115679253546, -1.0156175, -1.4372313583920067]],\n",
       "   'elements': ['Mn', 'Mn', 'Mn', 'Mn', 'Te', 'Te', 'Te', 'Te'],\n",
       "   'abc': [4.06247, 8.12174, 5.74794],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[82.5, 17.0, 36.1, -0.0, -0.0, -0.0],\n",
       "   [17.0, 107.5, 17.0, -0.0, -0.0, -0.0],\n",
       "   [36.1, 17.0, 83.8, 0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 23.4, -0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 23.5, 0.0],\n",
       "   [-0.0, -0.0, -0.0, -0.0, 0.0, 41.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -3.36866,\n",
       "  'epsx': 240.4405,\n",
       "  'epsy': 247.0949,\n",
       "  'epsz': 356.2672,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 16.5,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1995,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91526.xml target='_blank' >JVASP-91526</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.393,\n",
       "  'poisson': 0.23,\n",
       "  'raw_files': [],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 46.0,\n",
       "  'shear_modulus_gv': 31.24,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079443',\n",
       "  'search': '-Mn-Te'},\n",
       " {'jid': 'JVASP-64614',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CoSe',\n",
       "  'formation_energy_peratom': 0.57627,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.83465784941941, 4.83465784941941],\n",
       "    [4.83465784941941, -0.0, 4.83465784941941],\n",
       "    [4.83465784941941, 4.83465784941941, 0.0]],\n",
       "   'coords': [[6.044387519850044, 3.624937314809876, 3.624937314809876],\n",
       "    [6.044387519850044, 6.044387519850044, 6.044387519850044],\n",
       "    [3.624937314809876, 6.044387519850044, 3.624937314809876],\n",
       "    [3.624937314809876, 3.624937314809876, 6.044387519850044],\n",
       "    [2.41733, 2.41733, 2.41733],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Co', 'Se'],\n",
       "   'abc': [6.837242, 6.837242, 6.837242],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.24452,\n",
       "  'epsx': 121.5961,\n",
       "  'epsy': 121.5961,\n",
       "  'epsz': 121.5961,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.3088,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64614.xml target='_blank' >JVASP-64614</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.049,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64614.zip,https://ndownloader.figshare.com/files/24862769',\n",
       "   'OPT-Bandst,JVASP-64614.zip,https://ndownloader.figshare.com/files/23974424',\n",
       "   'DFT-SCF,JVASP-64614.zip,https://ndownloader.figshare.com/files/23474231'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-a9050572f1e2d058',\n",
       "  'search': '-Ba-Co-Se'},\n",
       " {'jid': 'JVASP-22560',\n",
       "  'spg_number': '71',\n",
       "  'spg_symbol': 'Immm',\n",
       "  'formula': 'K2PdO2',\n",
       "  'formation_energy_peratom': -1.24162,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.464,\n",
       "  'atoms': {'lattice_mat': [[3.031451870454102,\n",
       "     -1.9879e-10,\n",
       "     0.9026683147111788],\n",
       "    [1.0292094498258164, 4.938350868906501, 2.085213397152893],\n",
       "    [0.0247881836382188, 0.0119255011698895, 5.458382439628151]],\n",
       "   'coords': [[0.8757934876022571, 1.6019824355560732, 2.6004330703983602],\n",
       "    [3.2096565123977423, 3.348297564443927, 5.845826929601637],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.7629885420485127, 1.1031051130211331, 5.162576275328463],\n",
       "    [2.322461457951487, 3.8471748869788667, 3.2836837246715387]],\n",
       "   'elements': ['K', 'K', 'Pd', 'O', 'O'],\n",
       "   'abc': [3.162989, 5.45845, 5.458449],\n",
       "   'angles': [67.366, 73.158, 73.158],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 31.39,\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[191.7, 38.5, 32.6, 0.0, 0.0, 0.0],\n",
       "   [38.5, 120.8, 25.9, 0.0, -0.0, 0.0],\n",
       "   [32.6, 25.9, 90.3, 0.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, 0.0, 34.6, -0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, -0.0, 3.2, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 0.0, 21.4]],\n",
       "  'effective_masses_300K': {'p': [29.95, 186.48, 332.23],\n",
       "   'n': [9.74, 40.19, 71.08]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -2.47497,\n",
       "  'epsx': 5.7228,\n",
       "  'epsy': 4.5302,\n",
       "  'epsz': 4.3792,\n",
       "  'mepsx': 4.8761,\n",
       "  'mepsy': 3.8131,\n",
       "  'mepsz': 3.5987,\n",
       "  'modes': [-0.13,\n",
       "   -0.06,\n",
       "   0.02,\n",
       "   40.37,\n",
       "   52.25,\n",
       "   70.37,\n",
       "   91.95,\n",
       "   101.39,\n",
       "   110.52,\n",
       "   112.86,\n",
       "   116.8,\n",
       "   125.44,\n",
       "   127.19,\n",
       "   130.25,\n",
       "   141.13,\n",
       "   157.2,\n",
       "   159.67,\n",
       "   182.47,\n",
       "   199.33,\n",
       "   221.76,\n",
       "   258.01,\n",
       "   284.1,\n",
       "   443.67,\n",
       "   444.14,\n",
       "   456.31,\n",
       "   456.48,\n",
       "   491.01,\n",
       "   491.8,\n",
       "   503.84,\n",
       "   515.73],\n",
       "  'magmom_outcar': 'na',\n",
       "  'max_efg': 58.741,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '6158',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 11.19189863,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 5.69377061,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 5.49812802,\n",
       "  'max_ir_mode': 488.78,\n",
       "  'min_ir_mode': -1.08,\n",
       "  'n-Seebeck': -409.4833333333333,\n",
       "  'p-Seebeck': 390.4066666666667,\n",
       "  'n-powerfact': 1102.4033333333334,\n",
       "  'p-powerfact': 3386.93,\n",
       "  'ncond': 7169.836666666666,\n",
       "  'pcond': 16151.896666666667,\n",
       "  'nkappa': 82249138333333.36,\n",
       "  'pkappa': 148244326666666.72,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Pd',\n",
       "    'a',\n",
       "    '-1.937',\n",
       "    '14.72',\n",
       "    '4.602',\n",
       "    '14.72',\n",
       "    '17.957',\n",
       "    '-49.433',\n",
       "    '4.602',\n",
       "    '-49.433',\n",
       "    '-16.02'],\n",
       "   ['K',\n",
       "    'j',\n",
       "    '13.219',\n",
       "    '1.134',\n",
       "    '6.604',\n",
       "    '1.134',\n",
       "    '-6.232',\n",
       "    '-3.807',\n",
       "    '6.604',\n",
       "    '-3.807',\n",
       "    '-6.987'],\n",
       "   ['O',\n",
       "    'h',\n",
       "    '58.741',\n",
       "    '14.168',\n",
       "    '32.756',\n",
       "    '14.168',\n",
       "    '-17.237',\n",
       "    '-47.58',\n",
       "    '32.756',\n",
       "    '-47.58',\n",
       "    '-41.505']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22560.xml target='_blank' >JVASP-22560</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 847.99,\n",
       "  'spg': '71',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.411,\n",
       "  'poisson': 0.34,\n",
       "  'raw_files': ['FD-ELAST,JVASP-22560.zip,https://ndownloader.figshare.com/files/23038217',\n",
       "   'DFPT,JVASP-22560.zip,https://ndownloader.figshare.com/files/22948640',\n",
       "   'OPT-LOPTICS,JVASP-22560.zip,https://ndownloader.figshare.com/files/24279341',\n",
       "   'OPT-Bandst,JVASP-22560.zip,https://ndownloader.figshare.com/files/23837015',\n",
       "   'TBMBJ,JVASP-22560.zip,https://ndownloader.figshare.com/files/23620427',\n",
       "   'DFT-SCF,JVASP-22560.zip,https://ndownloader.figshare.com/files/23286185'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 66.31,\n",
       "  'shear_modulus_gv': 32.23,\n",
       "  'mbj_bandgap': 1.567,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-540584',\n",
       "  'search': '-K-O-Pd'},\n",
       " {'jid': 'JVASP-97636',\n",
       "  'spg_number': '4',\n",
       "  'spg_symbol': 'P2_1',\n",
       "  'formula': 'CaB3H5O8',\n",
       "  'formation_energy_peratom': -2.04247,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.804,\n",
       "  'atoms': {'lattice_mat': [[6.072599402107012, -0.0364509902650506, 0.0],\n",
       "    [-3.042612922923655, 8.236270849748193, 0.0],\n",
       "    [0.0, 0.0, 11.147915433852962]],\n",
       "   'coords': [[1.230074574746055, 0.9681871889055911, 7.867756306045438],\n",
       "    [3.3168658337619767, 3.1539987808195655, 3.223558728305154],\n",
       "    [-0.28687583376193415, 5.0458212191804375, 8.797518728305155],\n",
       "    [1.7999154252539418, 7.23163281109441, 2.293796306045439],\n",
       "    [1.676115178279698, 0.6809745859506393, 3.2314626395163715],\n",
       "    [0.12644264589025547, 8.005815192880704, 5.013990103594648],\n",
       "    [-1.3829140456015563, 6.4716264910888555, 3.6972867735433317],\n",
       "    [2.903547354109747, 0.19400480711929444, 10.587950103594657],\n",
       "    [1.4046004299036443, 4.330874133021953, 6.144908005931713],\n",
       "    [1.353874821720302, 7.5188454140493555, 8.80542263951637],\n",
       "    [2.9087505996102845, 5.860317848369405, 7.467252613586605],\n",
       "    [4.412904045601558, 1.7281935089111407, 9.271246773543327],\n",
       "    [2.848894501244404, 3.450715439222553, 8.011433670521333],\n",
       "    [0.18109549875559702, 4.749104560777449, 2.437473670521327],\n",
       "    [0.1212394003897137, 2.3395021516305987, 1.8932926135866166],\n",
       "    [1.6253895700963554, 3.868945866978049, 0.5709480059317106],\n",
       "    [1.7455606500043648, 6.733613024323816, 5.281074512150668],\n",
       "    [3.289850159053576, 2.6477600559900147, 0.24816500928576493],\n",
       "    [2.025511757054431, 5.299502170773602, 10.304283800351559],\n",
       "    [1.0044782429455676, 2.9003178292263914, 4.730323800351559],\n",
       "    [5.811848929358249, 0.3133733911935493, 5.292693490460929],\n",
       "    [-0.9188875282343575, 7.727468697587335, 1.2283607047228435],\n",
       "    [3.7177619922013685, 2.4954201422249884, 5.965159011153068],\n",
       "    [-1.197416022041208, 3.6986190549608358, 5.8799749971181505],\n",
       "    [-0.6877719922013612, 5.704399857775009, 0.39119901115307376],\n",
       "    [3.506631514938826, 6.3564439576445855, 0.0018014778476043807],\n",
       "    [1.2844293499956336, 1.4662069756761875, 10.855034512150665],\n",
       "    [3.19965535621243, 5.461044686566484, 4.700130782973143],\n",
       "    [-1.6901018182328733, 6.879445684666869, 6.446890920422872],\n",
       "    [-0.1696653562124367, 2.7387753134335213, 10.274090782973143],\n",
       "    [-0.2598601590535751, 5.5520599440099785, 5.822125009285851],\n",
       "    [4.2274060220412055, 4.501200945039168, 0.3060149971181537],\n",
       "    [3.948877528234357, 0.4723513024126622, 6.802320704722851],\n",
       "    [-2.7818589293582536, 7.88644660880645, 10.866653490460932],\n",
       "    [4.720091818232869, 1.3203743153331333, 0.8729309204228644],\n",
       "    [-0.4766415149388248, 1.8433760423554089, 5.5757614778476015],\n",
       "    [-1.3643426522916393, 5.281052198877991, 10.967026736636832],\n",
       "    [-0.25826856478436955, 5.965176188733099, 2.88317219486084],\n",
       "    [1.6696585390506342, 3.3774113420349714, 7.275080229471764],\n",
       "    [1.4971929612443515, 7.519498362697998, 4.711999402129186],\n",
       "    [2.3608566694688786, 5.448908950111337, 6.1661877788262816],\n",
       "    [1.4631651018732061, 4.50780831248326, 10.409091789683503],\n",
       "    [3.9006477828400743, 1.2928268037921287, 10.571025352205341],\n",
       "    [1.791558492644555, 6.320807649037208, 8.317510721684963],\n",
       "    [0.17179102231385174, 7.438832393442545, 9.518976689526022],\n",
       "    [-2.111559886628445, 6.893121401698281, 7.355971522915857],\n",
       "    [-0.05940605622922099, 7.774837467358837, 0.7641318113072555],\n",
       "    [3.514872338548672, 4.639187361230509, 8.144214888216949],\n",
       "    [1.2384315073554426, 1.8790123509627978, 2.7435507216849575],\n",
       "    [1.3603314609493669, 4.822408657965035, 1.7011202294717567],\n",
       "    [5.1415498866284395, 1.3066985983017203, 1.7820115229158588],\n",
       "    [-0.5851988513367838, 2.7398559259707307, 9.364170956552659],\n",
       "    [4.394332652291637, 2.9187678011220104, 5.393066736636827],\n",
       "    [-1.9548400579430065, 7.696522277709466, 2.970790702110514],\n",
       "    [3.0893960562292206, 0.4249825326411653, 6.338091811307253],\n",
       "    [0.21730549828043758, 1.1327972066511418, 5.687788311586806],\n",
       "    [2.8126845017195627, 7.067022793348857, 0.11382831158680148],\n",
       "    [-0.8706577828400698, 6.906993196207867, 4.997065352205355],\n",
       "    [-0.008225670548409666, 4.769679295788646, 6.394249700754006],\n",
       "    [1.5668248981267923, 3.692011687516738, 4.835131789683505],\n",
       "    [3.0382156705484085, 3.4301407042113508, 0.8202897007540112],\n",
       "    [0.6691333305311138, 2.750911049888665, 0.5922277788262815],\n",
       "    [-0.4848823385486733, 3.56063263876949, 2.5702548882169576],\n",
       "    [3.61518885133678, 5.459964074029278, 3.790210956552663],\n",
       "    [1.5327970387556449, 0.6803216373020075, 10.285959402129183],\n",
       "    [2.8581989776861483, 0.7609876065574462, 3.9450166895260206],\n",
       "    [3.2882585647843747, 2.2346438112668956, 8.457132194860838],\n",
       "    [4.984830057943006, 0.5032977222905375, 8.544750702110523]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.072709, 8.780297, 11.14792],\n",
       "   'angles': [90.0, 90.0, 110.6189],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.57588,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '28426',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97636.xml target='_blank' >JVASP-97636</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '4',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.454,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 68,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-560899',\n",
       "  'search': '-B-Ca-H-O'},\n",
       " {'jid': 'JVASP-98455',\n",
       "  'spg_number': '19',\n",
       "  'spg_symbol': 'P2_12_12_1',\n",
       "  'formula': 'AsPO5',\n",
       "  'formation_energy_peratom': -1.63714,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.236,\n",
       "  'atoms': {'lattice_mat': [[4.598489770872263, 0.0, 0.0],\n",
       "    [0.0, 8.201363489801734, 0.0],\n",
       "    [0.0, 0.0, 8.574803667796596]],\n",
       "   'coords': [[0.5901333356775319, 7.378583724895108, 2.9878238423755366],\n",
       "    [1.709111664322468, 3.2779037248951113, 5.586976157624461],\n",
       "    [4.008356664322469, 4.923456275104891, 7.275223842375539],\n",
       "    [2.889378335677531, 0.8227762751048897, 1.2995761576244604],\n",
       "    [0.6481734511092951, 2.321832055719401, 8.295673744701809],\n",
       "    [2.9474184511092965, 5.879527944280592, 4.566526255298191],\n",
       "    [1.6510715488907053, 6.422512055719407, 0.27912625529819235],\n",
       "    [3.9503165488907035, 1.7788479442805958, 4.008273744701807],\n",
       "    [0.35929360202068145, 6.354922776488855, 7.991512635116506],\n",
       "    [2.6585386020206814, 1.8464372235111446, 4.870687364883493],\n",
       "    [1.939951397979319, 2.254242776488854, 0.5832873648834982],\n",
       "    [4.239196397979319, 5.947117223511144, 3.704112635116503],\n",
       "    [2.6739949680473494, 5.3182525574219826, -0.04553843690642423],\n",
       "    [0.3747499680473508, 2.8831074425780194, 4.332938436906421],\n",
       "    [1.3563127526593344, 6.1592900528410235, 1.7919970478980587],\n",
       "    [3.8086645022997723, 7.580544121435029, 1.8380801264900375],\n",
       "    [1.509419502299772, 0.620815878564969, 2.4493198735099613],\n",
       "    [3.0890704977002277, 3.4798641214350323, 6.736719873509958],\n",
       "    [0.7898254977002281, 4.72149587856497, 6.125480126490042],\n",
       "    [2.457890072949431, 4.427192376753777, 4.284057015750891],\n",
       "    [0.1586450729494313, 3.7741676232462202, 0.003342984249105953],\n",
       "    [4.439844927050569, 0.3265123767537786, 4.290742984249105],\n",
       "    [2.1405999270505682, 7.874847623246222, -0.003342984249106811],\n",
       "    [3.2421772473406674, 6.1427499471589755, 6.07939704789806],\n",
       "    [0.9429322473406656, 2.058610052841026, 6.78280295210194],\n",
       "    [3.6555577526593326, 2.042069947158973, 2.4954029521019403],\n",
       "    [1.9244950319526493, 6.983787442578016, 4.2418615630935745],\n",
       "    [4.223740031952651, 1.2175725574219811, 0.045538436906425936]],\n",
       "   'elements': ['As',\n",
       "    'As',\n",
       "    'As',\n",
       "    'As',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [4.59849, 8.20136, 8.5748],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
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       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.93514,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '36649',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98455.xml target='_blank' >JVASP-98455</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '19',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.818,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-14367',\n",
       "  'search': '-As-O-P'},\n",
       " {'jid': 'JVASP-65075',\n",
       "  'spg_number': '123',\n",
       "  'spg_symbol': 'P4/mmm',\n",
       "  'formula': 'LiBe2Cl',\n",
       "  'formation_energy_peratom': 0.48398,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.8692542070182734, 0.0, 0.0],\n",
       "    [0.0, 2.8692542070182734, 0.0],\n",
       "    [0.0, 0.0, 7.25841369335372]],\n",
       "   'coords': [[1.434625, 1.434625, 3.629205],\n",
       "    [0.0, 0.0, 5.456108570481128],\n",
       "    [0.0, 0.0, 1.8023014295188726],\n",
       "    [1.434625, 1.434625, 0.0]],\n",
       "   'elements': ['Li', 'Be', 'Be', 'Cl'],\n",
       "   'abc': [2.86925, 2.86925, 7.25841],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[74.51035767456281,\n",
       "    11.041561472464153,\n",
       "    5.697783239359609,\n",
       "    10.501372449348182,\n",
       "    47.08424127053654,\n",
       "    35.13472763220095],\n",
       "   [60.78245938571905,\n",
       "    68.39345388405215,\n",
       "    14.840543134534315,\n",
       "    2.1299620998571527,\n",
       "    37.73885248282669,\n",
       "    50.66584286883146],\n",
       "   [31.419640944679983,\n",
       "    56.13519209500345,\n",
       "    24.913282205888294,\n",
       "    15.737730631338245,\n",
       "    29.003963529043844,\n",
       "    78.89667020276949],\n",
       "   [22.94281974780428,\n",
       "    45.87065580833014,\n",
       "    55.10950719768695,\n",
       "    25.9299927553487,\n",
       "    3.9778375501160923,\n",
       "    42.60351379036156],\n",
       "   [6.340110632487836,\n",
       "    19.55941401178626,\n",
       "    44.968697138283005,\n",
       "    38.03411778533771,\n",
       "    4.598972734652492,\n",
       "    33.588047344658165],\n",
       "   [2.1477389479746876,\n",
       "    11.279429131978219,\n",
       "    35.788202149374456,\n",
       "    90.08397646147557,\n",
       "    23.58323336908282,\n",
       "    25.03541238773802]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1000,\n",
       "  'optb88vdw_total_energy': -1.00334,\n",
       "  'epsx': 55.4892,\n",
       "  'epsy': 55.4892,\n",
       "  'epsz': 53.7821,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 98.453,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.4761,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'd',\n",
       "    '0.332',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.332',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.663'],\n",
       "   ['Be',\n",
       "    'g',\n",
       "    '-1.066',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-1.066',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '2.132'],\n",
       "   ['Cl',\n",
       "    'c',\n",
       "    '-49.227',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-49.227',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '98.453']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65075.xml target='_blank' >JVASP-65075</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '123',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 1.679,\n",
       "  'poisson': 0.29,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65075.zip,https://ndownloader.figshare.com/files/24890936',\n",
       "   'OPT-Bandst,JVASP-65075.zip,https://ndownloader.figshare.com/files/23976821',\n",
       "   'DFT-SCF,JVASP-65075.zip,https://ndownloader.figshare.com/files/23489897'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 45.89,\n",
       "  'shear_modulus_gv': 14.13,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-3603d107db6eaf35',\n",
       "  'search': '-Be-Cl-Li'},\n",
       " {'jid': 'JVASP-64685',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Be2NiRu',\n",
       "  'formation_energy_peratom': -0.33439,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.9127113061887573,\n",
       "     1.9127113061887573,\n",
       "     2.7049460045813247],\n",
       "    [1.9127113061887573, -1.9127113061887573, 2.7049460045813247],\n",
       "    [1.9127113061887573, 1.9127113061887573, -2.7049460045813247]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 0.0, 2.70495],\n",
       "    [1.91271, 0.0, 1.352475],\n",
       "    [-1.1102230246251565e-16, 1.9127100000000001, 1.352475]],\n",
       "   'elements': ['Be', 'Be', 'Ni', 'Ru'],\n",
       "   'abc': [3.825398, 3.825398, 3.825398],\n",
       "   'angles': [119.9996, 119.9996, 90.0006],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.40051,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0343,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64685.xml target='_blank' >JVASP-64685</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 7.458,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-64685.zip,https://ndownloader.figshare.com/files/23974670',\n",
       "   'DFT-SCF,JVASP-64685.zip,https://ndownloader.figshare.com/files/23488451'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-bd5301d5da8dd297',\n",
       "  'search': '-Be-Ni-Ru'},\n",
       " {'jid': 'JVASP-1396',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'YZn',\n",
       "  'formation_energy_peratom': -0.41173,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.5635565374022247, 0.0, 0.0],\n",
       "    [0.0, 3.5635565374022247, 0.0],\n",
       "    [0.0, 0.0, 3.5635565374022247]],\n",
       "   'coords': [[0.0, 0.0, 0.0], [1.78178, 1.78178, 1.78178]],\n",
       "   'elements': ['Y', 'Zn'],\n",
       "   'abc': [3.56356, 3.56356, 3.56356],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[92.7, 48.5, 48.5, 0.0, 0.0, 0.0],\n",
       "   [48.5, 92.7, 48.5, 0.0, 0.0, 0.0],\n",
       "   [48.5, 48.5, 92.7, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 41.6, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 41.6, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 41.6]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.29828,\n",
       "  'epsx': 76.4044,\n",
       "  'epsy': 76.4044,\n",
       "  'epsz': 76.4044,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.33, 139.1],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 0.0,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '653464,653468,653460,653454,653455',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 7.0,\n",
       "  'p-Seebeck': 6.91,\n",
       "  'n-powerfact': 154.62,\n",
       "  'p-powerfact': 150.47,\n",
       "  'ncond': 3151753.0,\n",
       "  'pcond': 3155314.4,\n",
       "  'nkappa': 4517938200000000.0,\n",
       "  'pkappa': 4536499600000001.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Y',\n",
       "    'a',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['Zn',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.0']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1396.xml target='_blank' >JVASP-1396</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.662,\n",
       "  'poisson': 0.28,\n",
       "  'raw_files': ['FD-ELAST,JVASP-1396.zip,https://ndownloader.figshare.com/files/22975889',\n",
       "   'OPT-LOPTICS,JVASP-1396.zip,https://ndownloader.figshare.com/files/24036932',\n",
       "   'OPT-Bandst,JVASP-1396.zip,https://ndownloader.figshare.com/files/23714066',\n",
       "   'DFT-SCF,JVASP-1396.zip,https://ndownloader.figshare.com/files/23127782'],\n",
       "  'nat': 2,\n",
       "  'bulk_modulus_kv': 63.23,\n",
       "  'shear_modulus_gv': 33.8,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-2516',\n",
       "  'search': '-Y-Zn'},\n",
       " {'jid': 'JVASP-97685',\n",
       "  'spg_number': '230',\n",
       "  'spg_symbol': 'Ia-3d',\n",
       "  'formula': 'Ca3Mn2Si3O12',\n",
       "  'formation_energy_peratom': -2.85815,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.001,\n",
       "  'atoms': {'lattice_mat': [[9.882426991144746,\n",
       "     6.18856e-11,\n",
       "     -3.4939655714510933],\n",
       "    [-4.941213500465357, 8.558432833038328, -3.4939655714510933],\n",
       "    [-0.0, -0.0, 10.481896714353281]],\n",
       "   'coords': [[5.558873063555741, 5.349022858046375, -2.620477309649101],\n",
       "    [1.8529642988569042, 7.488625993247078, 2.620467274704747],\n",
       "    [4.941217020572997, 6.418819504549495, 0.8734819873629692],\n",
       "    [4.9412145205721965, 2.139603135200703, 6.114439099399779],\n",
       "    [4.323569708852904, 5.349022858046375, 4.367452527108098],\n",
       "    [6.794173868845606, 1.0698065742818905, 0.873484522297822],\n",
       "    [0.6176584935654705, 3.209409709482594, -0.8734895572406505],\n",
       "    [-1.8529555488572047, 7.488625993247078, 2.6204685247076225],\n",
       "    [3.700586095806173e-06, 6.418819504549495, -2.620476059643901],\n",
       "    [1.2994096037977812e-06, 2.139603135200703, 2.6204710596482004],\n",
       "    [3.088263903561472, 1.0698065742818905, 0.8734857373576947],\n",
       "    [-0.6176547435672708, 3.209409709482594, 6.114440314459525],\n",
       "    [-2.470604159992701, 4.279216283764485, 3.4939680048102755],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.4706091599942006, 4.279216283764485, 6.987926995188224],\n",
       "    [4.9412133199869, 0.0, 3.4939680048118755],\n",
       "    [4.9412133199869, 0.0, 8.734913497594874],\n",
       "    [0.0, 0.0, 5.240954507217],\n",
       "    [-2.470604159992701, 4.279216283764485, 8.734913497593274],\n",
       "    [2.4706091599942006, 4.279216283764485, 1.7469815024052247],\n",
       "    [1.8529605488587044, 1.0698065742818905, 7.861425531919873],\n",
       "    [2.470610409991701, 6.418819504549495, -0.8734920222982739],\n",
       "    [-0.617653493563971, 5.349022858046375, 0.8734845572392246],\n",
       "    [0.6176597435688407, 5.349022858046375, 4.367453846987028],\n",
       "    [8.029477124724135, 1.0698065742818905, 4.367453777109322],\n",
       "    [5.558871813552372, 3.209409709482594, 2.620468594585228],\n",
       "    [-2.4706029099952, 6.418819504549495, 6.114439029518773],\n",
       "    [4.323568458849604, 3.209409709482594, -0.8734907723005975],\n",
       "    [2.4706079099909006, 2.139603135200703, 4.367455027114523],\n",
       "    [3.088267653559742, 7.488625993247078, -4.367462562052526],\n",
       "    [-3.088258903559972, 7.488625993247078, -0.8734907373591949],\n",
       "    [7.411821229977801, 2.139603135200703, -2.6204760247025978],\n",
       "    [0.9077317625624959, 1.7527253346658498, 4.773622493535633],\n",
       "    [5.824906677568796, 3.522388063528786, 4.229350789852063],\n",
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       "    [-1.8435256417550356, 5.184867940240325, 7.031681636673534],\n",
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       "    [1.4488974676648883, 0.9958971144300649, -1.0115908424519773],\n",
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       "    [5.027135867315737, 1.6624799622959328, 2.335005838895679],\n",
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       "    [7.5498497140268555, 2.5264909490986174, -1.0115938294385867],\n",
       "    [4.03348655742587, 6.805707232863179, -1.2796594887252113],\n",
       "    [-1.9998258206027804, 5.275103470415788, 1.7907370523244353],\n",
       "    [6.423925640937688, 0.7568282202357602, 4.652928333042142],\n",
       "    [-2.6086215116084785, 6.03194161843035, 4.505556799306037],\n",
       "    [5.848947935774724, 6.805707232863155, 3.0266330740206815],\n",
       "    [5.440051040360326, 4.369461741718741, -0.46733510611497553],\n",
       "    [3.544423595777055, 0.9056516564758659, 4.652929147470368],\n",
       "    [-0.08591754732737, 6.895952605233096, 1.1589572707336808],\n",
       "    [3.8433624711413104, 8.46818719515906, 1.7907331460832379],\n",
       "    [4.057523979274833, 3.522388063528744, -2.4823734730187863],\n",
       "    [-3.843352675408725, 8.468187195159029, 3.45021139669761],\n",
       "    [3.4585018833433394, 0.7568282202358012, 7.57595144650533],\n",
       "    [-3.49231191714081, 7.562535453098872, 0.7353819356705829],\n",
       "    [1.9998318854129773, 5.275103470415803, 3.4502113261977345],\n",
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       "    [3.0976865212092286, 3.373564627288626, 5.284706080392463],\n",
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       "    [0.08592570364895542, 6.895952605233089, 4.081989248865318],\n",
       "    [0.4988377137514576, 4.188970825810277, 1.2796515716156558],\n",
       "    [-0.9077296157863576, 1.7527253346658735, 0.46732993078974294],\n",
       "    [-0.4988327203719274, 4.1889708258102285, 3.9612881531204223],\n",
       "    [1.3967947242113807, 7.6527809110531635, -1.1589661426599696],\n",
       "    [1.0978557006107492, 0.09024545795421517, 1.703229858727187],\n",
       "    [1.843531798779242, 5.184867940240341, -1.79074307558204],\n",
       "    [0.88369429130143, 5.036044589584592, 5.976336442889434],\n",
       "    [8.784570847160783, 0.09024545795424854, 0.04375160811274087],\n",
       "    [3.492320852323513, 7.562535453098904, 4.505553847262352],\n",
       "    [1.4827164366392611, 7.801594419514398, -4.08199839949416],\n",
       "    [2.941386335745317, 3.2833191693343946, 0.043751713558143036],\n",
       "    [2.3325897604265213, 2.5264909490986267, 2.7585723448528534],\n",
       "    [-1.3967857824067107, 7.652780911053196, -4.081997306361675],\n",
       "    [1.4065674843961609, 2.6167363214686197, 7.455258065498663],\n",
       "    [4.442380606236942, 4.369461741718692, 2.2143014753897887],\n",
       "    [6.3477826480644435, 5.941696246060435, -4.773629505920484],\n",
       "    [6.784743961743508, 3.3735646272886433, -3.5377284848491053],\n",
       "    [8.433540218383495, 0.9958971144300973, 2.7585711462711653],\n",
       "    [6.941044041761073, 3.28331916933441, 1.7032259874315168]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'O',\n",
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       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [10.481901, 10.481894, 10.4819],\n",
       "   'angles': [109.4713, 109.4712, 109.4712],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
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       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.88531,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 30.581,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '27388',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97685.xml target='_blank' >JVASP-97685</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '230',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.794,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 80,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-19597',\n",
       "  'search': '-Ca-Mn-O-Si'},\n",
       " {'jid': 'JVASP-85717',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'LuNbO4',\n",
       "  'formation_energy_peratom': -3.36119,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.451,\n",
       "  'atoms': {'lattice_mat': [[-2.595516491398831,\n",
       "     5.4156531468176246,\n",
       "     2.733564608388324],\n",
       "    [2.615619634923888, -5.4156531468176246, 2.3514755603460316],\n",
       "    [2.595516491398831, 5.4156531468176246, -2.733564608388324]],\n",
       "   'coords': [[1.312835, 4.09633931686387, 2.4469999999999996],\n",
       "    [1.3027849999999999, 1.3193106831361274, -0.09552000000000002],\n",
       "    [1.3128349999999993, -1.520817012209272, 2.447000000000001],\n",
       "    [1.302785, 6.936467012209275, -0.09552000000000017],\n",
       "    [2.5957056958813305, 3.0464717279187377, 0.8852925260121961],\n",
       "    [2.6254843041186695, -2.369178272081265, 1.2751474739878035],\n",
       "    [0.01991430411867021, 2.369178272081264, 1.4661874739878025],\n",
       "    [-0.009864304118670411, 7.784828272081265, 1.076332526012197],\n",
       "    [2.182747563930683, 5.805951830475865, 1.1356920713923933],\n",
       "    [3.038442436069318, 0.39030183047586636, 1.0247479286076056],\n",
       "    [0.43287243606931886, -0.39030183047586703, 1.2157879286076068],\n",
       "    [-0.42282243606931774, 5.025348169524133, 1.3267320713923931]],\n",
       "   'elements': ['Lu',\n",
       "    'Lu',\n",
       "    'Nb',\n",
       "    'Nb',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.598359, 6.457569, 6.598359],\n",
       "   'angles': [132.8325, 69.6787, 134.1709],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[248.6, 91.1, 82.6, 0.0, 7.4, 0.0],\n",
       "   [91.1, 252.8, 171.3, 0.0, -16.7, 0.0],\n",
       "   [82.6, 171.3, 271.4, 0.0, 24.1, 0.0],\n",
       "   [0.0, 0.0, 0.0, 61.5, 0.0, 3.7],\n",
       "   [7.4, -16.7, 24.1, 0.0, 98.6, -0.0],\n",
       "   [0.0, 0.0, 0.0, 3.7, -0.0, 50.6]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -7.01561,\n",
       "  'epsx': 5.3569,\n",
       "  'epsy': 5.1642,\n",
       "  'epsz': 5.9299,\n",
       "  'mepsx': 4.4504,\n",
       "  'mepsy': 4.291,\n",
       "  'mepsz': 4.9001,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '109182',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85717.xml target='_blank' >JVASP-85717</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 7.678,\n",
       "  'poisson': 0.32,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85717.zip,https://ndownloader.figshare.com/files/25256252',\n",
       "   'OPT-Bandst,JVASP-85717.zip,https://ndownloader.figshare.com/files/24009572',\n",
       "   'TBMBJ,JVASP-85717.zip,https://ndownloader.figshare.com/files/23704298',\n",
       "   'DFT-SCF,JVASP-85717.zip,https://ndownloader.figshare.com/files/23566052'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 162.53,\n",
       "  'shear_modulus_gv': 70.66,\n",
       "  'mbj_bandgap': 4.144,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-644492',\n",
       "  'search': '-Lu-Nb-O'},\n",
       " {'jid': 'JVASP-87220',\n",
       "  'spg_number': '215',\n",
       "  'spg_symbol': 'P-43m',\n",
       "  'formula': 'K4CO4',\n",
       "  'formation_energy_peratom': -1.41941,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.211,\n",
       "  'atoms': {'lattice_mat': [[5.260232857259677,\n",
       "     -0.001874900689922,\n",
       "     0.0025603785849488],\n",
       "    [0.0025792236996523, 5.2601994014002456, 0.0026108190211486],\n",
       "    [-0.0019048237288614, -0.0018498385866293, 5.260195470856954]],\n",
       "   'coords': [[2.94005488330986, 2.9377239196660097, 0.7048031271203646],\n",
       "    [0.7023312947173141, 0.7017441940631545, 0.7029330649368565],\n",
       "    [2.9383196594398076, 0.6998386573905041, 2.940610503535415],\n",
       "    [0.7022858223814414, 2.9375656071640917, 2.9408189283472828],\n",
       "    [4.451604802903341, 4.4478527170446815, 4.455364530942847],\n",
       "    [3.6141068548366597, 0.02626929919860969, 0.029313635801683557],\n",
       "    [0.026272104748243243, 0.02626940846347596, 3.6141005236078363],\n",
       "    [3.6148016447498783, 3.6117567804842396, 3.6178671630283095],\n",
       "    [0.029306941413413064, 3.614048221825234, 0.02938566517946107]],\n",
       "   'elements': ['K', 'K', 'K', 'K', 'C', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [5.260231, 5.260201, 5.260201],\n",
       "   'angles': [89.9917, 89.9928, 89.9923],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[38.7, 23.1, 23.6, -0.0, -0.8, 0.0],\n",
       "   [23.1, 38.7, 23.6, -0.0, 0.8, -0.0],\n",
       "   [23.6, 23.6, 38.0, 0.0, -0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 7.8, 0.0, -0.8],\n",
       "   [-0.8, 0.8, -0.0, 0.0, 8.4, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.8, 0.0, 8.4]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -3.1894,\n",
       "  'epsx': 2.962,\n",
       "  'epsy': 2.962,\n",
       "  'epsz': 2.962,\n",
       "  'mepsx': 2.4223,\n",
       "  'mepsy': 2.4224,\n",
       "  'mepsz': 2.4223,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '245427,245423',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2731,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87220.xml target='_blank' >JVASP-87220</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '215',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.651,\n",
       "  'poisson': 0.37,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-87220.zip,https://ndownloader.figshare.com/files/25258337',\n",
       "   'OPT-Bandst,JVASP-87220.zip,https://ndownloader.figshare.com/files/24012011',\n",
       "   'TBMBJ,JVASP-87220.zip,https://ndownloader.figshare.com/files/23704973',\n",
       "   'DFT-SCF,JVASP-87220.zip,https://ndownloader.figshare.com/files/23569169'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 28.44,\n",
       "  'shear_modulus_gv': 7.93,\n",
       "  'mbj_bandgap': 5.925,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-545387',\n",
       "  'search': '-C-K-O'},\n",
       " {'jid': 'JVASP-85469',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'InCu6ClO8',\n",
       "  'formation_energy_peratom': -0.91636,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.631976948132979,\n",
       "     -8.63076131997e-05,\n",
       "     3.25142577668127],\n",
       "    [1.87725415818529, 5.309842335706821, 3.2514038780424914],\n",
       "    [-0.0001436592391881, -0.0001264877498985, 6.503101415745684]],\n",
       "   'coords': [[3.7545450850682958, 2.654812499077482, 6.50296165202556],\n",
       "    [2.8159156204664435, -0.00010478405030487653, 4.877256149236112],\n",
       "    [3.754478000901656, 2.6547499624891877, 9.754516271065986],\n",
       "    [0.9385552196606578, 2.654853954393831, 4.8772493957195895],\n",
       "    [6.570600432886206, 2.6548274542228496, 4.8771336138071595],\n",
       "    [1.8771853357942705, 5.309772084770245, 6.502950031246183],\n",
       "    [2.81598861549645, -5.250645527661689e-05, 1.6257145827849855],\n",
       "    [5.631972378807979, -9.001917753494483e-05, 3.2514276061920664],\n",
       "    [3.754564414947796, 0.3800082917171185, 6.503023342734295],\n",
       "    [1.6097997095504102, 3.413103713378469, 6.503023771906646],\n",
       "    [4.8269710576245926, 3.4131178298042775, 4.645600313946076],\n",
       "    [5.8992889976174725, 1.8965126196504392, 6.5029067729677195],\n",
       "    [4.826810239319872, 3.4130113195510505, 8.360178086065371],\n",
       "    [2.6822770778421003, 1.89660407600106, 4.645752320516843],\n",
       "    [3.7545215141909756, 4.929613945413731, 6.502907264553298],\n",
       "    [2.682126913344877, 1.8964989396233676, 8.360329071002132]],\n",
       "   'elements': ['In',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cl',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.503153, 6.503082, 6.5031],\n",
       "   'angles': [60.0029, 60.0027, 60.0022],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -2.27653,\n",
       "  'epsx': 71.6066,\n",
       "  'epsy': 71.6072,\n",
       "  'epsz': 71.6031,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '69612',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85469.xml target='_blank' >JVASP-85469</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.631,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-85469.zip,https://ndownloader.figshare.com/files/25254902',\n",
       "   'OPT-Bandst,JVASP-85469.zip,https://ndownloader.figshare.com/files/24008033',\n",
       "   'DFT-SCF,JVASP-85469.zip,https://ndownloader.figshare.com/files/23546090'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-616501',\n",
       "  'search': '-Cl-Cu-In-O'},\n",
       " {'jid': 'JVASP-97932',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'H4S4N6O',\n",
       "  'formation_energy_peratom': 0.1131,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.959,\n",
       "  'atoms': {'lattice_mat': [[8.497819400403952,\n",
       "     3.1069987970646635,\n",
       "     -2.489593184145008],\n",
       "    [-8.497819400403952, 3.1069987970646635, 2.489593184145008],\n",
       "    [-0.1864158792299261, 0.0, 7.022322122034522]],\n",
       "   'coords': [[4.988342583019706, 3.1070000000000015, -0.871825350819808],\n",
       "    [-5.174762583019706, 3.107000000000001, 7.894145350819806],\n",
       "    [-2.296180476385412, 0.8309194897818751, 2.45359901776098],\n",
       "    [-2.2961804763854112, 5.383080510218124, 2.4535990177609794],\n",
       "    [2.1097604763854108, 5.383080510218124, 4.568720982239023],\n",
       "    [2.1097604763854116, 0.8309194897818752, 4.5687209822390225],\n",
       "    [6.551006751722058, 3.107, -1.49471473164464],\n",
       "    [-6.737426751722057, 3.107, 8.517034731644642],\n",
       "    [-3.147120531193657, 3.1069999999999993, 4.133693604493604],\n",
       "    [-0.9738334370735022, 4.473403708025368, 5.224245002449323],\n",
       "    [-0.9738334370735069, 1.7405962919746352, 5.224245002449325],\n",
       "    [2.9607005311936567, 3.1069999999999993, 2.888626395506401],\n",
       "    [0.787413437073502, 4.4734037080253675, 1.7980749975506798],\n",
       "    [-2.660001325456633, 3.1069999999999993, 6.828934089085266],\n",
       "    [2.473581325456633, 3.1069999999999993, 0.19338591091473073],\n",
       "    [0.7874134370735068, 1.7405962919746352, 1.7980749975506785],\n",
       "    [-6.181141123434112, 3.1070000000000007, 7.652317440534203],\n",
       "    [5.994721123434112, 3.1070000000000007, -0.6299974405342071],\n",
       "    [-3.7650413392168667, 3.1069999999999998, 5.6772948086189015],\n",
       "    [3.578621339216867, 3.1069999999999998, 1.3450251913810958],\n",
       "    [-2.0575475792422004, 4.376976821860808, 4.029505447283746],\n",
       "    [-2.057547579242203, 1.8370231781391952, 4.029505447283747],\n",
       "    [1.8711275792422004, 4.376976821860808, 2.9928145527162555],\n",
       "    [-1.694828373409108, 4.390487408667897, 6.705142057908015],\n",
       "    [-1.6948283734091174, 1.8235125913321013, 6.705142057908017],\n",
       "    [1.5084083734091174, 1.823512591332101, 0.31717794209198263],\n",
       "    [1.5084083734091078, 4.390487408667897, 0.31717794209198535],\n",
       "    [1.8711275792422029, 1.8370231781391952, 2.9928145527162546],\n",
       "    [2.948370681395327, 3.106999999999999, 5.923893376321796],\n",
       "    [-3.134790681395326, 3.106999999999999, 1.0984266236781972]],\n",
       "   'elements': ['H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [9.384266, 9.384266, 7.024794],\n",
       "   'angles': [73.1881, 106.8119, 141.3306],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.4253,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '8295',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.3762,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97932.xml target='_blank' >JVASP-97932</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.097,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 30,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-696283',\n",
       "  'search': '-H-N-O-S'},\n",
       " {'jid': 'JVASP-64808',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4InSe',\n",
       "  'formation_energy_peratom': 0.01794,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.965275665675513, 4.965275665675513],\n",
       "    [4.965275665675513, -0.0, 4.965275665675513],\n",
       "    [4.965275665675513, 4.965275665675513, 0.0]],\n",
       "   'coords': [[6.215956049559769, 3.714608915720183, 3.714608915720183],\n",
       "    [6.215956049559769, 6.215956049559769, 6.215956049559769],\n",
       "    [3.714608915720183, 6.215956049559769, 3.714608915720183],\n",
       "    [3.714608915720183, 3.714608915720183, 6.215956049559769],\n",
       "    [2.48264, 2.48264, 2.48264],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'In', 'Se'],\n",
       "   'abc': [7.021966, 7.021966, 7.021966],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.03496,\n",
       "  'epsx': 141.5596,\n",
       "  'epsy': 141.5596,\n",
       "  'epsz': 141.5596,\n",
       "  'mepsx': 317.269,\n",
       "  'mepsy': 317.7041,\n",
       "  'mepsz': 313.3265,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.9521,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64808.xml target='_blank' >JVASP-64808</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.04,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64808.zip,https://ndownloader.figshare.com/files/24863426',\n",
       "   'OPT-Bandst,JVASP-64808.zip,https://ndownloader.figshare.com/files/23975186',\n",
       "   'TBMBJ,JVASP-64808.zip,https://ndownloader.figshare.com/files/23686730',\n",
       "   'DFT-SCF,JVASP-64808.zip,https://ndownloader.figshare.com/files/23488841'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-e785eb4898e32b70',\n",
       "  'search': '-Ba-In-Se'},\n",
       " {'jid': 'JVASP-64062',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TaSe',\n",
       "  'formation_energy_peratom': 0.77538,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.898040060018635, 4.898040060018635],\n",
       "    [4.898040060018635, 0.0, 4.898040060018635],\n",
       "    [4.898040060018635, 4.898040060018635, -0.0]],\n",
       "   'coords': [[6.120944964133378, 3.675130137826635, 3.675130137826635],\n",
       "    [6.120944964133378, 6.120944964133378, 6.120944964133378],\n",
       "    [3.675130137826635, 6.120944964133378, 3.675130137826635],\n",
       "    [3.675130137826635, 3.675130137826635, 6.120944964133378],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.44902, 2.44902, 2.44902]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ta', 'Se'],\n",
       "   'abc': [6.926875, 6.926875, 6.926875],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.249,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.80675,\n",
       "  'epsx': 156.5971,\n",
       "  'epsy': 156.5971,\n",
       "  'epsz': 156.5971,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.85,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.506,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64062.xml target='_blank' >JVASP-64062</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.718,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64062.zip,https://ndownloader.figshare.com/files/24860945',\n",
       "   'OPT-Bandst,JVASP-64062.zip,https://ndownloader.figshare.com/files/23977100',\n",
       "   'TBMBJ,JVASP-64062.zip,https://ndownloader.figshare.com/files/23686145',\n",
       "   'DFT-SCF,JVASP-64062.zip,https://ndownloader.figshare.com/files/23472197'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-b78f9fd97c4185ee',\n",
       "  'search': '-Ba-Se-Ta'},\n",
       " {'jid': 'JVASP-63929',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4PdPb',\n",
       "  'formation_energy_peratom': 0.29936,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.897127193355007, 4.897127193355007],\n",
       "    [4.897127193355007, -0.0, 4.897127193355007],\n",
       "    [4.897127193355007, 4.897127193355007, -0.0]],\n",
       "   'coords': [[6.12137460095665, 3.6728902961733754, 3.6728902961733754],\n",
       "    [6.12137460095665, 6.12137460095665, 6.12137460095665],\n",
       "    [3.6728902961733754, 6.12137460095665, 3.6728902961733754],\n",
       "    [3.6728902961733754, 3.6728902961733754, 6.12137460095665],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.448565, 2.448565, 2.448565]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Pd', 'Pb'],\n",
       "   'abc': [6.925588, 6.925588, 6.925588],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.09148,\n",
       "  'epsx': 123.7381,\n",
       "  'epsy': 123.7381,\n",
       "  'epsz': 123.7381,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8389,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63929.xml target='_blank' >JVASP-63929</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.101,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63929.zip,https://ndownloader.figshare.com/files/24865409',\n",
       "   'OPT-Bandst,JVASP-63929.zip,https://ndownloader.figshare.com/files/23976248',\n",
       "   'DFT-SCF,JVASP-63929.zip,https://ndownloader.figshare.com/files/23471567'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-2e838f5db1e948ea',\n",
       "  'search': '-Ba-Pb-Pd'},\n",
       " {'jid': 'JVASP-64880',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'MnBeCo4',\n",
       "  'formation_energy_peratom': 0.35252,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 3.199364008508993, 3.199364008508993],\n",
       "    [3.199364008508993, 0.0, 3.199364008508993],\n",
       "    [3.199364008508993, 3.199364008508993, -0.0]],\n",
       "   'coords': [[1.59968, 1.59968, 1.59968],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.001302677727926, 2.3974173222720734, 2.3974173222720734],\n",
       "    [4.001302677727926, 4.001302677727926, 4.001302677727926],\n",
       "    [2.3974173222720734, 4.001302677727926, 2.3974173222720734],\n",
       "    [2.3974173222720734, 2.3974173222720734, 4.001302677727926]],\n",
       "   'elements': ['Mn', 'Be', 'Co', 'Co', 'Co', 'Co'],\n",
       "   'abc': [4.524578, 4.524578, 4.524578],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.863,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[239.0, 147.7, 147.7, 0.0, -0.0, -0.0],\n",
       "   [147.7, 239.0, 147.7, -0.0, 0.0, 0.0],\n",
       "   [147.7, 147.7, 239.0, -0.0, -0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 57.8, -0.0, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -0.0, 57.8, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 0.0, 57.8]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -3.91069,\n",
       "  'epsx': 385.7286,\n",
       "  'epsy': 385.7286,\n",
       "  'epsz': 385.7286,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-105.22,\n",
       "   -98.89,\n",
       "   -1.67,\n",
       "   44.92,\n",
       "   57.74,\n",
       "   94.28,\n",
       "   117.57,\n",
       "   153.78,\n",
       "   165.97,\n",
       "   179.17,\n",
       "   184.8,\n",
       "   186.96,\n",
       "   193.95,\n",
       "   203.89,\n",
       "   205.39,\n",
       "   294.0,\n",
       "   309.5,\n",
       "   386.54,\n",
       "   386.54,\n",
       "   391.62,\n",
       "   476.06],\n",
       "  'magmom_outcar': 2.899,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.4734,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64880.xml target='_blank' >JVASP-64880</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 7.598,\n",
       "  'poisson': 0.37,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64880.zip,https://ndownloader.figshare.com/files/23078729',\n",
       "   'OPT-LOPTICS,JVASP-64880.zip,https://ndownloader.figshare.com/files/24863738',\n",
       "   'OPT-Bandst,JVASP-64880.zip,https://ndownloader.figshare.com/files/23975426',\n",
       "   'TBMBJ,JVASP-64880.zip,https://ndownloader.figshare.com/files/23686775',\n",
       "   'DFT-SCF,JVASP-64880.zip,https://ndownloader.figshare.com/files/23489114'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 178.13,\n",
       "  'shear_modulus_gv': 52.94,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-0c5442db8e98e6f5',\n",
       "  'search': '-Be-Co-Mn'},\n",
       " {'jid': 'JVASP-65112',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'MnBeCd4',\n",
       "  'formation_energy_peratom': 0.66383,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 3.945930292780719, 3.945930292780719],\n",
       "    [3.945930292780719, -0.0, 3.945930292780719],\n",
       "    [3.945930292780719, 3.945930292780719, -0.0]],\n",
       "   'coords': [[1.972965, 1.972965, 1.972965],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.931531400894423, 2.9603246531755874, 2.9603246531755874],\n",
       "    [4.931531400894423, 4.931531400894423, 4.931531400894423],\n",
       "    [2.9603246531755874, 4.931531400894423, 2.9603246531755874],\n",
       "    [2.9603246531755874, 2.9603246531755874, 4.931531400894423]],\n",
       "   'elements': ['Mn', 'Be', 'Cd', 'Cd', 'Cd', 'Cd'],\n",
       "   'abc': [5.580388, 5.580388, 5.580388],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.962,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 1.00196,\n",
       "  'epsx': 187.0764,\n",
       "  'epsy': 187.0764,\n",
       "  'epsz': 187.0764,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.829,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7292,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65112.xml target='_blank' >JVASP-65112</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.941,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65112.zip,https://ndownloader.figshare.com/files/24891221',\n",
       "   'OPT-Bandst,JVASP-65112.zip,https://ndownloader.figshare.com/files/23977088',\n",
       "   'DFT-SCF,JVASP-65112.zip,https://ndownloader.figshare.com/files/23490062'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-52eeb810743d8fda',\n",
       "  'search': '-Be-Cd-Mn'},\n",
       " {'jid': 'JVASP-90543',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'La2MoO6',\n",
       "  'formation_energy_peratom': -3.03298,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.449,\n",
       "  'atoms': {'lattice_mat': [[4.855738259889364,\n",
       "     -0.1418569617612034,\n",
       "     2.4958739972953135],\n",
       "    [1.461453896850982, 4.63276015121131, 2.4958730114251417],\n",
       "    [-0.1995464859239843, -0.1418569697397174, 5.45598423799682]],\n",
       "   'coords': [[4.539538973108335, 3.2271654715964875, 7.752635349606381],\n",
       "    [1.578101026891665, 1.1218745284035119, 2.695084650393619],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.7230094428880283, 3.6001877570427676, 3.5151493337254203],\n",
       "    [3.969718130064865, 0.45388655494459634, 4.094843910664007],\n",
       "    [0.9637483300757648, 1.3889265774581787, 5.465754335002373],\n",
       "    [3.3946305571119715, 0.7488522429572333, 6.93257066627458],\n",
       "    [5.153891669924236, 2.960113422541824, 4.981965664997628],\n",
       "    [2.1479218699351343, 3.895153445055404, 6.352876089335993]],\n",
       "   'elements': ['La', 'La', 'Mo', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [5.461474, 5.461471, 5.461471],\n",
       "   'angles': [64.8667, 64.8667, 64.8667],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -6.61528,\n",
       "  'epsx': 6.1969,\n",
       "  'epsy': 6.235,\n",
       "  'epsz': 6.0492,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0888,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90543.xml target='_blank' >JVASP-90543</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 6.121,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mvc-13694',\n",
       "  'search': '-La-Mo-O'},\n",
       " {'jid': 'JVASP-64109',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BaCaSc',\n",
       "  'formation_energy_peratom': 0.86959,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 3.978201182676102, 3.978201182676102],\n",
       "    [3.978201182676102, 0.0, 3.978201182676102],\n",
       "    [3.978201182676102, 3.978201182676102, -0.0]],\n",
       "   'coords': [[5.9673, 5.9673, 5.9673],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [3.9782, 3.9782, 3.9782]],\n",
       "   'elements': ['Ba', 'Ca', 'Sc'],\n",
       "   'abc': [5.626024, 5.626024, 5.626024],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.01536,\n",
       "  'epsx': 71.5334,\n",
       "  'epsy': 71.5334,\n",
       "  'epsz': 71.5334,\n",
       "  'mepsx': 70.0101,\n",
       "  'mepsy': 70.1859,\n",
       "  'mepsz': 70.0473,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8775,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64109.xml target='_blank' >JVASP-64109</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.932,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64109.zip,https://ndownloader.figshare.com/files/24861140',\n",
       "   'OPT-Bandst,JVASP-64109.zip,https://ndownloader.figshare.com/files/23977382',\n",
       "   'TBMBJ,JVASP-64109.zip,https://ndownloader.figshare.com/files/23686175',\n",
       "   'DFT-SCF,JVASP-64109.zip,https://ndownloader.figshare.com/files/23472446'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ecc0c52076f16e43',\n",
       "  'search': '-Ba-Ca-Sc'},\n",
       " {'jid': 'JVASP-98821',\n",
       "  'spg_number': '205',\n",
       "  'spg_symbol': 'Pa-3',\n",
       "  'formula': 'SiBr4',\n",
       "  'formation_energy_peratom': -0.79063,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.849,\n",
       "  'atoms': {'lattice_mat': [[10.94505642913736, -0.0, 0.0],\n",
       "    [-0.0, 10.94505642913736, 0.0],\n",
       "    [-0.0, -0.0, 10.94505642913736]],\n",
       "   'coords': [[4.0499841057572254, 6.895075894242781, 1.422545894242779],\n",
       "    [1.422545894242779, 1.422545894242779, 1.422545894242779],\n",
       "    [9.52251410575722, 9.52251410575722, 9.52251410575722],\n",
       "    [1.422545894242779, 4.0499841057572254, 6.895075894242781],\n",
       "    [6.895075894242781, 1.422545894242779, 4.0499841057572254],\n",
       "    [9.52251410575722, 6.895075894242781, 4.0499841057572254],\n",
       "    [4.0499841057572254, 9.52251410575722, 6.895075894242781],\n",
       "    [6.895075894242781, 4.0499841057572254, 9.52251410575722],\n",
       "    [2.7018992202759695, 2.770630779724028, 8.174429220275972],\n",
       "    [0.09020716235236145, 2.7643118686443593, 5.6669448139360945],\n",
       "    [8.236841868644364, 5.6669448139360945, 5.382322837647638],\n",
       "    [10.750645186063906, 10.85485283764764, 8.236841868644364],\n",
       "    [0.09020716235236145, 2.7082181313556393, 0.19441481393609125],\n",
       "    [8.180748131355637, 0.19441481393609125, 5.382322837647638],\n",
       "    [5.382322837647638, 8.236841868644364, 5.6669448139360945],\n",
       "    [5.278115186063905, 10.85485283764764, 8.180748131355637],\n",
       "    [8.243160779724027, 8.174429220275972, 2.770630779724028],\n",
       "    [2.7018992202759695, 2.7018992202759695, 2.7018992202759695],\n",
       "    [2.770630779724028, 8.174429220275972, 2.7018992202759695],\n",
       "    [8.243160779724027, 8.243160779724027, 8.243160779724027],\n",
       "    [10.85485283764764, 8.236841868644364, 10.750645186063906],\n",
       "    [2.7082181313556393, 0.19441481393609125, 0.09020716235236145],\n",
       "    [2.7082181313556393, 5.278115186063906, 5.562737162352361],\n",
       "    [10.750645186063906, 5.562737162352361, 2.7643118686443593],\n",
       "    [2.7643118686443593, 10.750645186063906, 5.562737162352361],\n",
       "    [10.85485283764764, 8.180748131355637, 5.278115186063905],\n",
       "    [2.7643118686443593, 5.6669448139360945, 0.09020716235236145],\n",
       "    [5.6669448139360945, 5.382322837647638, 8.236841868644364],\n",
       "    [5.278115186063906, 5.562737162352361, 2.7082181313556393],\n",
       "    [0.19441481393609125, 5.382322837647638, 8.180748131355637],\n",
       "    [5.562737162352361, 2.7643118686443593, 10.750645186063906],\n",
       "    [8.174429220275972, 2.770630779724028, 8.243160779724027],\n",
       "    [8.174429220275972, 2.7018992202759695, 2.770630779724028],\n",
       "    [0.19441481393609125, 0.09020716235236145, 2.7082181313556393],\n",
       "    [8.236841868644364, 10.750645186063906, 10.85485283764764],\n",
       "    [5.562737162352361, 2.7082181313556393, 5.278115186063906],\n",
       "    [8.180748131355637, 5.278115186063906, 10.85485283764764],\n",
       "    [2.770630779724028, 8.243160779724027, 8.174429220275972],\n",
       "    [5.6669448139360945, 0.09020716235236145, 2.7643118686443593],\n",
       "    [5.382322837647638, 8.180748131355637, 0.19441481393609125]],\n",
       "   'elements': ['Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br',\n",
       "    'Br'],\n",
       "   'abc': [10.94506, 10.94506, 10.94506],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.53419,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '710060,260324',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98821.xml target='_blank' >JVASP-98821</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '205',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.523,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 40,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570285',\n",
       "  'search': '-Br-Si'},\n",
       " {'jid': 'JVASP-98508',\n",
       "  'spg_number': '9',\n",
       "  'spg_symbol': 'Cc',\n",
       "  'formula': 'Cu5Si2S7',\n",
       "  'formation_energy_peratom': -0.5039,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.345418534056593, 0.0, 0.0],\n",
       "    [-3.1727092670282966, 8.175628675444084, -0.3214643971864735],\n",
       "    [0.0, 0.0183177565954526, 9.611769496904008]],\n",
       "   'coords': [[1.042793355671213, 6.204711964641225, 2.638102562046649],\n",
       "    [2.0835702183670017, 4.985424794441042, 8.788468251493226],\n",
       "    [4.261849781632997, 4.976264794441042, 3.98258325149322],\n",
       "    [4.2172246921703636, 0.3193759387123447, 0.01074239745654501],\n",
       "    [-1.1083758527162304, 3.8018898386565114, 0.6186832479018227],\n",
       "    [1.1083758527162282, 3.8110498386565115, 5.424568247901823],\n",
       "    [2.048223111674577, 7.357344257390604, 6.093273448971539],\n",
       "    [2.1281953078296367, 0.3285359387123447, 4.816627397456542],\n",
       "    [5.256060024276086, 1.5383350996090859, 3.5472220061053368],\n",
       "    [1.0893599122697086, 1.547495099609086, 8.353107006105338],\n",
       "    [-1.042793355671259, 6.213871964641225, 7.44398756204665],\n",
       "    [4.0916647990792345, 2.7006753762096447, 6.8820127359210455],\n",
       "    [2.2537552009207613, 2.6915153762096446, 2.076127735921051],\n",
       "    [-2.0482231116745786, 7.348184257390605, 1.2873884489715393],\n",
       "    [2.2297858398057615, 4.45762434496581, 3.535695429689436],\n",
       "    [4.115634160194236, 4.466784344965809, 8.341580429689435],\n",
       "    [5.269899744305041, 0.9339404033737211, 7.850675445612815],\n",
       "    [1.0755203191491642, 0.924780403373721, 3.0447904456128176],\n",
       "    [2.101045155534117, 6.734831456752111, 0.5992876279298319],\n",
       "    [-0.9875260342402754, 7.9261567059795075, 8.93690213209653],\n",
       "    [0.9875260342402767, 7.916996705979507, 4.131017132096531],\n",
       "    [-1.076525506900531, 5.486030233514515, 2.170284348162638],\n",
       "    [1.076525506900529, 5.495190233514515, 6.976169348162639],\n",
       "    [4.319668889473895, 1.8907994704369295, 1.4724798146711247],\n",
       "    [-1.1015055687948028, 3.3376244088901657, 4.959684953609041],\n",
       "    [1.1015055687948032, 3.3284644088901656, 0.1537999536090367],\n",
       "    [-2.101045155534118, 6.74399145675211, 5.40517262792984],\n",
       "    [2.025751110526058, 1.8999594704369294, 6.278364814671125]],\n",
       "   'elements': ['Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Cu',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [6.34542, 8.775554, 9.611787],\n",
       "   'angles': [91.9975, 90.0, 111.1948],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.14997,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '653832,31999',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98508.xml target='_blank' >JVASP-98508</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '9',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.985,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-510418',\n",
       "  'search': '-Cu-S-Si'},\n",
       " {'jid': 'JVASP-64149',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Ba2NaBi',\n",
       "  'formation_energy_peratom': -0.58065,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.316877236135399, 4.316877236135399],\n",
       "    [4.316877236135399, 0.0, 4.316877236135399],\n",
       "    [4.316877236135399, 4.316877236135399, 0.0]],\n",
       "   'coords': [[6.47532, 6.47532, 6.47532],\n",
       "    [2.15844, 2.15844, 2.15844],\n",
       "    [4.31688, 4.31688, 4.31688],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Na', 'Bi'],\n",
       "   'abc': [6.10499, 6.10499, 6.10499],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -0.48288,\n",
       "  'epsx': 58.2088,\n",
       "  'epsy': 58.2088,\n",
       "  'epsz': 58.2088,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0857,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64149.xml target='_blank' >JVASP-64149</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.229,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64149.zip,https://ndownloader.figshare.com/files/24861314',\n",
       "   'OPT-Bandst,JVASP-64149.zip,https://ndownloader.figshare.com/files/23977673',\n",
       "   'DFT-SCF,JVASP-64149.zip,https://ndownloader.figshare.com/files/23472725'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-0307387d7f7ef84f',\n",
       "  'search': '-Ba-Bi-Na'},\n",
       " {'jid': 'JVASP-64021',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TlRh',\n",
       "  'formation_energy_peratom': 0.61219,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.859331879422273, 4.859331879422273],\n",
       "    [4.859331879422273, -0.0, 4.859331879422273],\n",
       "    [4.859331879422273, 4.859331879422273, 0.0]],\n",
       "   'coords': [[6.0685733986421235, 3.6500914606878987, 3.6500914606878987],\n",
       "    [6.0685733986421235, 6.0685733986421235, 6.0685733986421235],\n",
       "    [3.6500914606878987, 6.0685733986421235, 3.6500914606878987],\n",
       "    [3.6500914606878987, 3.6500914606878987, 6.0685733986421235],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.429665, 2.429665, 2.429665]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Tl', 'Rh'],\n",
       "   'abc': [6.87213, 6.87213, 6.87213],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.32906,\n",
       "  'epsx': 167.976,\n",
       "  'epsy': 167.976,\n",
       "  'epsz': 167.976,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8156,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64021.xml target='_blank' >JVASP-64021</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.198,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64021.zip,https://ndownloader.figshare.com/files/24865601',\n",
       "   'OPT-Bandst,JVASP-64021.zip,https://ndownloader.figshare.com/files/23976818',\n",
       "   'DFT-SCF,JVASP-64021.zip,https://ndownloader.figshare.com/files/23471993'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-90f8fb98d9d8d360',\n",
       "  'search': '-Ba-Rh-Tl'},\n",
       " {'jid': 'JVASP-64207',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4HfCd',\n",
       "  'formation_energy_peratom': 0.77413,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.020871987984441, 5.020871987984441],\n",
       "    [5.020871987984441, 0.0, 5.020871987984441],\n",
       "    [5.020871987984441, 5.020871987984441, 0.0]],\n",
       "   'coords': [[6.278108748067276, 3.763636272802746, 3.763636272802746],\n",
       "    [6.278108748067276, 6.278108748067276, 6.278108748067276],\n",
       "    [3.763636272802746, 6.278108748067276, 3.7636362728027466],\n",
       "    [3.7636362728027466, 3.7636362728027466, 6.278108748067276],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.510435, 2.510435, 2.510435]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Hf', 'Cd'],\n",
       "   'abc': [7.100582, 7.100582, 7.100582],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.117,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.19583,\n",
       "  'epsx': 195.5958,\n",
       "  'epsy': 195.5958,\n",
       "  'epsz': 195.5958,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.4649999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.918,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64207.xml target='_blank' >JVASP-64207</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.511,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64207.zip,https://ndownloader.figshare.com/files/24861482',\n",
       "   'OPT-Bandst,JVASP-64207.zip,https://ndownloader.figshare.com/files/23977955',\n",
       "   'DFT-SCF,JVASP-64207.zip,https://ndownloader.figshare.com/files/23472902'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-13e85d131cdc5854',\n",
       "  'search': '-Ba-Cd-Hf'},\n",
       " {'jid': 'JVASP-98570',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'SbXeOF9',\n",
       "  'formation_energy_peratom': -1.20841,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.229,\n",
       "  'atoms': {'lattice_mat': [[8.539580973688677,\n",
       "     -0.0401661819360431,\n",
       "     -0.3697408864257413],\n",
       "    [-2.5995161427818188, 8.779999772458696, -3.3347254834537985],\n",
       "    [0.016140386680358, -0.0686596480028932, 10.05519927601014]],\n",
       "   'coords': [[5.9654885907927975, 6.504708806917846, -0.3032366934093028],\n",
       "    [1.6950713814423073, 6.754727410945624, 3.143267402100623],\n",
       "    [-0.009288590792796949, 2.1664611930821476, 6.653966693409299],\n",
       "    [4.261128618557695, 1.916442589054381, 3.2074625978993594],\n",
       "    [4.2088006612807805, 1.925620438730231, 7.865959080671419],\n",
       "    [5.850881705558668, 6.894982986068655, 4.279582470436472],\n",
       "    [1.7473993387192244, 6.745549561269758, -1.5152290806714106],\n",
       "    [0.10531829444133095, 1.7761870139313394, 2.071147529563533],\n",
       "    [-1.4081707294567345, 7.703886322572796, 5.706302144800903],\n",
       "    [0.23056163072924346, 6.896339263337891, -2.5230961201973074],\n",
       "    [5.725638369270745, 1.7748307366621023, 8.873826120197297],\n",
       "    [7.364370729456746, 0.9672836774272038, 0.6444278551990987],\n",
       "    [6.0203090836391695, 1.1697340054643701, 3.2955589574939235],\n",
       "    [4.75909850193334, 3.668832734419617, 7.026397834823476],\n",
       "    [6.044528823831732, 4.616266137600216, -0.4146605645734086],\n",
       "    [4.974549296544494, 5.6226073331739865, 5.537991181470054],\n",
       "    [-0.0289495501050343, 1.939751708982642, 8.53916945902725],\n",
       "    [1.5924006031289506, 6.501747430237126, 5.020490879331946],\n",
       "    [-0.0641090836391723, 7.501435994535634, 3.055171042506079],\n",
       "    [4.3637993968710544, 2.1694225697628764, 1.3302391206680606],\n",
       "    [4.011338736949422, 6.467489519242472, -0.365158887873589],\n",
       "    [3.1339806243190513, 3.213585114144866, -1.0061456730838216],\n",
       "    [0.9816507034554999, 3.0485626668260193, 0.8127388185299438],\n",
       "    [-0.6860551838998383, 6.741279856822527, 0.24072640260033018],\n",
       "    [2.3778150080466482, 2.425475100532874, 3.1680892657480517],\n",
       "    [1.1971014980666654, 5.002337265580371, -0.6756678348234734],\n",
       "    [0.13653626200390964, 0.20474068715855623, 6.4935288619757925],\n",
       "    [6.642255183899833, 1.9298901431774742, 6.110003597399657],\n",
       "    [4.799415305256897, 3.692127463492737, 3.5662316662224334],\n",
       "    [5.819663737996101, 8.466429312841445, -0.14279886197578875],\n",
       "    [3.9905864649633247, 1.569486929082322, 5.076240057103349],\n",
       "    [3.6115534069346458, 0.07850913756929014, 2.8828888014655436],\n",
       "    [2.8222193756809397, 5.457584885855138, 7.356875673083821],\n",
       "    [1.944861263050583, 2.2036804807575274, 6.71588888787359],\n",
       "    [-0.08832882383172322, 4.054903862399776, 6.765390564573406],\n",
       "    [5.985149550105039, 6.731418291017359, -2.1884394590272476],\n",
       "    [-1.5047344068899184, 5.358184773377681, 4.269930633717771],\n",
       "    [0.15535234108392607, 2.247090069078191, 4.740139843706917],\n",
       "    [1.965613535036669, 7.1016830709176775, 1.2744899428966288],\n",
       "    [4.463609138208625, 8.15562107894897, 5.014257099162729],\n",
       "    [1.4925908617913697, 0.5155489210510213, 1.3364729008372744],\n",
       "    [2.751682820260587, 8.161932011190759, -2.542205567877127],\n",
       "    [3.578384991953354, 6.245694899467125, 3.182640734251954],\n",
       "    [1.1567846947431084, 4.979042536507253, 2.784498333777569],\n",
       "    [-1.0786455931100862, 3.353155226622334, 2.4505393662822246],\n",
       "    [3.2045171797394074, 0.5092379888092416, 8.892935567877132],\n",
       "    [5.800847658916069, 6.424079930921812, 1.6105901562930849],\n",
       "    [2.344646593065351, 8.592660862430716, 3.467841198534449]],\n",
       "   'elements': ['Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Sb',\n",
       "    'Xe',\n",
       "    'Xe',\n",
       "    'Xe',\n",
       "    'Xe',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [8.547675, 9.745067, 10.055447],\n",
       "   'angles': [110.412, 92.3853, 104.8288],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.31324,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '73010',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0219,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '1D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98570.xml target='_blank' >JVASP-98570</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 3.892,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 48,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-572284',\n",
       "  'search': '-F-O-Sb-Xe'},\n",
       " {'jid': 'JVASP-88718',\n",
       "  'spg_number': '18',\n",
       "  'spg_symbol': 'P2_12_12',\n",
       "  'formula': 'RbBiC4S4N4',\n",
       "  'formation_energy_peratom': -0.0398,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.501,\n",
       "  'atoms': {'lattice_mat': [[6.4591059330727525, 0.0, 0.0],\n",
       "    [0.0, 7.6610897631989, 0.0],\n",
       "    [0.0, 0.0, 11.13763808483203]],\n",
       "   'coords': [[4.2544369094766745, 0.0, 5.56882],\n",
       "    [2.204673090523326, 3.830545, 0.0],\n",
       "    [0.020428133297481037, 0.0, 0.0],\n",
       "    [-0.020428133297481037, 3.830545, 5.56882],\n",
       "    [3.602452871901599, 4.133126228487416, 7.053613056457619],\n",
       "    [0.7440857616051532, 6.125755022744467, 8.278081589764712],\n",
       "    [3.602452871901599, 3.5279637715125856, 4.08402694354238],\n",
       "    [2.8566571280984006, 0.3025812284874128, 9.652846943542379],\n",
       "    [0.7440857616051532, 1.535334977255534, 2.8595584102352816],\n",
       "    [2.8566571280984006, 7.358508771512583, 1.4847930564576224],\n",
       "    [5.715024238394844, 5.365879977255533, 2.709261589764718],\n",
       "    [5.715024238394844, 2.2952100227444605, 8.428378410235288],\n",
       "    [4.0641794319196345, 0.6663627304601276, 1.9324895900967134],\n",
       "    [2.3949305680803645, 4.4969077304601335, 3.6363304099032883],\n",
       "    [5.473630589679454, 5.045142190064004, 1.1401430307048221],\n",
       "    [5.473630589679454, 2.61594780993599, 9.997496969295172],\n",
       "    [0.9854794103205468, 1.2145971900640067, 4.428676969295179],\n",
       "    [0.9854794103205468, 6.446492809935996, 6.708963030704828],\n",
       "    [2.3949305680803645, 3.1641822695398734, 7.501309590096719],\n",
       "    [4.0641794319196345, 6.994727269539866, 9.20515040990328],\n",
       "    [0.5772361557143527, 5.923676607503754, 9.437675412168131],\n",
       "    [5.88187384428565, 5.567958392496245, 3.8688554121681356],\n",
       "    [4.526880738854819, 2.851247792949547, 4.4170462054677175],\n",
       "    [4.526880738854819, 4.809842207050455, 6.72059379453228],\n",
       "    [1.9322292611451752, 0.9792972070504526, 9.985866205467719],\n",
       "    [5.88187384428565, 2.0931316075037616, 7.268784587831868],\n",
       "    [0.5772361557143527, 1.7374133924962372, 1.699964587831861],\n",
       "    [1.9322292611451752, 6.681792792949545, 1.1517737945322846]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Bi',\n",
       "    'Bi',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N'],\n",
       "   'abc': [6.45911, 7.66109, 11.13764],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.00604,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '164',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2287,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88718.xml target='_blank' >JVASP-88718</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '18',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.174,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-647987',\n",
       "  'search': '-Bi-C-N-Rb-S'},\n",
       " {'jid': 'JVASP-42233',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'LiVF4',\n",
       "  'formation_energy_peratom': -3.03662,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-5.097873556262835,\n",
       "     0.000894393495287,\n",
       "     -0.0011466304437574],\n",
       "    [-0.000944151598209, -5.394630351076427, -0.0015286109374502],\n",
       "    [2.5477786761075585, 0.2456941449486615, 5.89642001644575]],\n",
       "   'coords': [[2.552421127894785, -1.0937350065565186, 5.890278458711159],\n",
       "    [2.53765705217305, -3.791027034625584, 5.889519022245052],\n",
       "    [-1.2784032539764594, -5.26222587408664, 2.9402727106741433],\n",
       "    [1.2710249537566627, -2.5653371220883248, 2.9417171918627547],\n",
       "    [-0.7275649201535666, 0.002883423147398432, 1.0846380372625621],\n",
       "    [-2.2398530497042097, -3.6124152371887877, 2.5212283244797193],\n",
       "    [-2.8646252765838414, -0.9149807649250956, 2.521769961149952],\n",
       "    [1.8201728347027637, -2.4358746625180467, 4.799125762868484],\n",
       "    [-4.375987781350056, -2.6937342820369348, 1.08313335381621],\n",
       "    [0.308843483955345, -4.214847139690352, 3.3603101591593925],\n",
       "    [-0.3159671804018796, -1.5174021349797717, 3.3610295485941886],\n",
       "    [-1.8282187694726, -5.132497799491349, 4.797434883866419]],\n",
       "   'elements': ['Li', 'Li', 'V', 'V', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'],\n",
       "   'abc': [5.09787, 5.39463, 6.42801],\n",
       "   'angles': [92.2094, 113.3631, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.01], 'n': [0.0, 0.0, 0.01]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.02599,\n",
       "  'epsx': 59.1605,\n",
       "  'epsy': 68.9513,\n",
       "  'epsz': 3.0397,\n",
       "  'mepsx': 102.1249,\n",
       "  'mepsy': 123.0958,\n",
       "  'mepsz': 2.2955,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.7479999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0033333333333333335,\n",
       "  'avg_hole_mass': 0.0033333333333333335,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -17.326666666666664,\n",
       "  'p-Seebeck': -17.216666666666665,\n",
       "  'n-powerfact': 257.4866666666667,\n",
       "  'p-powerfact': 253.73000000000002,\n",
       "  'ncond': 168178.35,\n",
       "  'pcond': 165250.38999999998,\n",
       "  'nkappa': 262162944880000.1,\n",
       "  'pkappa': 266845718649999.9,\n",
       "  'ehull': 0.0369,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42233.xml target='_blank' >JVASP-42233</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.742,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-42233.zip,https://ndownloader.figshare.com/files/24811949',\n",
       "   'OPT-Bandst,JVASP-42233.zip,https://ndownloader.figshare.com/files/23937833',\n",
       "   'TBMBJ,JVASP-42233.zip,https://ndownloader.figshare.com/files/23671673',\n",
       "   'DFT-SCF,JVASP-42233.zip,https://ndownloader.figshare.com/files/23375639'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-780742',\n",
       "  'search': '-F-Li-V'},\n",
       " {'jid': 'JVASP-98367',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'Ba3Te4O11',\n",
       "  'formation_energy_peratom': -1.95846,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.134,\n",
       "  'atoms': {'lattice_mat': [[7.4739143916853825,\n",
       "     0.00360597861017,\n",
       "     -2.8009513215054875],\n",
       "    [-2.810478079693099, 8.946316190095049, -1.2667360710574598],\n",
       "    [-0.0171551605809454, 0.0169187730274, 10.033334868869437]],\n",
       "   'coords': [[0.5666046636951354, 4.880409948256062, 4.822718921474132],\n",
       "    [2.2609558601214768, 0.10640670518087116, 0.23912441948265808],\n",
       "    [2.3853141398785187, 8.860443294819131, 5.7265155805173436],\n",
       "    [4.079665336304872, 4.086440051743936, 1.1429210785258752],\n",
       "    [4.700791972940415, 5.354916788465087, 5.0897938681537696],\n",
       "    [-0.054521972940415823, 3.611933211534913, 0.8758461318462434],\n",
       "    [6.506665019792409, 1.0157770642512922, 0.3059636579915064],\n",
       "    [-1.8603950197924148, 7.951072935748713, 5.65967634200849],\n",
       "    [1.9835095225798796, 6.162601543264759, -1.742215855263557],\n",
       "    [-1.7504319046592387, 6.804894913000062, 1.7237987642236117],\n",
       "    [6.396701904659238, 2.161955086999938, 4.241841235776384],\n",
       "    [1.95867637189893, 7.283948014967988, 2.0067866977769846],\n",
       "    [2.6875936281010735, 1.6829019850320135, 3.9588533022230132],\n",
       "    [2.662760477420124, 2.804248456735234, 7.707855855263556],\n",
       "    [4.604638173532617, 1.1226243966173441, 4.323930413711083],\n",
       "    [-1.389600541141466, 6.123702686288573, 0.0007749801752546597],\n",
       "    [6.035870541141463, 2.8431473137114254, 5.964865019824748],\n",
       "    [0.041631826467385634, 7.844225603382656, 1.6417095862889195],\n",
       "    [4.351926854929526, 6.538824909376531, 2.4913170501138517],\n",
       "    [1.7203962172123788, 7.068817619168178, 3.846507479178628],\n",
       "    [0.29434314507047116, 2.4280250906234686, 3.474322949886149],\n",
       "    [-0.5872104140473527, 6.860788557276014, 6.541842361648145],\n",
       "    [5.233480414047351, 2.1060614427239885, -0.5762023616481494],\n",
       "    [4.763456000915032, 8.557645123499658, 4.449671386533687],\n",
       "    [-0.11718600091503224, 0.4092048765003411, 1.5159686134663148],\n",
       "    [2.4995209673921988, 6.164386470718872, 6.480761028299014],\n",
       "    [2.8947689308331177, 3.477838705374489, 4.51884806334382],\n",
       "    [2.146749032607799, 2.8024635292811215, -0.5151210282990135],\n",
       "    [2.7103179633935435, 0.9279077721520718, 7.451889959947368],\n",
       "    [3.711162686739543, 5.719246857609723, -1.0402835258125092],\n",
       "    [0.9351073132604637, 3.247603142390271, 7.005923525812504],\n",
       "    [-1.1655952475131732, 5.339006436220735, 2.757919445558037],\n",
       "    [5.811865247513177, 3.6278435637792605, 3.2077205544419622],\n",
       "    [2.925873782787618, 1.8980323808318227, 2.1191325208213665],\n",
       "    [1.9359520366064569, 8.03894222784792, -1.4862499599473697],\n",
       "    [1.7515010691668857, 5.489011294625518, 1.4467919366561777]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Ba',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'Te',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.98152, 9.462561, 10.033359],\n",
       "   'angles': [97.5716, 110.6421, 103.3392],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.1344,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '37069',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98367.xml target='_blank' >JVASP-98367</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 5.438,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-28102',\n",
       "  'search': '-Ba-O-Te'},\n",
       " {'jid': 'JVASP-64276',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TeMo',\n",
       "  'formation_energy_peratom': 0.6924,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.982817038574753, 4.982817038574753],\n",
       "    [4.982817038574753, -0.0, 4.982817038574753],\n",
       "    [4.982817038574753, 4.982817038574753, 0.0]],\n",
       "   'coords': [[6.22952112209585, 3.736123860724207, 3.736123860724207],\n",
       "    [6.22952112209585, 6.22952112209585, 6.22952112209585],\n",
       "    [3.736123860724207, 6.22952112209585, 3.736123860724207],\n",
       "    [3.736123860724207, 3.736123860724207, 6.22952112209585],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.49141, 2.49141, 2.49141]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Te', 'Mo'],\n",
       "   'abc': [7.046772, 7.046772, 7.046772],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.882,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.62184,\n",
       "  'epsx': 139.5653,\n",
       "  'epsy': 139.5653,\n",
       "  'epsz': 139.5653,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.849,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.3282,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64276.xml target='_blank' >JVASP-64276</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.187,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64276.zip,https://ndownloader.figshare.com/files/24861674',\n",
       "   'OPT-Bandst,JVASP-64276.zip,https://ndownloader.figshare.com/files/23978081',\n",
       "   'TBMBJ,JVASP-64276.zip,https://ndownloader.figshare.com/files/23686304',\n",
       "   'DFT-SCF,JVASP-64276.zip,https://ndownloader.figshare.com/files/23473133'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-2926997209056b43',\n",
       "  'search': '-Ba-Mo-Te'},\n",
       " {'jid': 'JVASP-91614',\n",
       "  'spg_number': '82',\n",
       "  'spg_symbol': 'I-4',\n",
       "  'formula': 'ZnCu2GeTe4',\n",
       "  'formation_energy_peratom': -0.17025,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.081278112242952, 7.952672e-10, 5.4015108e-09],\n",
       "    [-7.95269e-10, 6.081278112242952, 5.4015108e-09],\n",
       "    [-3.0406400433653773, -3.0406400441606465, 6.055870727029014]],\n",
       "   'coords': [[3.04064, 0.0, 3.027935],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 3.04064, 3.027935],\n",
       "    [3.04064, 3.04064, 0.0],\n",
       "    [1.523396654314107, -1.59577537189593, 4.520934551447611],\n",
       "    [-1.5233966543144146, 1.5957753718956211, 4.52093455144886],\n",
       "    [4.63641537189593, 4.564036654314414, 1.5349354485521438],\n",
       "    [1.4448646281043787, 1.5172433456858934, 1.5349354485513826]],\n",
       "   'elements': ['Zn', 'Cu', 'Cu', 'Ge', 'Te', 'Te', 'Te', 'Te'],\n",
       "   'abc': [6.08128, 6.08128, 7.427284],\n",
       "   'angles': [114.1664, 114.1664, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.50731,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0034,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91614.xml target='_blank' >JVASP-91614</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '82',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 5.75,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078420',\n",
       "  'search': '-Cu-Ge-Te-Zn'},\n",
       " {'jid': 'JVASP-53445',\n",
       "  'spg_number': '141',\n",
       "  'spg_symbol': 'I4_1/amd',\n",
       "  'formula': 'TmPaO4',\n",
       "  'formation_energy_peratom': -4.01789,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.029,\n",
       "  'atoms': {'lattice_mat': [[6.167298594348962,\n",
       "     -7.86754272e-08,\n",
       "     4.360938567106559],\n",
       "    [3.0788089052310412, 3.776683302739963, 8.728722123455684],\n",
       "    [-0.0048403788457519, -1.190920903e-07, 6.548253455565266]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [6.16488, 1.88834, 7.635065],\n",
       "    [3.08365, 0.0, 2.18047],\n",
       "    [3.0812299999999997, 1.88834, 5.454594999999999],\n",
       "    [0.787390714107247, -0.02166352359955331, 2.1946874571880475],\n",
       "    [2.3267957141546316, 0.02166352360735404, 6.559047457134546],\n",
       "    [3.8356642858927525, 0.021663523599552932, 4.350142542811953],\n",
       "    [2.3243757141072474, 1.866676476400447, 9.833172457188049],\n",
       "    [3.833244285845369, 1.8666764763926462, 7.624267542865455],\n",
       "    [5.375069285845367, -0.02166352360735442, 8.714502542865453],\n",
       "    [6.952270714154633, 1.9100035236073545, 9.829752457134548],\n",
       "    [5.372649285892753, 1.910003523599554, 11.988627542811955]],\n",
       "   'elements': ['Tm',\n",
       "    'Tm',\n",
       "    'Pa',\n",
       "    'Pa',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.553369, 9.996646, 6.548252],\n",
       "   'angles': [29.1983, 54.778, 40.923],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [1.23, 1.39, 1.08], 'n': [2.92, 2.06, 3.78]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -7.51728,\n",
       "  'epsx': 5.3271,\n",
       "  'epsy': 5.2923,\n",
       "  'epsz': 5.3619,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 2.92,\n",
       "  'avg_hole_mass': 1.2333333333333334,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -384.0133333333333,\n",
       "  'p-Seebeck': 217.42666666666665,\n",
       "  'n-powerfact': 1277.6366666666665,\n",
       "  'p-powerfact': 992.46,\n",
       "  'ncond': 8537.546666666667,\n",
       "  'pcond': 21070.41,\n",
       "  'nkappa': 81865517333333.38,\n",
       "  'pkappa': 84591332333333.33,\n",
       "  'ehull': 0.0196,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-53445.xml target='_blank' >JVASP-53445</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '141',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 10.097,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-53445.zip,https://ndownloader.figshare.com/files/24838952',\n",
       "   'OPT-Bandst,JVASP-53445.zip,https://ndownloader.figshare.com/files/23964239'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-675106',\n",
       "  'search': '-O-Pa-Tm'},\n",
       " {'jid': 'JVASP-65034',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BeRuBr4',\n",
       "  'formation_energy_peratom': 1.4801,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.354016035734886, 4.354016035734886],\n",
       "    [4.354016035734886, 0.0, 4.354016035734886],\n",
       "    [4.354016035734886, 4.354016035734886, 0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [2.17701, 2.17701, 2.17701],\n",
       "    [5.440195705190514, 3.2678399407894663, 3.2678399407894663],\n",
       "    [5.440195705190514, 5.440195705190514, 5.440195705190514],\n",
       "    [3.2678399407894663, 5.440195705190514, 3.2678399407894663],\n",
       "    [3.2678399407894663, 3.2678399407894663, 5.440195705190514]],\n",
       "   'elements': ['Be', 'Ru', 'Br', 'Br', 'Br', 'Br'],\n",
       "   'abc': [6.157514, 6.157514, 6.157514],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.467,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': 0.14902,\n",
       "  'epsx': 215.8096,\n",
       "  'epsy': 215.8096,\n",
       "  'epsz': 215.8096,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.3089999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 2.1657,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65034.xml target='_blank' >JVASP-65034</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.322,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65034.zip,https://ndownloader.figshare.com/files/24890657',\n",
       "   'OPT-Bandst,JVASP-65034.zip,https://ndownloader.figshare.com/files/23976530',\n",
       "   'DFT-SCF,JVASP-65034.zip,https://ndownloader.figshare.com/files/23489744'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-11e80fa7a8d66990',\n",
       "  'search': '-Be-Br-Ru'},\n",
       " {'jid': 'JVASP-90632',\n",
       "  'spg_number': '129',\n",
       "  'spg_symbol': 'P4/nmm',\n",
       "  'formula': 'TbSb2Pd',\n",
       "  'formation_energy_peratom': -0.79296,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.459051970190009, 0.0, 0.0],\n",
       "    [-0.0, 4.459051970190009, -0.0],\n",
       "    [-0.0, 0.0, 9.539497244904394]],\n",
       "   'coords': [[3.3442875, 3.3442875, 7.098136816698259],\n",
       "    [1.1147625, 1.1147625, 2.4413631833017426],\n",
       "    [1.1147625, 3.3442875, 0.0],\n",
       "    [3.3442875, 1.1147625, 0.0],\n",
       "    [3.3442875, 3.3442875, 3.1910715957429776],\n",
       "    [1.1147625, 1.1147625, 6.348428404257025],\n",
       "    [1.1147625, 3.3442875, 4.76975],\n",
       "    [3.3442875, 1.1147625, 4.76975]],\n",
       "   'elements': ['Tb', 'Tb', 'Sb', 'Sb', 'Sb', 'Sb', 'Pd', 'Pd'],\n",
       "   'abc': [4.45905, 4.45905, 9.5395],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.89471,\n",
       "  'epsx': 207.5527,\n",
       "  'epsy': 207.5527,\n",
       "  'epsz': 118.7616,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0254,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90632.xml target='_blank' >JVASP-90632</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '129',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 8.91,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1095192',\n",
       "  'search': '-Pd-Sb-Tb'},\n",
       " {'jid': 'JVASP-63974',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TeW',\n",
       "  'formation_energy_peratom': 0.78619,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.920206264024433, 4.920206264024433],\n",
       "    [4.920206264024433, 0.0, 4.920206264024433],\n",
       "    [4.920206264024433, 4.920206264024433, 0.0]],\n",
       "   'coords': [[6.153207666914672, 3.687212333085329, 3.687212333085329],\n",
       "    [6.153207666914672, 6.153207666914672, 6.153207666914672],\n",
       "    [3.687212333085329, 6.153207666914672, 3.687212333085329],\n",
       "    [3.687212333085329, 3.687212333085329, 6.153207666914672],\n",
       "    [2.460105, 2.460105, 2.460105],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Te', 'W'],\n",
       "   'abc': [6.958228, 6.958228, 6.958228],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.606,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.85677,\n",
       "  'epsx': 137.7569,\n",
       "  'epsy': 137.7569,\n",
       "  'epsz': 137.7569,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.5149999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.5148,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63974.xml target='_blank' >JVASP-63974</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.0,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63974.zip,https://ndownloader.figshare.com/files/24865505',\n",
       "   'OPT-Bandst,JVASP-63974.zip,https://ndownloader.figshare.com/files/23976533',\n",
       "   'DFT-SCF,JVASP-63974.zip,https://ndownloader.figshare.com/files/23471759'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-5ba9a572f843d1a7',\n",
       "  'search': '-Ba-Te-W'},\n",
       " {'jid': 'JVASP-42416',\n",
       "  'spg_number': '87',\n",
       "  'spg_symbol': 'I4/m',\n",
       "  'formula': 'Na4WO4',\n",
       "  'formation_energy_peratom': -1.95251,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.285,\n",
       "  'atoms': {'lattice_mat': [[-3e-16, -1.40792348e-08, 4.8711093292359475],\n",
       "    [3.564594035633099, -3.564594039064892, 2.4355541784633328],\n",
       "    [3.5645940320252754, 3.5645940426727165, -2.4355541784633328]],\n",
       "   'coords': [[2.1498996383258517, -0.6256768093851776, 2.435549251256009],\n",
       "    [2.93891319061482, 1.414690361674146, -2.8867427497449263e-06],\n",
       "    [4.190266809385177, -1.4146903616741477, 4.871112886742751],\n",
       "    [4.979280361674145, 0.625676809385179, 2.435560748743992],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.8144367078361654, -0.590839929641589, 4.871114042338479],\n",
       "    [2.973750070358412, 1.7501532921638356, 2.435562325992309],\n",
       "    [4.155429929641589, -1.7501532921638352, 2.4355476740076933],\n",
       "    [5.314743292163836, 0.5908399296415883, -4.042338477186583e-06]],\n",
       "   'elements': ['Na', 'Na', 'Na', 'Na', 'W', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [4.87111, 5.598617, 5.598617],\n",
       "   'angles': [100.9089, 115.787, 64.213],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 1.2,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [294.66, 294.5, 0.35],\n",
       "   'n': [13.18, 13.18, 14.42]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1200,\n",
       "  'optb88vdw_total_energy': -4.06494,\n",
       "  'epsx': 4.2412,\n",
       "  'epsy': 4.2412,\n",
       "  'epsz': 5.4266,\n",
       "  'mepsx': 3.2074,\n",
       "  'mepsy': 3.2074,\n",
       "  'mepsz': 3.6654,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 8.85269162,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 4.8268575,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 5.1461941,\n",
       "  'max_ir_mode': 2.36,\n",
       "  'min_ir_mode': 0.16,\n",
       "  'n-Seebeck': -485.51666666666665,\n",
       "  'p-Seebeck': 340.8,\n",
       "  'n-powerfact': 331.2366666666667,\n",
       "  'p-powerfact': 3337.616666666667,\n",
       "  'ncond': 1387.8066666666666,\n",
       "  'pcond': 25832.953333333335,\n",
       "  'nkappa': 20215749666666.668,\n",
       "  'pkappa': 216681090150000.12,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Na',\n",
       "    'h',\n",
       "    '5.312',\n",
       "    '3.157',\n",
       "    '0.0',\n",
       "    '3.157',\n",
       "    '-4.434',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.878'],\n",
       "   ['W',\n",
       "    'a',\n",
       "    '-478.389',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-478.389',\n",
       "    '-0.001',\n",
       "    '0.0',\n",
       "    '-0.001',\n",
       "    '956.777'],\n",
       "   ['O',\n",
       "    'h',\n",
       "    '-26.19',\n",
       "    '-4.518',\n",
       "    '0.0',\n",
       "    '-4.518',\n",
       "    '-43.895',\n",
       "    '-0.001',\n",
       "    '0.0',\n",
       "    '-0.001',\n",
       "    '70.085']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42416.xml target='_blank' >JVASP-42416</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '87',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.558,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFPT,JVASP-42416.zip,https://ndownloader.figshare.com/files/22954829',\n",
       "   'OPT-LOPTICS,JVASP-42416.zip,https://ndownloader.figshare.com/files/24809495',\n",
       "   'OPT-Bandst,JVASP-42416.zip,https://ndownloader.figshare.com/files/23938367',\n",
       "   'TBMBJ,JVASP-42416.zip,https://ndownloader.figshare.com/files/23671817',\n",
       "   'DFT-SCF,JVASP-42416.zip,https://ndownloader.figshare.com/files/23376281'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 3.519,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-782678',\n",
       "  'search': '-Na-O-W'},\n",
       " {'jid': 'JVASP-64550',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CaPt',\n",
       "  'formation_energy_peratom': 0.48595,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.017482139350227, 5.017482139350227],\n",
       "    [5.017482139350227, -0.0, 5.017482139350227],\n",
       "    [5.017482139350227, 5.017482139350227, 0.0]],\n",
       "   'coords': [[6.294587239316366, 3.740377778163656, 3.740377778163656],\n",
       "    [6.294587239316366, 6.294587239316366, 6.294587239316366],\n",
       "    [3.740377778163656, 6.294587239316366, 3.7403777781636554],\n",
       "    [3.7403777781636554, 3.7403777781636554, 6.294587239316366],\n",
       "    [2.50874, 2.50874, 2.50874],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ca', 'Pt'],\n",
       "   'abc': [7.095788, 7.095788, 7.095788],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.195,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[5.5, 16.8, 16.8, -0.0, 0.0, -0.0],\n",
       "   [16.8, 5.5, 16.8, 0.0, 0.0, -0.0],\n",
       "   [16.8, 16.8, 5.5, -0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, -6.0, -0.0, -0.0],\n",
       "   [0.0, 0.0, -0.0, -0.0, -6.0, -0.0],\n",
       "   [0.0, -0.0, 0.0, -0.0, -0.0, -6.0]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.21681,\n",
       "  'epsx': 180.9049,\n",
       "  'epsy': 180.9049,\n",
       "  'epsz': 180.9049,\n",
       "  'mepsx': 357.5718,\n",
       "  'mepsy': 358.3086,\n",
       "  'mepsz': 356.4005,\n",
       "  'modes': [-72.82,\n",
       "   -59.97,\n",
       "   -54.56,\n",
       "   -53.09,\n",
       "   -50.3,\n",
       "   -47.54,\n",
       "   -42.5,\n",
       "   -36.56,\n",
       "   0.1,\n",
       "   30.62,\n",
       "   42.05,\n",
       "   53.67,\n",
       "   72.12,\n",
       "   84.13,\n",
       "   91.23,\n",
       "   93.78,\n",
       "   94.88,\n",
       "   106.44,\n",
       "   108.84,\n",
       "   130.22],\n",
       "  'magmom_outcar': 0.474,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8543,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64550.xml target='_blank' >JVASP-64550</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.156,\n",
       "  'poisson': 0.76,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64550.zip,https://ndownloader.figshare.com/files/23078486',\n",
       "   'OPT-LOPTICS,JVASP-64550.zip,https://ndownloader.figshare.com/files/24862550',\n",
       "   'OPT-Bandst,JVASP-64550.zip,https://ndownloader.figshare.com/files/23974193',\n",
       "   'TBMBJ,JVASP-64550.zip,https://ndownloader.figshare.com/files/23686532',\n",
       "   'DFT-SCF,JVASP-64550.zip,https://ndownloader.figshare.com/files/23474090'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 13.03,\n",
       "  'shear_modulus_gv': -5.86,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-9642deded5535cee',\n",
       "  'search': '-Ba-Ca-Pt'},\n",
       " {'jid': 'JVASP-49953',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'CaHfO3',\n",
       "  'formation_energy_peratom': -3.67873,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.568,\n",
       "  'atoms': {'lattice_mat': [[5.568038889756683, -0.0, 0.0],\n",
       "    [0.0, 5.747801610740335, 0.0],\n",
       "    [0.0, 0.0, 7.985398091321271]],\n",
       "   'coords': [[0.0719954511245013, 5.45830416051259, 5.989050000000001],\n",
       "    [2.712024548875498, 2.5844041605125887, 5.989050000000001],\n",
       "    [2.856015451124502, 3.1633958394874093, 1.99635],\n",
       "    [5.496044548875498, 0.28949583948741126, 1.99635],\n",
       "    [0.0, 2.8739, 0.0],\n",
       "    [0.0, 2.8739, 3.9927],\n",
       "    [2.78402, 0.0, 0.0],\n",
       "    [2.78402, 0.0, 3.9927],\n",
       "    [4.461397033652125, 4.590223097807257, 0.4377568836159126],\n",
       "    [3.890662966347875, 1.7163230978072572, 3.5549431163840874],\n",
       "    [3.890662966347875, 1.7163230978072572, 0.4377568836159126],\n",
       "    [3.3612255515243024, 0.21703952302434257, 5.989050000000001],\n",
       "    [2.206814448475697, 5.530760476975657, 1.99635],\n",
       "    [1.1066429663478763, 1.157576902192742, 4.430456883615911],\n",
       "    [1.6773770336521237, 4.031476902192742, 4.430456883615911],\n",
       "    [1.1066429663478763, 1.157576902192742, 7.54764311638409],\n",
       "    [4.461397033652125, 4.590223097807257, 3.5549431163840874],\n",
       "    [0.5772055515243029, 2.656860476975657, 1.99635],\n",
       "    [1.6773770336521237, 4.031476902192742, 7.54764311638409],\n",
       "    [4.990834448475698, 3.0909395230243426, 5.989050000000001]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Hf',\n",
       "    'Hf',\n",
       "    'Hf',\n",
       "    'Hf',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.56804, 5.7478, 7.9854],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[275.4, 122.8, 88.9, -0.0, -0.0, 0.0],\n",
       "   [122.8, 315.9, 90.1, 0.0, -0.0, 0.0],\n",
       "   [88.9, 90.1, 310.4, -0.0, 0.0, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 106.6, 0.0, 0.0],\n",
       "   [-0.0, -0.0, 0.0, 0.0, 99.5, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 0.0, 87.9]],\n",
       "  'effective_masses_300K': {'p': [4.46, 6.12, 2.1], 'n': [1.37, 1.12, 0.67]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -6.94724,\n",
       "  'epsx': 4.4128,\n",
       "  'epsy': 4.3975,\n",
       "  'epsz': 4.3336,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.06,\n",
       "   -0.04,\n",
       "   0.03,\n",
       "   85.08,\n",
       "   89.25,\n",
       "   110.63,\n",
       "   113.3,\n",
       "   118.52,\n",
       "   133.14,\n",
       "   144.23,\n",
       "   163.59,\n",
       "   165.44,\n",
       "   169.01,\n",
       "   176.83,\n",
       "   180.99,\n",
       "   181.98,\n",
       "   184.0,\n",
       "   188.21,\n",
       "   189.64,\n",
       "   191.29,\n",
       "   197.85,\n",
       "   213.89,\n",
       "   213.98,\n",
       "   227.44,\n",
       "   238.45,\n",
       "   241.3,\n",
       "   242.48,\n",
       "   246.18,\n",
       "   252.79,\n",
       "   262.57,\n",
       "   265.16,\n",
       "   293.51,\n",
       "   297.15,\n",
       "   311.01,\n",
       "   314.77,\n",
       "   317.01,\n",
       "   328.42,\n",
       "   353.41,\n",
       "   356.67,\n",
       "   362.71,\n",
       "   363.91,\n",
       "   385.94,\n",
       "   396.96,\n",
       "   427.1,\n",
       "   433.8,\n",
       "   440.94,\n",
       "   462.04,\n",
       "   472.13,\n",
       "   484.69,\n",
       "   494.0,\n",
       "   512.78,\n",
       "   517.91,\n",
       "   519.74,\n",
       "   536.29,\n",
       "   575.87,\n",
       "   579.47,\n",
       "   586.11,\n",
       "   725.67,\n",
       "   763.02,\n",
       "   784.13],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -272.50666666666666,\n",
       "  'p-Seebeck': 427.76,\n",
       "  'n-powerfact': 1874.6033333333332,\n",
       "  'p-powerfact': 601.7933333333334,\n",
       "  'ncond': 25719.38666666667,\n",
       "  'pcond': 3345.6200000000003,\n",
       "  'nkappa': 150695670000000.03,\n",
       "  'pkappa': 39438603333333.33,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-49953.xml target='_blank' >JVASP-49953</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 6.928,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': ['FD-ELAST,JVASP-49953.zip,https://ndownloader.figshare.com/files/23071034',\n",
       "   'OPT-LOPTICS,JVASP-49953.zip,https://ndownloader.figshare.com/files/24826775',\n",
       "   'OPT-Bandst,JVASP-49953.zip,https://ndownloader.figshare.com/files/23943401',\n",
       "   'DFT-SCF,JVASP-49953.zip,https://ndownloader.figshare.com/files/23419715'],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 167.26,\n",
       "  'shear_modulus_gv': 98.79,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-754853',\n",
       "  'search': '-Ca-Hf-O'},\n",
       " {'jid': 'JVASP-90816',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'SrAs3',\n",
       "  'formation_energy_peratom': -0.65546,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[1.8455050558605617,\n",
       "     -5.16147115397544,\n",
       "     2.217915725772675],\n",
       "    [6.165626156893936, 0.2872852548935729, 0.5209098724668701],\n",
       "    [-0.9965826479528666, 5.939062316056179, 3.867340715881406]],\n",
       "   'coords': [[4.046262951696932, 2.4193796598290778, 3.6522326997503676],\n",
       "    [2.968297048303067, -1.3544996598290797, 2.953937300249631],\n",
       "    [1.4944875221958935, -4.032965556146581, 1.7833887696709798],\n",
       "    [-0.6455575221958934, 4.810555556146582, 4.301871230329021],\n",
       "    [6.061104680239416, -0.4495392979921648, 3.3815152080586137],\n",
       "    [0.9534553197605844, 1.514419297992166, 3.2246547919413886],\n",
       "    [5.2350127945498794, -3.872206513558181, 2.895015658715359],\n",
       "    [1.779547205450121, 4.937086513558183, 3.711154341284642]],\n",
       "   'elements': ['Sr', 'Sr', 'As', 'As', 'As', 'As', 'As', 'As'],\n",
       "   'abc': [5.913193, 6.194262, 7.156949],\n",
       "   'angles': [93.1341, 124.4105, 72.4393],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 5.84,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[71.8, 23.5, 21.6, 1.1, 6.7, 0.9],\n",
       "   [23.5, 88.8, 24.5, 2.6, -2.2, -4.7],\n",
       "   [21.6, 24.5, 89.7, -3.0, -1.4, 4.4],\n",
       "   [1.1, 2.6, -3.0, 24.1, -4.9, 7.7],\n",
       "   [6.7, -2.2, -1.4, -4.9, 29.5, -3.2],\n",
       "   [0.9, -4.7, 4.4, 7.7, -3.2, 21.8]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -2.78235,\n",
       "  'epsx': 21.3101,\n",
       "  'epsy': 26.7901,\n",
       "  'epsz': 24.482,\n",
       "  'mepsx': 21.0547,\n",
       "  'mepsy': 13.0534,\n",
       "  'mepsz': 22.0137,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90816.xml target='_blank' >JVASP-90816</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.087,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 43.28,\n",
       "  'shear_modulus_gv': 27.13,\n",
       "  'mbj_bandgap': 0.058,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079945',\n",
       "  'search': '-As-Sr'},\n",
       " {'jid': 'JVASP-64958',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'NaBeGe4',\n",
       "  'formation_energy_peratom': 0.45983,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 3.926924663375918, 3.926924663375918],\n",
       "    [3.926924663375918, 0.0, 3.926924663375918],\n",
       "    [3.926924663375918, 3.926924663375918, -0.0]],\n",
       "   'coords': [[1.96346, 1.96346, 1.96346],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.9407129424838248, 4.913123130596213, 2.9407129424838248],\n",
       "    [4.913123130596213, 2.9407129424838248, 2.9407129424838248],\n",
       "    [4.913123130596213, 4.913123130596213, 4.913123130596213],\n",
       "    [2.9407129424838248, 2.9407129424838248, 4.913123130596213]],\n",
       "   'elements': ['Na', 'Be', 'Ge', 'Ge', 'Ge', 'Ge'],\n",
       "   'abc': [5.553504, 5.553504, 5.553504],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 115,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -0.50226,\n",
       "  'epsx': 205.8956,\n",
       "  'epsy': 205.8956,\n",
       "  'epsz': 205.8956,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.5252,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64958.xml target='_blank' >JVASP-64958</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.423,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64958.zip,https://ndownloader.figshare.com/files/24864383',\n",
       "   'OPT-Bandst,JVASP-64958.zip,https://ndownloader.figshare.com/files/23975954',\n",
       "   'DFT-SCF,JVASP-64958.zip,https://ndownloader.figshare.com/files/23489456'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-a96b9756e3a48fa7',\n",
       "  'search': '-Be-Ge-Na'},\n",
       " {'jid': 'JVASP-64686',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4VCl',\n",
       "  'formation_energy_peratom': 0.74862,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.019404823690822, 5.019404823690822],\n",
       "    [5.019404823690822, 0.0, 5.019404823690822],\n",
       "    [5.019404823690822, 5.019404823690822, -0.0]],\n",
       "   'coords': [[6.278068414032828, 3.76073158596721, 3.76073158596721],\n",
       "    [6.278068414032828, 6.278068414032828, 6.278068414032828],\n",
       "    [3.76073158596721, 6.278068414032828, 3.76073158596721],\n",
       "    [3.76073158596721, 3.76073158596721, 6.278068414032828],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.5097, 2.5097, 2.5097]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'V', 'Cl'],\n",
       "   'abc': [7.098504, 7.098504, 7.098504],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.02356,\n",
       "  'epsx': 150.0632,\n",
       "  'epsy': 150.0632,\n",
       "  'epsz': 150.0632,\n",
       "  'mepsx': 154.4974,\n",
       "  'mepsy': 153.6361,\n",
       "  'mepsz': 155.6782,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.4226,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64686.xml target='_blank' >JVASP-64686</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.174,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64686.zip,https://ndownloader.figshare.com/files/24862961',\n",
       "   'OPT-Bandst,JVASP-64686.zip,https://ndownloader.figshare.com/files/23974685',\n",
       "   'TBMBJ,JVASP-64686.zip,https://ndownloader.figshare.com/files/23686631',\n",
       "   'DFT-SCF,JVASP-64686.zip,https://ndownloader.figshare.com/files/23488454'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-bd9931e9edce7537',\n",
       "  'search': '-Ba-Cl-V'},\n",
       " {'jid': 'JVASP-98623',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'KH3SO6',\n",
       "  'formation_energy_peratom': -1.21824,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.391,\n",
       "  'atoms': {'lattice_mat': [[9.060109856078318,\n",
       "     3.82091118769467,\n",
       "     -0.1524287492758543],\n",
       "    [-9.060109856078318, 3.82091118769467, 0.1524287492758543],\n",
       "    [-0.0170775784251634, -0.0, 7.399165301928511]],\n",
       "   'coords': [[-3.2422600247145863, 2.9035532384555203, 0.9492174391299699],\n",
       "    [3.2337200247145863, 2.9035532384555203, 2.75036756087003],\n",
       "    [3.225180024714592, 4.73826676154448, 6.449952560870029],\n",
       "    [-3.2508000247145925, 4.73826676154448, 4.6488024391299705],\n",
       "    [-0.9107155996488652, 1.4190292283577304, 6.8399330156381675],\n",
       "    [-0.9021755996488678, 6.22279077164227, 3.1403480156381742],\n",
       "    [0.8936355996488677, 6.222790771642271, 0.559236984361825],\n",
       "    [0.8431027163424075, 0.91310001880742, 2.7876938610147586],\n",
       "    [-0.8516427163424074, 0.91310001880742, 0.9118911389852419],\n",
       "    [0.885095599648865, 1.4190292283577304, 4.258821984361832],\n",
       "    [0.8345627163423935, 6.728719981192581, 6.487278861014757],\n",
       "    [-0.6776191094467574, 2.443639358003991, 3.3325615488057148],\n",
       "    [0.6690791094467576, 2.443639358003991, 0.36702345119428514],\n",
       "    [0.6605391094467481, 5.198180641996009, 4.0666084511942895],\n",
       "    [-0.6861591094467482, 5.198180641996008, 7.03214654880571],\n",
       "    [-0.860182716342394, 6.728719981192581, 4.611476138985243],\n",
       "    [6.295022660455277, 2.7506102034407456, 0.950389947559073],\n",
       "    [-6.303562660455277, 2.750610203440746, 2.7491950524409283],\n",
       "    [-6.312102660455271, 4.891209796559256, 6.448780052440925],\n",
       "    [6.286482660455271, 4.891209796559256, 4.649974947559075],\n",
       "    [3.376582356710905, 5.531739725039568, 1.7869521136685498],\n",
       "    [3.3680423567109035, 2.1100802749604313, 5.486537113668553],\n",
       "    [-3.393662356710904, 2.1100802749604313, 5.612217886331447],\n",
       "    [5.420371379744426, 3.840291091199497, 0.5505099789301282],\n",
       "    [-0.7478849899396445, 5.909933631646278, 4.067828692348043],\n",
       "    [-5.437451379744428, 3.8015289088005013, 6.848660021069876],\n",
       "    [5.411831379744429, 3.8015289088005018, 4.2500949789301234],\n",
       "    [0.7222649899396444, 5.909933631646278, 7.030926307651956],\n",
       "    [-3.3851223567109043, 5.531739725039568, 1.9126328863314501],\n",
       "    [-5.428911379744426, 3.840291091199497, 3.149075021069869],\n",
       "    [-1.4561391624060291, 0.6605754529538631, 5.305727192934663],\n",
       "    [1.5784873258859726, 4.73938174879631, 3.9869563779759654],\n",
       "    [1.4390591624060265, 6.981244547046138, 2.0934428070653346],\n",
       "    [-1.4475991624060265, 6.981244547046138, 1.6061421929346649],\n",
       "    [-2.4939137521719084, 1.7260905222053633, 3.2958318899456858],\n",
       "    [2.4853737521719084, 1.7260905222053633, 0.4037531100543149],\n",
       "    [2.4768337521719124, 5.915729477794634, 4.103338110054315],\n",
       "    [-2.502453752171913, 5.915729477794634, 6.995416889945685],\n",
       "    [-1.5955673258859684, 2.9024382512036895, 3.4122136220240313],\n",
       "    [1.5870273258859695, 2.90243825120369, 0.2873713779759649],\n",
       "    [-0.7393449899396389, 1.7318863683537173, 0.3682436923480439],\n",
       "    [-1.6041073258859724, 4.73938174879631, 7.111798622024034],\n",
       "    [1.4305191624060292, 0.6605754529538632, 5.793027807065337],\n",
       "    [0.7308049899396388, 1.7318863683537176, 3.3313413076519582]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'K',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [9.834032, 9.834032, 7.39919],\n",
       "   'angles': [88.99, 91.01, 134.2727],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.01657,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '60021',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0673,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98623.xml target='_blank' >JVASP-98623</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.207,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 44,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-697284',\n",
       "  'search': '-H-K-O-S'},\n",
       " {'jid': 'JVASP-75',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'WSe2',\n",
       "  'formation_energy_peratom': -0.54463,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.046,\n",
       "  'atoms': {'lattice_mat': [[1.664339101614746, -2.8827187437906243, 0.0],\n",
       "    [1.664339101614746, 2.8827187437906243, 0.0],\n",
       "    [0.0, 0.0, 13.231734783642617]],\n",
       "   'coords': [[1.66434, -0.9609085884799815, 3.3079325],\n",
       "    [1.66434, 0.9609085884799815, 9.923797500000001],\n",
       "    [1.66434, 0.9609085884799815, 1.6258482950264688],\n",
       "    [1.66434, -0.9609085884799815, 8.2417132950263],\n",
       "    [1.66434, 0.9609085884799815, 4.990016704973476],\n",
       "    [1.66434, -0.9609085884799815, 11.605881704973703]],\n",
       "   'elements': ['W', 'W', 'Se', 'Se', 'Se', 'Se'],\n",
       "   'abc': [3.328679, 3.328679, 13.23173],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 33.21,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[183.7, 40.4, 11.2, 0.0, 0.0, 0.0],\n",
       "   [40.4, 183.7, 11.2, 0.0, 0.0, 0.0],\n",
       "   [11.2, 11.2, 46.0, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 71.7, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 13.7, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 13.7]],\n",
       "  'effective_masses_300K': {'p': [0.82, 0.82, 0.52],\n",
       "   'n': [45.69, 45.69, 27.38]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -5.09339,\n",
       "  'epsx': 15.7868,\n",
       "  'epsy': 15.7868,\n",
       "  'epsz': 10.209,\n",
       "  'mepsx': 14.3245,\n",
       "  'mepsy': 14.325,\n",
       "  'mepsz': 8.9558,\n",
       "  'modes': [-0.06,\n",
       "   -0.04,\n",
       "   -0.01,\n",
       "   19.96,\n",
       "   19.96,\n",
       "   36.43,\n",
       "   166.68,\n",
       "   166.68,\n",
       "   167.99,\n",
       "   167.99,\n",
       "   235.6,\n",
       "   235.6,\n",
       "   235.65,\n",
       "   235.65,\n",
       "   240.1,\n",
       "   243.93,\n",
       "   294.28,\n",
       "   296.59],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 158.86,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '40752,84182',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 15.42411837,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 15.2089076,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 0.21521077,\n",
       "  'max_ir_mode': 294.08,\n",
       "  'min_ir_mode': 236.01,\n",
       "  'n-Seebeck': -617.4499999999999,\n",
       "  'p-Seebeck': 186.72000000000003,\n",
       "  'n-powerfact': 271.6333333333333,\n",
       "  'p-powerfact': 1149.4433333333334,\n",
       "  'ncond': 713.8733333333333,\n",
       "  'pcond': 32575.176666666666,\n",
       "  'nkappa': 17128091000000.0,\n",
       "  'pkappa': 120403439000000.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['W',\n",
       "    'd',\n",
       "    '79.422',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '79.439',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-158.86'],\n",
       "   ['Se',\n",
       "    'f',\n",
       "    '36.865',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '36.866',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-73.731']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-75.xml target='_blank' >JVASP-75</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 79.63,\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 8.939,\n",
       "  'poisson': 0.22,\n",
       "  'raw_files': ['FD-ELAST,JVASP-75.zip,https://ndownloader.figshare.com/files/22974836',\n",
       "   'DFPT,JVASP-75.zip,https://ndownloader.figshare.com/files/22941476',\n",
       "   'OPT-LOPTICS,JVASP-75.zip,https://ndownloader.figshare.com/files/24034400',\n",
       "   'OPT-Bandst,JVASP-75.zip,https://ndownloader.figshare.com/files/23711885',\n",
       "   'TBMBJ,JVASP-75.zip,https://ndownloader.figshare.com/files/23570048',\n",
       "   'DFT-SCF,JVASP-75.zip,https://ndownloader.figshare.com/files/23125433'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 59.89,\n",
       "  'shear_modulus_gv': 43.19,\n",
       "  'mbj_bandgap': 1.436,\n",
       "  'hse_gap': 1.42,\n",
       "  'reference': 'mp-1821',\n",
       "  'search': '-Se-W'},\n",
       " {'jid': 'JVASP-64616',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4LiGa',\n",
       "  'formation_energy_peratom': 0.41076,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.149359721977099, 5.149359721977099],\n",
       "    [5.149359721977099, -0.0, 5.149359721977099],\n",
       "    [5.149359721977099, 5.149359721977099, -0.0]],\n",
       "   'coords': [[6.42359744269944, 3.875117407940573, 3.875117407940573],\n",
       "    [6.42359744269944, 6.42359744269944, 6.42359744269944],\n",
       "    [3.875117407940573, 6.42359744269944, 3.875117407940573],\n",
       "    [3.875117407940573, 3.875117407940573, 6.42359744269944],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.57468, 2.57468, 2.57468]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Li', 'Ga'],\n",
       "   'abc': [7.282295, 7.282295, 7.282295],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': 0.57091,\n",
       "  'epsx': 162.921,\n",
       "  'epsy': 162.921,\n",
       "  'epsz': 162.921,\n",
       "  'mepsx': 208.1866,\n",
       "  'mepsy': 210.5441,\n",
       "  'mepsz': 208.8415,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.5611,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64616.xml target='_blank' >JVASP-64616</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.806,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64616.zip,https://ndownloader.figshare.com/files/24862778',\n",
       "   'OPT-Bandst,JVASP-64616.zip,https://ndownloader.figshare.com/files/23974430',\n",
       "   'TBMBJ,JVASP-64616.zip,https://ndownloader.figshare.com/files/23686586',\n",
       "   'DFT-SCF,JVASP-64616.zip,https://ndownloader.figshare.com/files/23474237'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-a994acba34b5b46f',\n",
       "  'search': '-Ba-Ga-Li'},\n",
       " {'jid': 'JVASP-64337',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4HgBi',\n",
       "  'formation_energy_peratom': 0.08848,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 5.039230912430502, 5.039230912430502],\n",
       "    [5.039230912430502, 0.0, 5.039230912430502],\n",
       "    [5.039230912430502, 5.039230912430502, -0.0]],\n",
       "   'coords': [[6.28695173194741, 3.7915133072825777, 3.7915133072825777],\n",
       "    [6.28695173194741, 6.28695173194741, 6.28695173194741],\n",
       "    [3.7915133072825777, 6.28695173194741, 3.7915133072825777],\n",
       "    [3.7915133072825777, 3.7915133072825777, 6.28695173194741],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.519615, 2.519615, 2.519615]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Hg', 'Bi'],\n",
       "   'abc': [7.126547, 7.126547, 7.126547],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.4795,\n",
       "  'epsx': 138.8282,\n",
       "  'epsy': 138.8282,\n",
       "  'epsz': 138.8282,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6947,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64337.xml target='_blank' >JVASP-64337</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.221,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64337.zip,https://ndownloader.figshare.com/files/24861884',\n",
       "   'OPT-Bandst,JVASP-64337.zip,https://ndownloader.figshare.com/files/23978180',\n",
       "   'TBMBJ,JVASP-64337.zip,https://ndownloader.figshare.com/files/23686364',\n",
       "   'DFT-SCF,JVASP-64337.zip,https://ndownloader.figshare.com/files/23473385'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-3bb5b0ddbf816325',\n",
       "  'search': '-Ba-Bi-Hg'},\n",
       " {'jid': 'JVASP-90586',\n",
       "  'spg_number': '74',\n",
       "  'spg_symbol': 'Imma',\n",
       "  'formula': 'LiMg',\n",
       "  'formation_energy_peratom': -0.06907,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[10.801435545613629, 0.0, 0.2327850249733547],\n",
       "    [0.0, 3.450156777562493, 0.0],\n",
       "    [-2.2731501255504405, 0.0, 4.290396813181622]],\n",
       "   'coords': [[7.9633879036974085, 1.72508, 2.8489539945543902],\n",
       "    [5.965622096302591, 0.0, 1.7906310054456103],\n",
       "    [2.562667903697411, 0.0, 2.73255899455439],\n",
       "    [0.5649020963025901, 1.72508, 1.6742360054456102],\n",
       "    [4.68817842551107, 1.72508, 3.860973629479047],\n",
       "    [9.24083157448893, 0.0, 0.778611370520953],\n",
       "    [-0.71254157448893, 0.0, 3.7445786294790473],\n",
       "    [3.840111574488929, 1.72508, 0.662216370520953]],\n",
       "   'elements': ['Li', 'Li', 'Li', 'Li', 'Mg', 'Mg', 'Mg', 'Mg'],\n",
       "   'abc': [10.803948, 3.45016, 4.855383],\n",
       "   'angles': [90.0, 116.681, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 85,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': 0.03522,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0453,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90586.xml target='_blank' >JVASP-90586</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '74',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 1.283,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1094568',\n",
       "  'search': '-Li-Mg'},\n",
       " {'jid': 'JVASP-63930',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4VZn',\n",
       "  'formation_energy_peratom': 1.05384,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.995305749731112, 4.995305749731112],\n",
       "    [4.995305749731112, -0.0, 4.995305749731112],\n",
       "    [4.995305749731112, 4.995305749731112, -0.0]],\n",
       "   'coords': [[6.2430179577108165, 3.747597046979124, 3.747597046979124],\n",
       "    [6.2430179577108165, 6.2430179577108165, 6.2430179577108165],\n",
       "    [3.747597046979124, 6.2430179577108165, 3.747597046979124],\n",
       "    [3.747597046979124, 3.747597046979124, 6.2430179577108165],\n",
       "    [2.497655, 2.497655, 2.497655],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'V', 'Zn'],\n",
       "   'abc': [7.064435, 7.064435, 7.064435],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.119,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.65377,\n",
       "  'epsx': 217.5121,\n",
       "  'epsy': 217.5121,\n",
       "  'epsz': 217.5121,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': -0.11599999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.156,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63930.xml target='_blank' >JVASP-63930</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.434,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63930.zip,https://ndownloader.figshare.com/files/24865412',\n",
       "   'OPT-Bandst,JVASP-63930.zip,https://ndownloader.figshare.com/files/23976260',\n",
       "   'DFT-SCF,JVASP-63930.zip,https://ndownloader.figshare.com/files/23471573'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-2f3cf9110d84ce5e',\n",
       "  'search': '-Ba-V-Zn'},\n",
       " {'jid': 'JVASP-64110',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4SiSn',\n",
       "  'formation_energy_peratom': 0.35514,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.91542173771553, 4.91542173771553],\n",
       "    [4.91542173771553, 0.0, 4.91542173771553],\n",
       "    [4.91542173771553, 4.91542173771553, -0.0]],\n",
       "   'coords': [[6.142375964652828, 3.688468950767162, 3.688468950767162],\n",
       "    [6.142375964652828, 6.142375964652828, 6.142375964652828],\n",
       "    [3.688468950767162, 6.142375964652828, 3.688468950767162],\n",
       "    [3.688468950767162, 3.688468950767162, 6.142375964652828],\n",
       "    [2.45771, 2.45771, 2.45771],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Si', 'Sn'],\n",
       "   'abc': [6.951454, 6.951454, 6.951454],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.21559,\n",
       "  'epsx': 145.8568,\n",
       "  'epsy': 145.8568,\n",
       "  'epsz': 145.8568,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8972,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64110.xml target='_blank' >JVASP-64110</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.866,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64110.zip,https://ndownloader.figshare.com/files/24861143',\n",
       "   'OPT-Bandst,JVASP-64110.zip,https://ndownloader.figshare.com/files/23977394',\n",
       "   'DFT-SCF,JVASP-64110.zip,https://ndownloader.figshare.com/files/23472518'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ee5a5b16a51d240d',\n",
       "  'search': '-Ba-Si-Sn'},\n",
       " {'jid': 'JVASP-86105',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'Bi2Te3',\n",
       "  'formation_energy_peratom': 0.00814,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.274650382426439,\n",
       "     -0.1128941782683512,\n",
       "     8.783286635037765],\n",
       "    [1.9343606322531857, 3.813610882616394, 8.783286639914659],\n",
       "    [-0.1894120108730302, -0.1128941866606651, 9.766417291914262]],\n",
       "   'coords': [[1.1671671115404598, 0.6956603724272836, 5.299717365932628],\n",
       "    [3.5882798409894785, 2.1387032463641753, 16.293184414014192],\n",
       "    [5.990441528669067, 3.5704508322565585, 27.200601086517402],\n",
       "    [2.3777849530743187, 1.4172184510925787, 10.796730035534347],\n",
       "    [4.7846365657266405, 2.851761347859386, 21.725442098001274]],\n",
       "   'elements': ['Bi', 'Bi', 'Te', 'Te', 'Te'],\n",
       "   'abc': [9.768908, 9.768907, 9.768909],\n",
       "   'angles': [27.0604, 27.0605, 27.0605],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 100,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.20013,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '20289',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2469,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86105.xml target='_blank' >JVASP-86105</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 7.813,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86105.zip,https://ndownloader.figshare.com/files/25258154',\n",
       "   'OPT-Bandst,JVASP-86105.zip,https://ndownloader.figshare.com/files/24011114',\n",
       "   'DFT-SCF,JVASP-86105.zip,https://ndownloader.figshare.com/files/23566697'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568390',\n",
       "  'search': '-Bi-Te'},\n",
       " {'jid': 'JVASP-64278',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'KBaZr',\n",
       "  'formation_energy_peratom': 1.37274,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.305853257198316, 4.305853257198316],\n",
       "    [4.305853257198316, 0.0, 4.305853257198316],\n",
       "    [4.305853257198316, 4.305853257198316, 0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [6.458775000000001, 6.458775000000001, 6.458775000000001],\n",
       "    [4.30585, 4.30585, 4.30585]],\n",
       "   'elements': ['K', 'Ba', 'Zr'],\n",
       "   'abc': [6.089391, 6.089391, 6.089391],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.457,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.02178,\n",
       "  'epsx': 106.1057,\n",
       "  'epsy': 106.1057,\n",
       "  'epsz': 106.1057,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 2.0909999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.3756,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64278.xml target='_blank' >JVASP-64278</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 2.784,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64278.zip,https://ndownloader.figshare.com/files/24861680',\n",
       "   'OPT-Bandst,JVASP-64278.zip,https://ndownloader.figshare.com/files/23978084',\n",
       "   'DFT-SCF,JVASP-64278.zip,https://ndownloader.figshare.com/files/23473139'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-29ad1b504a383ed5',\n",
       "  'search': '-Ba-K-Zr'},\n",
       " {'jid': 'JVASP-91995',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'PaZn3',\n",
       "  'formation_energy_peratom': -0.06982,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.308306269051304, -2.6294233e-09, 0.0],\n",
       "    [-3.1541541391124275, 5.463154788474211, -0.0],\n",
       "    [0.0, 0.0, 4.357721389085478]],\n",
       "   'coords': [[1.7918003022986777e-07, 3.6421018210499825, 3.2682812845599907],\n",
       "    [3.1541566666600005, 1.8210427157999922, 1.0894256422800108],\n",
       "    [-1.7457093611446601, 4.649986987823206, 1.0894256422800108],\n",
       "    [3.15416166571144, 3.8368294388003368, 3.2682812845599907],\n",
       "    [1.4084389731538762, 0.8131684753228804, 3.2682812845599907],\n",
       "    [4.899872515304696, 0.8131684753267795, 3.2682812845599907],\n",
       "    [1.4884485953310664e-06, 1.626326024349649, 1.0894256422800108],\n",
       "    [1.7457178726961302, 4.649986987827104, 1.0894256422800108]],\n",
       "   'elements': ['Pa', 'Pa', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'],\n",
       "   'abc': [6.30831, 6.308302, 4.35772],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -0.08652,\n",
       "  'epsx': 178.1507,\n",
       "  'epsy': 178.1509,\n",
       "  'epsz': 150.0706,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91995.xml target='_blank' >JVASP-91995</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 9.448,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-862865',\n",
       "  'search': '-Pa-Zn'},\n",
       " {'jid': 'JVASP-37701',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'Y3Sn',\n",
       "  'formation_energy_peratom': -0.42732,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.4016361607723735, -5.891805937364463, -0.0],\n",
       "    [3.4016361607723735, 5.891805937364463, -0.0],\n",
       "    [0.0, -0.0, 5.575165523317342]],\n",
       "   'coords': [[5.054547225497582, 1.0096268431802915, 1.3937925],\n",
       "    [3.4016399999999996, 3.8725445300193604, 1.3937925],\n",
       "    [1.7487327745024168, 1.0096268431802926, 1.3937925],\n",
       "    [1.7487327745024168, -1.0096268431802924, 4.1813775],\n",
       "    [3.4016399999999996, -3.872544530019361, 4.1813775],\n",
       "    [5.054547225497582, -1.0096268431802917, 4.1813775],\n",
       "    [3.40164, 1.9639405945399622, 4.1813775],\n",
       "    [3.40164, -1.9639405945399622, 1.3937925]],\n",
       "   'elements': ['Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Sn', 'Sn'],\n",
       "   'abc': [6.803277, 6.803277, 5.57517],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.596,\n",
       "  'spillage': 0.286,\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 0.0689,\n",
       "  'maxdiff_bz': 0.0744,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.47158,\n",
       "  'epsx': 169.6232,\n",
       "  'epsy': 169.6232,\n",
       "  'epsz': 114.3116,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.1400000000000001,\n",
       "  'max_efg': 13.637,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 10.520000000000001,\n",
       "  'p-Seebeck': 9.84,\n",
       "  'n-powerfact': 203.22,\n",
       "  'p-powerfact': 188.31000000000003,\n",
       "  'ncond': 1241498.9333333333,\n",
       "  'pcond': 1245205.0466666666,\n",
       "  'nkappa': 1600521533333333.8,\n",
       "  'pkappa': 1606197200000000.0,\n",
       "  'ehull': 0.1063,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Y',\n",
       "    'h',\n",
       "    '7.229',\n",
       "    '-0.712',\n",
       "    '-0.0',\n",
       "    '-0.712',\n",
       "    '6.408',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-13.637'],\n",
       "   ['Sn',\n",
       "    'd',\n",
       "    '-3.642',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-3.644',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '7.286']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37701.xml target='_blank' >JVASP-37701</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 5.728,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-37701.zip,https://ndownloader.figshare.com/files/24291440',\n",
       "   'OPT-Bandst,JVASP-37701.zip,https://ndownloader.figshare.com/files/23911736',\n",
       "   'DFT-SCF,JVASP-37701.zip,https://ndownloader.figshare.com/files/23355071'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-982243',\n",
       "  'search': '-Sn-Y'},\n",
       " {'jid': 'JVASP-64022',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CrCo',\n",
       "  'formation_energy_peratom': 1.20808,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.951019438019404, 4.951019438019404],\n",
       "    [4.951019438019404, 0.0, 4.951019438019404],\n",
       "    [4.951019438019404, 4.951019438019404, 0.0]],\n",
       "   'coords': [[6.184085882134749, 3.717949166845193, 3.717949166845193],\n",
       "    [6.184085882134749, 6.184085882134749, 6.184085882134749],\n",
       "    [3.717949166845193, 6.184085882134749, 3.717949166845193],\n",
       "    [3.717949166845193, 3.717949166845193, 6.184085882134749],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.47551, 2.47551, 2.47551]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Cr', 'Co'],\n",
       "   'abc': [7.0018, 7.0018, 7.0018],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 5.852,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.36663,\n",
       "  'epsx': 237.7238,\n",
       "  'epsy': 237.7238,\n",
       "  'epsz': 237.7238,\n",
       "  'mepsx': 322.8279,\n",
       "  'mepsy': 318.7085,\n",
       "  'mepsz': 332.1233,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 5.611,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.2134,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64022.xml target='_blank' >JVASP-64022</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.517,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64022.zip,https://ndownloader.figshare.com/files/24865604',\n",
       "   'OPT-Bandst,JVASP-64022.zip,https://ndownloader.figshare.com/files/23976833',\n",
       "   'TBMBJ,JVASP-64022.zip,https://ndownloader.figshare.com/files/23686124',\n",
       "   'DFT-SCF,JVASP-64022.zip,https://ndownloader.figshare.com/files/23471996'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-9128ee956441fa75',\n",
       "  'search': '-Ba-Co-Cr'},\n",
       " {'jid': 'JVASP-65113',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BeCd4Rh',\n",
       "  'formation_energy_peratom': 0.53006,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 3.8636589213346437, 3.8636589213346437],\n",
       "    [3.8636589213346437, 0.0, 3.8636589213346437],\n",
       "    [3.8636589213346437, 3.8636589213346437, -0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.828461555738719, 2.8988545806013173, 2.8988545806013173],\n",
       "    [4.828461555738719, 4.828461555738719, 4.828461555738719],\n",
       "    [2.8988545806013173, 4.828461555738719, 2.8988545806013173],\n",
       "    [2.8988545806013173, 2.8988545806013173, 4.828461555738719],\n",
       "    [1.93183, 1.93183, 1.93183]],\n",
       "   'elements': ['Be', 'Cd', 'Cd', 'Cd', 'Cd', 'Rh'],\n",
       "   'abc': [5.46404, 5.46404, 5.46404],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': 1.16613,\n",
       "  'epsx': 73.5101,\n",
       "  'epsy': 73.5101,\n",
       "  'epsz': 73.5101,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7364,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65113.xml target='_blank' >JVASP-65113</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 8.084,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-65113.zip,https://ndownloader.figshare.com/files/24891242',\n",
       "   'OPT-Bandst,JVASP-65113.zip,https://ndownloader.figshare.com/files/23977097',\n",
       "   'DFT-SCF,JVASP-65113.zip,https://ndownloader.figshare.com/files/23490065'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-54cd3a271354a8bb',\n",
       "  'search': '-Be-Cd-Rh'},\n",
       " {'jid': 'JVASP-97444',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'SiO2',\n",
       "  'formation_energy_peratom': -2.85438,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.205,\n",
       "  'atoms': {'lattice_mat': [[6.6779609118999534, -0.5608251676225525, 0.0],\n",
       "    [-1.0791318116501878, 6.61401287123504, -0.0],\n",
       "    [-0.0, 0.0, 9.1837422659651]],\n",
       "   'coords': [[3.5443218993106016, 5.754806240490222, 3.8147609128072095],\n",
       "    [5.461343559190889, 3.9816769249707873, 8.406630912807207],\n",
       "    [2.054508100689393, 0.2983737595097812, 8.406630912807207],\n",
       "    [3.5443218993106016, 5.754806240490222, 0.7771090871927889],\n",
       "    [2.054508100689393, 0.2983737595097812, 5.368979087192792],\n",
       "    [0.13748644080910916, 2.071503075029216, 3.8147609128072095],\n",
       "    [5.461343559190889, 3.9816769249707873, 5.368979087192792],\n",
       "    [0.13748644080910916, 2.071503075029216, 0.7771090871927889],\n",
       "    [3.33898, -0.280415, 0.0],\n",
       "    [3.125729934882528, 5.345868004122091, 2.295935],\n",
       "    [0.5125880093091777, 2.5206673028151063, 2.295935],\n",
       "    [5.774614629905769, 0.2747099366052083, 3.7712224631287374],\n",
       "    [4.107057394071023, 4.440348729600988, 0.0],\n",
       "    [-0.17578462990577068, 5.778470063394786, 8.36309246312874],\n",
       "    [1.4917726059289769, 1.6128312703990084, 4.59187],\n",
       "    [4.107057394071023, 4.440348729600988, 4.59187],\n",
       "    [5.086241990690826, 3.53251269718489, 6.887805],\n",
       "    [2.4731000651174697, 0.7073119958779086, 6.887805],\n",
       "    [3.33898, -0.280415, 4.59187],\n",
       "    [5.774614629905769, 0.2747099366052083, 0.8206475368712594],\n",
       "    [-0.17578462990577, 5.778470063394786, 5.41251753687126],\n",
       "    [1.4917726059289769, 1.6128312703990084, 0.0],\n",
       "    [-0.539565, 3.307005, 4.59187],\n",
       "    [-0.539565, 3.307005, 0.0]],\n",
       "   'elements': ['Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.701468, 6.701466, 9.18374],\n",
       "   'angles': [90.0, 90.0, 104.0672],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.38257,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '170497',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0469,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97444.xml target='_blank' >JVASP-97444</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 1.995,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-560527',\n",
       "  'search': '-O-Si'},\n",
       " {'jid': 'JVASP-88165',\n",
       "  'spg_number': '74',\n",
       "  'spg_symbol': 'Imma',\n",
       "  'formula': 'MgB12C2',\n",
       "  'formation_energy_peratom': -0.18454,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.414,\n",
       "  'atoms': {'lattice_mat': [[5.132387925045495,\n",
       "     -4.099743e-10,\n",
       "     2.2810217373552293],\n",
       "    [2.0254679190919855, 6.170700945773071, 2.357166627608559],\n",
       "    [0.0024002287996025, -0.000583943582223, 6.909145375494234]],\n",
       "   'coords': [[1.510548955597865, 0.6898794369954436, 3.5157561168161857],\n",
       "    [5.649711044402137, 5.480240563004557, 8.031583883183815],\n",
       "    [1.1771213447766464, 0.8456522527315422, 0.9511501936463184],\n",
       "    [4.572238093138183, 0.9050182229638489, 3.541391911432361],\n",
       "    [2.330119261959016, 5.577545762535041, 3.9052075262592245],\n",
       "    [3.1026584292141544, 4.242290704202222, 6.848008192277266],\n",
       "    [5.211225974389331, 1.697228968666822, 9.018181159202655],\n",
       "    [5.8046645841655815, 5.577545762535061, 5.44942130792031],\n",
       "    [1.3555954158344172, 0.592574237464941, 6.097918692079692],\n",
       "    [4.533907853948016, 4.47204203916911, 5.861144931706257],\n",
       "    [1.8749423293729541, 3.288930464441513, 6.01070498110492],\n",
       "    [2.6263521460519836, 1.6980779608308907, 5.686195068293744],\n",
       "    [1.9490340256106684, 4.472891031333177, 2.5291588407973435],\n",
       "    [5.983138655223353, 5.324467747268458, 10.596189806353683],\n",
       "    [4.284196823845416, 1.6980779608308714, 6.423001286632657],\n",
       "    [4.057601570785848, 1.9278292957977787, 4.699331807722734],\n",
       "    [2.6133976640571546, 2.8811895355584194, 4.349136996845745],\n",
       "    [2.922243447824202, 2.5428525966475037, 7.253933159614992],\n",
       "    [2.8760631761545836, 4.4720420391691285, 5.124338713367341],\n",
       "    [3.522668661793245, 5.324467747268524, 9.50266782840302],\n",
       "    [5.285317670627045, 2.8811895355584833, 5.5366350188950815],\n",
       "    [3.637591338206756, 0.8456522527314762, 2.044672171596982],\n",
       "    [4.830140738040984, 0.5925742374649602, 7.642132473740775],\n",
       "    [4.238016552175797, 3.6272674033524974, 4.293406840385008],\n",
       "    [4.546862335942844, 3.28893046444158, 7.198203003154253],\n",
       "    [2.5880219068618167, 5.265101777036153, 8.005948088567639],\n",
       "    [5.383644483135066, 3.2878623912287277, 8.630241526165628],\n",
       "    [4.835499377937979, 4.377280747843743, 9.863590966122004],\n",
       "    [1.776615516864934, 2.882257608771273, 2.917098473834372],\n",
       "    [2.3247606220620205, 1.7928392521562573, 1.6837490338779961]],\n",
       "   'elements': ['Mg',\n",
       "    'Mg',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C'],\n",
       "   'abc': [5.616447, 6.909147, 6.90915],\n",
       "   'angles': [70.0504, 66.018, 66.0179],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.94697,\n",
       "  'epsx': 7.8556,\n",
       "  'epsy': 8.0058,\n",
       "  'epsz': 7.9141,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '416801',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88165.xml target='_blank' >JVASP-88165</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '74',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 2.703,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-88165.zip,https://ndownloader.figshare.com/files/23569511'],\n",
       "  'nat': 30,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568803',\n",
       "  'search': '-B-C-Mg'},\n",
       " {'jid': 'JVASP-86852',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'CaCdAu',\n",
       "  'formation_energy_peratom': -0.70078,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.337929536583141, -0.0, 0.0],\n",
       "    [-0.0, 7.3745237691575, 0.0],\n",
       "    [0.0, 0.0, 8.90510371472876]],\n",
       "   'coords': [[1.0844825, 4.0351747441615515, 7.281739247161583],\n",
       "    [3.2534475, 7.026605255838449, 2.8291892471615863],\n",
       "    [3.2534475, 3.3393452558384475, 1.623360752838414],\n",
       "    [1.0844825, 0.3479147441615514, 6.075910752838416],\n",
       "    [3.2534475, 2.648606370190289, 4.984965226636855],\n",
       "    [1.0844825, 4.725913629809711, 3.9201347733631424],\n",
       "    [1.0844825, 1.0386536298097104, 0.5324152266368559],\n",
       "    [3.2534475, 6.335866370190289, 8.372684773363144],\n",
       "    [1.0844825, 5.472428934695591, 1.1579685347479052],\n",
       "    [1.0844825, 1.7851689346955906, 3.2945814652520924],\n",
       "    [3.2534475, 1.9020910653044094, 7.74713146525203],\n",
       "    [3.2534475, 5.58935106530441, 5.6105185347479685]],\n",
       "   'elements': ['Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Au',\n",
       "    'Au',\n",
       "    'Au',\n",
       "    'Au'],\n",
       "   'abc': [4.33793, 7.37452, 8.9051],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 110,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.14528,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '420574',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86852.xml target='_blank' >JVASP-86852</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 8.148,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-86852.zip,https://ndownloader.figshare.com/files/24010754',\n",
       "   'DFT-SCF,JVASP-86852.zip,https://ndownloader.figshare.com/files/23568500'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-569628',\n",
       "  'search': '-Au-Ca-Cd'},\n",
       " {'jid': 'JVASP-48170',\n",
       "  'spg_number': '10',\n",
       "  'spg_symbol': 'P2/m',\n",
       "  'formula': 'FeOF',\n",
       "  'formation_energy_peratom': -1.70084,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.589959301088131, 0.0040327262968028],\n",
       "    [2.8794685373812072, 0.0, 0.0],\n",
       "    [0.0, -0.6564085759864746, -14.00653675876977]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [0.0, 3.9423914764296892, -9.451248339121435],\n",
       "    [0.0, -0.008841476429686045, -4.551261660878564],\n",
       "    [1.439735, 1.3430420076209262, -11.793977539913909],\n",
       "    [1.439735, 1.9667749999999997, -7.001255],\n",
       "    [1.439735, 2.590507992379074, -2.2085324600860905],\n",
       "    [1.439735, 0.22632907608692476, -13.181831426529692],\n",
       "    [0.0, 0.5715086495414343, -10.957354052722053],\n",
       "    [0.0, 1.1522091529262626, -6.0811731808979355],\n",
       "    [0.0, 2.781340847073736, -7.921336819102065],\n",
       "    [0.0, 3.362041350458565, -3.045155947277944],\n",
       "    [1.439735, 3.7072209239130753, -0.8206785734703134],\n",
       "    [1.439735, 2.793314939987808, -10.401215960484887],\n",
       "    [1.439735, 3.4779186853134676, -5.444431415799485],\n",
       "    [0.0, 2.5128269339140106, -12.632606319325838],\n",
       "    [0.0, 1.420723066085988, -1.3699036806741574],\n",
       "    [1.439735, 0.4556313146865354, -8.55807858420051],\n",
       "    [1.439735, 1.1402350600121938, -3.6012940395151136]],\n",
       "   'elements': ['Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.589962, 2.87947, 14.021913],\n",
       "   'angles': [90.0, 92.7335, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -4.22779,\n",
       "  'epsx': 112.4554,\n",
       "  'epsy': 91.2815,\n",
       "  'epsz': 156.4169,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 15.216000000000003,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -4.103333333333333,\n",
       "  'p-Seebeck': -2.6799999999999993,\n",
       "  'n-powerfact': 201.0,\n",
       "  'p-powerfact': 188.86666666666667,\n",
       "  'ncond': 125916.28000000001,\n",
       "  'pcond': 125172.66666666667,\n",
       "  'nkappa': 258775950000000.0,\n",
       "  'pkappa': 258722793333333.34,\n",
       "  'ehull': 0.1401,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48170.xml target='_blank' >JVASP-48170</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '10',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.889,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-48170.zip,https://ndownloader.figshare.com/files/24826166',\n",
       "   'OPT-Bandst,JVASP-48170.zip,https://ndownloader.figshare.com/files/23941823',\n",
       "   'DFT-SCF,JVASP-48170.zip,https://ndownloader.figshare.com/files/23430629'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763436',\n",
       "  'search': '-F-Fe-O'},\n",
       " {'jid': 'JVASP-5506',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'AuSeCl7',\n",
       "  'formation_energy_peratom': -0.30824,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.665,\n",
       "  'atoms': {'lattice_mat': [[0.0, 8.376472825804067, 0.0325250867446214],\n",
       "    [9.991075587356384, 0.0, 0.0],\n",
       "    [0.0, -3.859421289975577, -11.602832182549186]],\n",
       "   'coords': [[0.7961324119283022, 2.855656822001137, -10.942814949197146],\n",
       "    [5.791672411928301, -0.26831682200114004, -6.428900050802855],\n",
       "    [9.194947588071699, 1.6613931779988627, -0.6274850508028461],\n",
       "    [4.1994075880717, 4.7853668220011345, -5.141399949197155],\n",
       "    [7.048009323953001, 6.330230684219847, -0.010341786354934808],\n",
       "    [2.0524693239530016, 0.11652931578015281, -5.758543213645067],\n",
       "    [2.9430706760470016, -1.8131806842198437, -11.559958213645057],\n",
       "    [7.938610676046999, 4.4005206842198445, -5.811756786354944],\n",
       "    [2.519274655400215, 7.647758022754453, -0.5873921536730226],\n",
       "    [2.9930472558205654, 5.056223181488955, -3.2039687742806366],\n",
       "    [7.988587255820569, 1.3905368185110418, -2.564916225719364],\n",
       "    [6.998032744179431, -0.5391731814889575, -8.366331225719362],\n",
       "    [2.0024927441794307, 3.1265131814889537, -9.00538377428064],\n",
       "    [9.494958039210557, 4.583384811753874, -4.255284725067392],\n",
       "    [0.4961219607894489, -0.06633481175386964, -7.315015274932602],\n",
       "    [4.49941803921055, 1.8633751882461294, -1.5136002749326045],\n",
       "    [7.514814655400217, -1.2009980227544501, -5.181492846326978],\n",
       "    [9.107882337127615, 4.957791283859888, -7.58923498771531],\n",
       "    [4.112342337127612, -2.370451283859888, -9.782480012284692],\n",
       "    [5.491661960789442, 2.6536748117538718, -10.0566997250674],\n",
       "    [7.471805344599783, -3.130708022754452, -10.982907846326984],\n",
       "    [0.4068820372399625, -1.8633325313652986, -10.244458055651647],\n",
       "    [9.58419796276004, 6.380382531365299, -1.3258419443483596],\n",
       "    [4.5886579627600375, 0.06637746863470292, -4.443043055651642],\n",
       "    [0.883197662872389, -0.440741283859889, -3.9810650122846933],\n",
       "    [5.402422037239959, 4.450672531365301, -7.127256944348354],\n",
       "    [9.070449267739415, 1.905617633724171, -9.707038104480842],\n",
       "    [4.074909267739414, 0.6817223662758237, -7.664676895519158],\n",
       "    [0.9206307322605869, 2.6114323662758228, -1.8632618955191607],\n",
       "    [5.916170732260586, 3.8353276337241713, -3.905623104480842],\n",
       "    [8.095757600397006, 2.2123862259133245, -6.119897728211119],\n",
       "    [3.1002176003970088, 0.37495377408667685, -11.251817271788882],\n",
       "    [1.895322399602992, 2.3046637740866784, -5.450402271788876],\n",
       "    [6.8908623996029945, 4.142096225913322, -0.31848272821112383],\n",
       "    [2.4762653445997853, 5.718048022754455, -6.388807153673017],\n",
       "    [5.8787376628723855, 6.887501283859888, -1.7878199877153105]],\n",
       "   'elements': ['Au',\n",
       "    'Au',\n",
       "    'Au',\n",
       "    'Au',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Se',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl'],\n",
       "   'abc': [8.376533, 9.99108, 12.227869],\n",
       "   'angles': [90.0, 108.6211, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 14.91,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [20.46, 30.29, 8.98],\n",
       "   'n': [36.76, 96.52, 46.28]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -0.67978,\n",
       "  'epsx': 5.9518,\n",
       "  'epsy': 5.039,\n",
       "  'epsz': 6.1688,\n",
       "  'mepsx': 4.3397,\n",
       "  'mepsy': 3.6294,\n",
       "  'mepsz': 4.612,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '62511',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -374.36000000000007,\n",
       "  'p-Seebeck': 367.60999999999996,\n",
       "  'n-powerfact': 85.07666666666667,\n",
       "  'p-powerfact': 105.67333333333335,\n",
       "  'ncond': 479.51,\n",
       "  'pcond': 791.3966666666666,\n",
       "  'nkappa': 5225060950000.0,\n",
       "  'pkappa': 6928185166666.667,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '0D-bulk',\n",
       "  'efg': [['Au',\n",
       "    'e',\n",
       "    '-48.288',\n",
       "    '-119.548',\n",
       "    '-19.181',\n",
       "    '-119.548',\n",
       "    '155.895',\n",
       "    '33.668',\n",
       "    '-19.181',\n",
       "    '33.668',\n",
       "    '-107.606'],\n",
       "   ['Se',\n",
       "    'e',\n",
       "    '-97.356',\n",
       "    '-78.321',\n",
       "    '-34.612',\n",
       "    '-78.321',\n",
       "    '40.858',\n",
       "    '-8.133',\n",
       "    '-34.612',\n",
       "    '-8.133',\n",
       "    '56.498'],\n",
       "   ['Cl',\n",
       "    'e',\n",
       "    '-170.841',\n",
       "    '27.849',\n",
       "    '-3.265',\n",
       "    '27.849',\n",
       "    '336.364',\n",
       "    '75.36',\n",
       "    '-3.265',\n",
       "    '75.36',\n",
       "    '-165.523']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-5506.xml target='_blank' >JVASP-5506</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.59,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-5506.zip,https://ndownloader.figshare.com/files/24041315',\n",
       "   'OPT-Bandst,JVASP-5506.zip,https://ndownloader.figshare.com/files/23724134',\n",
       "   'TBMBJ,JVASP-5506.zip,https://ndownloader.figshare.com/files/23572193',\n",
       "   'DFT-SCF,JVASP-5506.zip,https://ndownloader.figshare.com/files/23132693'],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 2.382,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-28372',\n",
       "  'search': '-Au-Cl-Se'},\n",
       " {'jid': 'JVASP-98108',\n",
       "  'spg_number': '2',\n",
       "  'spg_symbol': 'P-1',\n",
       "  'formula': 'RbPrP3HO10',\n",
       "  'formation_energy_peratom': -2.51511,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.513,\n",
       "  'atoms': {'lattice_mat': [[6.835510336516506,\n",
       "     -0.0068211872741657,\n",
       "     1.9288118232479674],\n",
       "    [0.3864539250252592, 7.367973319357173, 2.1607384814589308],\n",
       "    [0.0040150668713059, 0.0112216638606046, 8.70974780251338]],\n",
       "   'coords': [[2.1504589065063495, 2.2429700029265804, 9.693327921301226],\n",
       "    [5.075521093493649, 5.129399997073419, 3.105972078698773],\n",
       "    [5.226952505885358, 4.669760261068659, 7.204764020639334],\n",
       "    [1.9990274941146469, 2.7026097389313377, 5.5945359793606535],\n",
       "    [5.734623104626741, 2.198932150735722, 5.245872439084111],\n",
       "    [5.7762119411945605, 1.6800162733846218, 9.224194812409081],\n",
       "    [1.4497680588054418, 5.692353726615375, 3.575105187590912],\n",
       "    [2.813524663096493, 7.106086431189614, 5.850826132225782],\n",
       "    [1.4913568953732603, 5.173437849264277, 7.553427560915886],\n",
       "    [4.412455336903508, 0.26628356881039006, 6.948473867774209],\n",
       "    [5.619935236637921, 1.3676873460225294, 2.6936974406104377],\n",
       "    [1.6060447633620771, 6.004682653977474, 10.10560255938956],\n",
       "    [4.488371124346456, 3.1080440624800034, 5.374211231963311],\n",
       "    [0.5351609152250446, 4.725497218321785, 6.43620679858124],\n",
       "    [4.952586106626608, 2.908001101985092, 8.88384565365774],\n",
       "    [2.2733938933733913, 4.46436889801491, 3.9154543463422513],\n",
       "    [6.305007560148522, 2.1194596981495146, 3.8589500645850174],\n",
       "    [6.786377233067173, 5.519657461944642, 5.510619194191374],\n",
       "    [2.6269771863065565, 1.2248031550716305, 3.7949087857556583],\n",
       "    [5.4160966803871675, 0.4758425073031358, 8.179064391449412],\n",
       "    [4.011746243691623, 6.216734758511153, 5.7274271201152125],\n",
       "    [2.7376088756535455, 4.264325937519996, 7.425088768036686],\n",
       "    [0.9209724398514719, 5.2529103018504815, 8.940349935414975],\n",
       "    [1.8098833196128339, 6.896527492696868, 4.620235608550599],\n",
       "    [5.278290209738112, 0.6713969395867633, 5.6442495095839345],\n",
       "    [4.5990028136934376, 6.147566844928368, 9.004391214244338],\n",
       "    [0.43960276693283745, 1.8527125380553637, 7.2886808058086325],\n",
       "    [3.214233756308379, 1.1556352414888393, 7.071872879884779],\n",
       "    [6.6908190847749545, 2.6468727816782187, 6.363093201418754],\n",
       "    [5.235224919480148, 0.9798224699502506, 1.822922129613938],\n",
       "    [1.9476897902618877, 6.7009730604132365, 7.155050490415999],\n",
       "    [1.9867350805198591, 6.381327530049747, 2.266627870386064]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Pr',\n",
       "    'Pr',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'H',\n",
       "    'H',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.102433, 7.687986, 8.709758],\n",
       "   'angles': [73.6018, 74.2159, 82.8895],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.53971,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '153529',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98108.xml target='_blank' >JVASP-98108</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '2',\n",
       "  'crys': 'triclinic',\n",
       "  'density': 3.638,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 32,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-601292',\n",
       "  'search': '-H-O-P-Pr-Rb'},\n",
       " {'jid': 'JVASP-64553',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4GaSb',\n",
       "  'formation_energy_peratom': 0.15031,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.9648711367626115, 4.9648711367626115],\n",
       "    [4.9648711367626115, -0.0, 4.9648711367626115],\n",
       "    [4.9648711367626115, 4.9648711367626115, -0.0]],\n",
       "   'coords': [[6.216075520223742, 3.7136694446462104, 3.7136694446462104],\n",
       "    [6.216075520223742, 6.216075520223742, 6.216075520223742],\n",
       "    [3.7136694446462104, 6.216075520223742, 3.7136694446462104],\n",
       "    [3.7136694446462104, 3.7136694446462104, 6.216075520223742],\n",
       "    [2.482435, 2.482435, 2.482435],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ga', 'Sb'],\n",
       "   'abc': [7.021386, 7.021386, 7.021386],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.1072,\n",
       "  'epsx': 145.9989,\n",
       "  'epsy': 145.9989,\n",
       "  'epsz': 145.9989,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.7685,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64553.xml target='_blank' >JVASP-64553</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.026,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64553.zip,https://ndownloader.figshare.com/files/24862556',\n",
       "   'OPT-Bandst,JVASP-64553.zip,https://ndownloader.figshare.com/files/23974199',\n",
       "   'DFT-SCF,JVASP-64553.zip,https://ndownloader.figshare.com/files/23474093'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-96e9d57d67de9ed7',\n",
       "  'search': '-Ba-Ga-Sb'},\n",
       " {'jid': 'JVASP-97816',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'K2Ta15O32',\n",
       "  'formation_energy_peratom': -2.89384,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[7.467430563817888,\n",
       "     0.0047137793309581,\n",
       "     10.405173370904066],\n",
       "    [3.350739519043965, 6.673461369521456, 10.405173340494256],\n",
       "    [0.0076360381249701, 0.0047138605358293, 12.807423391888234]],\n",
       "   'coords': [[9.310106962851389, 5.747221466098174, 28.91099524668057],\n",
       "    [1.515703037148611, 0.9356585339018254, 4.706764753319431],\n",
       "    [3.928272119342607, 2.4249613821887137, 12.19859847186961],\n",
       "    [5.412905, 3.3414400000000004, 16.808880000000002],\n",
       "    [8.266521788078071, 1.9956794939775429, 18.71351015632201],\n",
       "    [6.462779577467223, 6.495557663882874, 18.399830514534383],\n",
       "    [2.5592882119219302, 4.6872005060224575, 14.904249843677995],\n",
       "    [7.156403701655985, 3.816412240366671, 13.596961188010331],\n",
       "    [3.669406298344014, 2.866467759633329, 20.02079881198967],\n",
       "    [6.3780413019021065, 1.238522907010612, 22.061574116535517],\n",
       "    [4.555387674815277, 6.3233203122845705, 21.637708144413295],\n",
       "    [9.65346368500544, 5.146650023351239, 20.229903328633835],\n",
       "    [4.447768698097894, 5.444357092989387, 11.556185883464487],\n",
       "    [6.2704223251847235, 0.3595596877154312, 11.980051855586709],\n",
       "    [1.1723463149945614, 1.5362299766487615, 13.387856671366169],\n",
       "    [4.363030422532776, 0.18732233611712598, 15.217929485465614],\n",
       "    [6.897537880657397, 4.2579186178112876, 21.419161528130395],\n",
       "    [5.333428988916436, 3.8195699902164204, 12.718102455261224],\n",
       "    [3.176193989051914, 5.737367165122974, 13.214710984190212],\n",
       "    [7.428858008038159, 2.01655991260648, 12.58490113753013],\n",
       "    [2.3902153976314584, 0.26818051208012195, 14.55503851519041],\n",
       "    [5.492381011083566, 2.8633100097835786, 20.89965754473878],\n",
       "    [6.0263452972825515, 5.632011048002739, 20.177315813274518],\n",
       "    [8.118217181591206, 3.6267591293004946, 19.902302407859782],\n",
       "    [6.552177526741804, 2.134685643944173, 17.91543679620684],\n",
       "    [7.651535982866868, 2.8654486549115026, 22.58695331879989],\n",
       "    [4.208875334754468, 3.6324138670235064, 18.372308241373403],\n",
       "    [6.520069297373759, 4.900708778025876, 17.375917752324092],\n",
       "    [4.273632473258202, 4.548194356055828, 15.702323203793167],\n",
       "    [6.616934665245532, 3.050466132976493, 15.2454517586266],\n",
       "    [4.305740702626243, 1.782171221974124, 16.24184224767591],\n",
       "    [1.2282865870936184, 0.20176039964368042, 7.570986033173638],\n",
       "    [1.7132617385453426, 2.9673601549808652, 6.86503660603835],\n",
       "    [3.8244768793930395, 1.0076139827638455, 6.574748055702764],\n",
       "    [9.59752341290638, 6.481119600356322, 26.046773966826365],\n",
       "    [9.11254826145466, 3.7155198450191373, 26.75272339396166],\n",
       "    [7.001333120606962, 5.675266017236154, 27.043011944297238],\n",
       "    [2.8450108269209586, 1.7562534309223552, 8.834709936423254],\n",
       "    [7.9807991730790455, 4.926626569077645, 24.78305006357676],\n",
       "    [7.6496160109480895, 0.9455128348770278, 20.40304901580979],\n",
       "    [3.3969519919618394, 4.6663200873935216, 21.032858862469872],\n",
       "    [8.435594602368543, 6.41469948791988, 19.062721484809593],\n",
       "    [2.5103358295722438, 1.1268839308211203, 11.779467264772874],\n",
       "    [5.142095051305615, 1.7391171535178092, 10.810265011588413],\n",
       "    [3.1742740171331327, 3.817431345088499, 11.030806681200113],\n",
       "    [8.315474170427757, 5.55599606917888, 21.838292735227135],\n",
       "    [5.683714948694386, 4.943762846482191, 22.807494988411587],\n",
       "    [2.7075928184087994, 3.056120870699509, 13.715457592140227],\n",
       "    [4.799464702717446, 1.0508689519972605, 13.440444186725479]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [12.807423, 12.807423, 12.807423],\n",
       "   'angles': [35.6315, 35.6315, 35.6315],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -7.67548,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '50515',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97816.xml target='_blank' >JVASP-97816</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 8.61,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 49,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-28530',\n",
       "  'search': '-K-O-Ta'},\n",
       " {'jid': 'JVASP-63976',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4BeP',\n",
       "  'formation_energy_peratom': 0.72529,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.872151216446304, 4.872151216446304],\n",
       "    [4.872151216446304, 0.0, 4.872151216446304],\n",
       "    [4.872151216446304, 4.872151216446304, 0.0]],\n",
       "   'coords': [[6.102366533329274, 3.6419383388207134, 3.6419383388207134],\n",
       "    [6.102366533329274, 6.102366533329274, 6.102366533329274],\n",
       "    [3.6419383388207134, 6.102366533329274, 3.641938338820713],\n",
       "    [3.641938338820713, 3.641938338820713, 6.102366533329274],\n",
       "    [2.436075, 2.436075, 2.436075],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Be', 'P'],\n",
       "   'abc': [6.890261, 6.890261, 6.890261],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 80,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.12603,\n",
       "  'epsx': 131.29,\n",
       "  'epsy': 131.29,\n",
       "  'epsz': 131.29,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1858,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63976.xml target='_blank' >JVASP-63976</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.23,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63976.zip,https://ndownloader.figshare.com/files/24865508',\n",
       "   'OPT-Bandst,JVASP-63976.zip,https://ndownloader.figshare.com/files/23976545',\n",
       "   'DFT-SCF,JVASP-63976.zip,https://ndownloader.figshare.com/files/23471768'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-5bf4946516d0fb98',\n",
       "  'search': '-Ba-Be-P'},\n",
       " {'jid': 'JVASP-86506',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'CeAlO3',\n",
       "  'formation_energy_peratom': -3.48826,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.7778710359199215, -0.0, 0.0],\n",
       "    [-0.0, 3.7778710359199215, 0.0],\n",
       "    [-0.0, -0.0, 3.7778710359199215]],\n",
       "   'coords': [[1.888935, 1.888935, 1.888935],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [0.0, 1.888935, 0.0],\n",
       "    [0.0, 0.0, 1.888935],\n",
       "    [1.888935, 0.0, 0.0]],\n",
       "   'elements': ['Ce', 'Al', 'O', 'O', 'O'],\n",
       "   'abc': [3.77787, 3.77787, 3.77787],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[341.9, 139.0, 139.0, 0.0, 0.0, -0.0],\n",
       "   [139.0, 341.9, 139.0, 0.0, -0.0, 0.0],\n",
       "   [139.0, 139.0, 341.9, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 156.0, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, 156.0, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 0.0, 156.0]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 900,\n",
       "  'optb88vdw_total_energy': -6.4429,\n",
       "  'epsx': 25.4557,\n",
       "  'epsy': 25.4557,\n",
       "  'epsz': 25.4557,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.9229999999999999,\n",
       "  'max_efg': 8.143,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '245273,245274,245565',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0076,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Ce',\n",
       "    'b',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0'],\n",
       "   ['Al',\n",
       "    'a',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-0.0'],\n",
       "   ['O',\n",
       "    'd',\n",
       "    '-4.072',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '8.143',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-4.072']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86506.xml target='_blank' >JVASP-86506</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.624,\n",
       "  'poisson': 0.24,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86506.zip,https://ndownloader.figshare.com/files/25254407',\n",
       "   'OPT-Bandst,JVASP-86506.zip,https://ndownloader.figshare.com/files/24008903',\n",
       "   'DFT-SCF,JVASP-86506.zip,https://ndownloader.figshare.com/files/23567612'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 206.63,\n",
       "  'shear_modulus_gv': 134.18,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-5323',\n",
       "  'search': '-Al-Ce-O'},\n",
       " {'jid': 'JVASP-86682',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'CeP2',\n",
       "  'formation_energy_peratom': -1.07707,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.9993892732657836, 0.0, -0.5078808269042285],\n",
       "    [0.0, 6.424072693335998, 0.0],\n",
       "    [0.0757057616408893, 0.0, 9.683090814541945]],\n",
       "   'coords': [[0.8746471732359223, 2.0238309135889656, 1.2296473290192516],\n",
       "    [3.200452826764079, 4.400239086411031, 7.945562670980755],\n",
       "    [1.1629028267640753, 5.235865913588969, 3.3579576709807535],\n",
       "    [2.912197173235921, 1.1882040864110361, 5.8172523290192455],\n",
       "    [0.8869753261442787, 5.494289803232151, 6.403559498361056],\n",
       "    [3.1881246738557243, 0.9297801967678391, 2.771650501638936],\n",
       "    [0.631098960088705, 2.3681147821150343, 4.275608626228006],\n",
       "    [1.406451039911298, 5.580149782115084, 0.3119963737719946],\n",
       "    [2.8488153261442757, 4.141815196767849, 1.30807449836106],\n",
       "    [2.668648960088706, 0.843920217884966, 8.863213626228005],\n",
       "    [3.444001039911294, 4.055955217884916, 4.899601373771995],\n",
       "    [1.2262846738557216, 2.2822548032321572, 7.867135501638944]],\n",
       "   'elements': ['Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'Ce',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P'],\n",
       "   'abc': [4.031509, 6.42407, 9.683386],\n",
       "   'angles': [90.0, 96.7892, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.092,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[110.2, 60.8, 36.7, 0.0, 8.3, -0.0],\n",
       "   [60.8, 132.6, 50.9, -0.0, 14.0, -0.0],\n",
       "   [36.7, 50.9, 147.5, -0.0, -15.2, -0.0],\n",
       "   [0.0, -0.0, -0.0, 65.9, -0.0, -2.8],\n",
       "   [8.3, 14.0, -15.2, -0.0, 63.4, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -2.8, 0.0, 40.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -4.68528,\n",
       "  'epsx': 87.0163,\n",
       "  'epsy': 135.1522,\n",
       "  'epsz': 86.8559,\n",
       "  'mepsx': 224.7072,\n",
       "  'mepsy': 345.7328,\n",
       "  'mepsz': 220.0757,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.7820000000000005,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '108172',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86682.xml target='_blank' >JVASP-86682</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 5.389,\n",
       "  'poisson': 0.24,\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86682.zip,https://ndownloader.figshare.com/files/25255145',\n",
       "   'OPT-Bandst,JVASP-86682.zip,https://ndownloader.figshare.com/files/24009779',\n",
       "   'TBMBJ,JVASP-86682.zip,https://ndownloader.figshare.com/files/23704718',\n",
       "   'DFT-SCF,JVASP-86682.zip,https://ndownloader.figshare.com/files/23568119'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 76.34,\n",
       "  'shear_modulus_gv': 50.01,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568080',\n",
       "  'search': '-Ce-P'},\n",
       " {'jid': 'JVASP-64465',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4HfBr',\n",
       "  'formation_energy_peratom': 0.51678,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.112470325520126, 5.112470325520126],\n",
       "    [5.112470325520126, 0.0, 5.112470325520126],\n",
       "    [5.112470325520126, 5.112470325520126, -0.0]],\n",
       "   'coords': [[6.398129931753263, 3.8268151807167605, 3.8268151807167605],\n",
       "    [6.398129931753263, 6.398129931753263, 6.398129931753263],\n",
       "    [3.8268151807167605, 6.398129931753263, 3.8268151807167605],\n",
       "    [3.8268151807167605, 3.8268151807167605, 6.398129931753263],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.556235, 2.556235, 2.556235]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Hf', 'Br'],\n",
       "   'abc': [7.230124, 7.230124, 7.230124],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.796,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[11.1, 13.2, 13.2, 0.0, -0.0, -0.0],\n",
       "   [13.2, 11.1, 13.2, 0.0, 0.0, 0.0],\n",
       "   [13.2, 13.2, 11.1, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 4.3, 0.0, -0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, 4.3, 0.0],\n",
       "   [-0.0, -0.0, 0.0, -0.0, 0.0, 4.3]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.46419,\n",
       "  'epsx': 169.5001,\n",
       "  'epsy': 169.5001,\n",
       "  'epsz': 169.5001,\n",
       "  'mepsx': 187.9466,\n",
       "  'mepsy': 188.6976,\n",
       "  'mepsz': 196.366,\n",
       "  'modes': [-59.66,\n",
       "   -56.92,\n",
       "   -55.62,\n",
       "   -52.86,\n",
       "   -48.9,\n",
       "   -37.32,\n",
       "   -30.93,\n",
       "   0.06,\n",
       "   0.06,\n",
       "   8.67,\n",
       "   35.74,\n",
       "   36.43,\n",
       "   38.33,\n",
       "   41.97,\n",
       "   50.05,\n",
       "   52.26,\n",
       "   73.92,\n",
       "   88.28,\n",
       "   105.42,\n",
       "   109.31,\n",
       "   135.65],\n",
       "  'magmom_outcar': 1.711,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1055,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64465.xml target='_blank' >JVASP-64465</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.019,\n",
       "  'poisson': 0.54,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64465.zip,https://ndownloader.figshare.com/files/23078477',\n",
       "   'OPT-LOPTICS,JVASP-64465.zip,https://ndownloader.figshare.com/files/24862364',\n",
       "   'OPT-Bandst,JVASP-64465.zip,https://ndownloader.figshare.com/files/23973944',\n",
       "   'TBMBJ,JVASP-64465.zip,https://ndownloader.figshare.com/files/23686487',\n",
       "   'DFT-SCF,JVASP-64465.zip,https://ndownloader.figshare.com/files/23473934'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 12.5,\n",
       "  'shear_modulus_gv': 2.16,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-6a2ecef24e000f73',\n",
       "  'search': '-Ba-Br-Hf'},\n",
       " {'jid': 'JVASP-98737',\n",
       "  'spg_number': '62',\n",
       "  'spg_symbol': 'Pnma',\n",
       "  'formula': 'MnTlCl3',\n",
       "  'formation_energy_peratom': -1.08851,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.991,\n",
       "  'atoms': {'lattice_mat': [[7.047352411573183, -0.0, 0.0],\n",
       "    [0.0, 7.045363527563868, 0.0],\n",
       "    [0.0, 0.0, 10.054375617329777]],\n",
       "   'coords': [[0.0, 3.52268, 0.0],\n",
       "    [3.523675, 0.0, 5.02719],\n",
       "    [3.523675, 0.0, 0.0],\n",
       "    [0.0, 3.52268, 5.02719],\n",
       "    [6.842462428831749, 0.03310232305375727, 7.540785],\n",
       "    [3.72856257116825, 3.5557823230537595, 2.513595],\n",
       "    [0.2048875711682515, 7.0122576769462395, 2.513595],\n",
       "    [3.3187874288317474, 3.4895776769462423, 7.540785],\n",
       "    [3.521747281162663, 0.3224528844746046, 2.513595],\n",
       "    [-0.0019277188373393794, 3.2002271155253945, 2.513595],\n",
       "    [5.050795374417657, 1.9970849260409886, 5.256904744494556],\n",
       "    [5.050795374417657, 1.9970849260409886, 9.824665255505444],\n",
       "    [1.5271203744176562, 1.5255950739590118, 5.256904744494556],\n",
       "    [5.520229625582343, 5.5197649260409865, 0.2297147444945518],\n",
       "    [1.996554625582343, 5.0482750739590125, 4.79747525550545],\n",
       "    [1.996554625582343, 5.0482750739590125, 0.2297147444945518],\n",
       "    [5.520229625582343, 5.5197649260409865, 4.79747525550545],\n",
       "    [1.5271203744176562, 1.5255950739590118, 9.824665255505444],\n",
       "    [3.525602718837341, 6.722907115525396, 7.540785],\n",
       "    [0.00192771883733797, 3.8451328844746038, 7.540785]],\n",
       "   'elements': ['Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Tl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl',\n",
       "    'Cl'],\n",
       "   'abc': [7.04735, 7.04536, 10.05438],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -2.12483,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 18.627000000000002,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '23168',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98737.xml target='_blank' >JVASP-98737</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '62',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.865,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-30528',\n",
       "  'search': '-Cl-Mn-Tl'},\n",
       " {'jid': 'JVASP-42811',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'Li4CoO2F2',\n",
       "  'formation_energy_peratom': -2.19315,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.163,\n",
       "  'atoms': {'lattice_mat': [[2.3147664e-09, 5.9132126e-09, 3.706070852053667],\n",
       "    [3.9192401215535404, -3.3439819280950998, 1.8530363963835461],\n",
       "    [3.627707077938711, 3.0564386284756817, -1.8530363922676147]],\n",
       "   'coords': [[2.66923806041672, -0.8652435088205048, 1.8530380480876514],\n",
       "    [2.5720996105465597, 1.1195909470317333, -3.7586899759692317e-06],\n",
       "    [4.9748503894534375, -1.4071309470317335, 3.706073758689975],\n",
       "    [4.877711939583281, 0.5777035088205031, 1.8530319519123495],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [3.053307163694771, 1.3588162456445387, 1.8530326911863544],\n",
       "    [4.493642836305226, -1.6463562456445395, 1.8530373088136456],\n",
       "    [2.1573487461393968, -0.7066255511390575, 3.7060709772974496],\n",
       "    [5.389601253860603, 0.41908555113905677, -9.77297449434309e-07]],\n",
       "   'elements': ['Li', 'Li', 'Li', 'Li', 'Co', 'O', 'O', 'F', 'F'],\n",
       "   'abc': [3.70607, 5.475071, 5.092726],\n",
       "   'angles': [88.8421, 111.3375, 70.2175],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[108.6, 71.5, 53.2, -0.0, 4.4, -0.0],\n",
       "   [71.5, 109.9, 3.8, 0.0, 4.9, -0.0],\n",
       "   [53.2, 3.8, 86.7, 0.0, 3.1, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 41.8, 0.0, 6.0],\n",
       "   [4.4, 4.9, 3.1, 0.0, 27.5, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 6.0, -0.0, 37.6]],\n",
       "  'effective_masses_300K': {'p': [0.01, 0.0, 0.0], 'n': [0.01, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -3.75887,\n",
       "  'epsx': 24.0318,\n",
       "  'epsy': 25.6844,\n",
       "  'epsz': 23.0918,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.07,\n",
       "   -0.06,\n",
       "   0.03,\n",
       "   111.57,\n",
       "   115.4,\n",
       "   130.8,\n",
       "   142.73,\n",
       "   149.14,\n",
       "   171.35,\n",
       "   176.58,\n",
       "   176.77,\n",
       "   182.49,\n",
       "   188.59,\n",
       "   196.44,\n",
       "   210.93,\n",
       "   234.07,\n",
       "   240.0,\n",
       "   241.73,\n",
       "   253.29,\n",
       "   263.18,\n",
       "   279.42,\n",
       "   282.53,\n",
       "   288.39,\n",
       "   303.5,\n",
       "   303.68,\n",
       "   316.45,\n",
       "   317.84,\n",
       "   325.26,\n",
       "   350.56,\n",
       "   353.72,\n",
       "   361.27,\n",
       "   372.52,\n",
       "   390.33,\n",
       "   404.31,\n",
       "   404.7,\n",
       "   423.37,\n",
       "   427.05,\n",
       "   437.62,\n",
       "   439.61,\n",
       "   441.9,\n",
       "   448.41,\n",
       "   461.43,\n",
       "   478.36,\n",
       "   478.49,\n",
       "   486.9,\n",
       "   489.42,\n",
       "   532.96,\n",
       "   535.7,\n",
       "   572.21,\n",
       "   573.87,\n",
       "   632.89,\n",
       "   639.06,\n",
       "   675.79,\n",
       "   699.45],\n",
       "  'magmom_outcar': 2.8899999999999997,\n",
       "  'max_efg': 110.721,\n",
       "  'avg_elec_mass': 0.0033333333333333335,\n",
       "  'avg_hole_mass': 0.0033333333333333335,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -89.62000000000002,\n",
       "  'p-Seebeck': -102.15666666666668,\n",
       "  'n-powerfact': 2412.3766666666666,\n",
       "  'p-powerfact': 2501.5766666666664,\n",
       "  'ncond': 36861.159999999996,\n",
       "  'pcond': 46816.786666666674,\n",
       "  'nkappa': 184551820666666.66,\n",
       "  'pkappa': 199501713666666.66,\n",
       "  'ehull': 0.1921,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Li',\n",
       "    'i',\n",
       "    '0.124',\n",
       "    '0.105',\n",
       "    '0.0',\n",
       "    '0.105',\n",
       "    '0.164',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-0.288'],\n",
       "   ['Co',\n",
       "    'a',\n",
       "    '77.396',\n",
       "    '-20.384',\n",
       "    '-0.0',\n",
       "    '-20.384',\n",
       "    '33.325',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-110.721'],\n",
       "   ['O',\n",
       "    'i',\n",
       "    '-7.21',\n",
       "    '4.25',\n",
       "    '0.0',\n",
       "    '4.25',\n",
       "    '11.003',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-3.793'],\n",
       "   ['F',\n",
       "    'i',\n",
       "    '24.439',\n",
       "    '-9.452',\n",
       "    '0.001',\n",
       "    '-9.452',\n",
       "    '-14.031',\n",
       "    '0.0',\n",
       "    '0.001',\n",
       "    '0.0',\n",
       "    '-10.408']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42811.xml target='_blank' >JVASP-42811</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.912,\n",
       "  'poisson': 0.28,\n",
       "  'raw_files': ['FD-ELAST,JVASP-42811.zip,https://ndownloader.figshare.com/files/23074589',\n",
       "   'OPT-LOPTICS,JVASP-42811.zip,https://ndownloader.figshare.com/files/24810998',\n",
       "   'OPT-Bandst,JVASP-42811.zip,https://ndownloader.figshare.com/files/23939978',\n",
       "   'DFT-SCF,JVASP-42811.zip,https://ndownloader.figshare.com/files/23368361'],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 62.47,\n",
       "  'shear_modulus_gv': 33.16,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-853163',\n",
       "  'search': '-Co-F-Li-O'},\n",
       " {'jid': 'JVASP-50405',\n",
       "  'spg_number': '193',\n",
       "  'spg_symbol': 'P6_3/mcm',\n",
       "  'formula': 'Li2V3S6',\n",
       "  'formation_energy_peratom': -1.07491,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[5.599749073013421,\n",
       "     -3.487854e-10,\n",
       "     0.0005408259283734],\n",
       "    [-2.799875037133367, 4.849558542733692, -0.0002699150966305],\n",
       "    [0.0014910652853705, 9.26625e-10, 14.824250555153283]],\n",
       "   'coords': [[1.5255972483507808e-05, 3.2331444104707154, 3.7060537484724048],\n",
       "    [0.0007724152808057151, 3.2331470543447423, 11.118189590031486],\n",
       "    [2.8006490821682224, 1.6164129456552412, 11.118459590031486],\n",
       "    [2.7998919228544477, 1.6164155895293018, 3.7063237484724074],\n",
       "    [-1.8891240886824783, 3.272024645597382, -0.00018863084638293896],\n",
       "    [-0.9101147471277543, 1.5775284997077341, 7.412039674725416],\n",
       "    [0.9107582581222099, 1.5775353544025887, 8.136969404993066e-05],\n",
       "    [1.822222675133325, -1.939824e-15, 7.412304351691066],\n",
       "    [1.8897585058034483, 3.2720315002923024, 7.412309674724929],\n",
       "    [3.7781566144118615, -5.334516e-15, 0.0003566687904496664],\n",
       "    [2.8004595813915065, 1.61651925127346, 8.851568907929963],\n",
       "    [2.7997678055137287, 1.6165236501526905, 1.4394358839430819],\n",
       "    [0.0015598038871888606, 3.233042249143007, 13.385065996457195],\n",
       "    [0.0015504700497800529, -1.3578768000000002e-14, 13.32223685638699],\n",
       "    [0.0007572557048535008, 3.233034768502225, 5.97295285059348],\n",
       "    [-0.00010326139543091424, 3.2330363498470946, 1.4391658844831143],\n",
       "    [0.0007443943788086392, -2.1338064e-14, 5.910151284023226],\n",
       "    [5.5996527046529305, 2.182302e-14, 1.5025292011691145],\n",
       "    [0.0005829147233303998, 3.233040748726323, 8.851298907929932],\n",
       "    [2.801430870808472, 1.616517750857236, 13.38533599591715],\n",
       "    [0.0005859372875348721, 1.8913284000000004e-14, 8.91410625591591],\n",
       "    [2.800633922360738, 1.6165252314979612, 5.973222850593517]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [5.59975, 5.599782, 14.82425],\n",
       "   'angles': [90.0056, 89.9887, 119.9999],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -4.19039,\n",
       "  'epsx': 17.5925,\n",
       "  'epsy': 17.5928,\n",
       "  'epsz': 8.3166,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.086,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-50405.xml target='_blank' >JVASP-50405</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '193',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 2.962,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-50405.zip,https://ndownloader.figshare.com/files/24828785',\n",
       "   'OPT-Bandst,JVASP-50405.zip,https://ndownloader.figshare.com/files/23945312',\n",
       "   'DFT-SCF,JVASP-50405.zip,https://ndownloader.figshare.com/files/23421140'],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-756195',\n",
       "  'search': '-Li-S-V'},\n",
       " {'jid': 'JVASP-64111',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TcCl',\n",
       "  'formation_energy_peratom': 0.75727,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.833880709701616, 4.833880709701616],\n",
       "    [4.833880709701616, 0.0, 4.833880709701616],\n",
       "    [4.833880709701616, 4.833880709701616, -0.0]],\n",
       "   'coords': [[6.050770252142906, 3.616989747857129, 3.616989747857129],\n",
       "    [6.050770252142906, 6.050770252142906, 6.050770252142906],\n",
       "    [3.616989747857129, 6.050770252142906, 3.6169897478571293],\n",
       "    [3.6169897478571293, 3.6169897478571293, 6.050770252142906],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.41694, 2.41694, 2.41694]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Tc', 'Cl'],\n",
       "   'abc': [6.836139, 6.836139, 6.836139],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -0.25908,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.4313,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64111.xml target='_blank' >JVASP-64111</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.019,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-64111.zip,https://ndownloader.figshare.com/files/23977400',\n",
       "   'DFT-SCF,JVASP-64111.zip,https://ndownloader.figshare.com/files/23472524'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ef54da13758bd91b',\n",
       "  'search': '-Ba-Cl-Tc'},\n",
       " {'jid': 'JVASP-86279',\n",
       "  'spg_number': '166',\n",
       "  'spg_symbol': 'R-3m',\n",
       "  'formula': 'Ca3SiBr2',\n",
       "  'formation_energy_peratom': -1.14567,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.363837794553772,\n",
       "     0.0642903812521745,\n",
       "     10.666128156622202],\n",
       "    [2.149699434974533, 3.798158190958283, 10.666128163314028],\n",
       "    [0.1084182422165707, 0.0642903570569181, 11.523784417257422]],\n",
       "   'coords': [[0.8221426557663267, 0.48752037951407756, 4.079207967249848],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [5.799817344233675, 3.439219620485923, 28.776832032750157],\n",
       "    [3.31098, 1.9633700000000003, 16.42802],\n",
       "    [4.732726972849231, 2.806448289226242, 23.482272126027624],\n",
       "    [1.8892330271507685, 1.120291710773758, 9.373767873972376]],\n",
       "   'elements': ['Ca', 'Ca', 'Ca', 'Si', 'Br', 'Br'],\n",
       "   'abc': [11.524477, 11.524477, 11.524469],\n",
       "   'angles': [21.7116, 21.7116, 21.7116],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.5133,\n",
       "  'epsx': 35.8627,\n",
       "  'epsy': 36.4055,\n",
       "  'epsz': 16.0907,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '89540',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.219,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86279.xml target='_blank' >JVASP-86279</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '166',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 2.787,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86279.zip,https://ndownloader.figshare.com/files/25259351',\n",
       "   'OPT-Bandst,JVASP-86279.zip,https://ndownloader.figshare.com/files/24007349',\n",
       "   'DFT-SCF,JVASP-86279.zip,https://ndownloader.figshare.com/files/23567120'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-570032',\n",
       "  'search': '-Br-Ca-Si'},\n",
       " {'jid': 'JVASP-85930',\n",
       "  'spg_number': '11',\n",
       "  'spg_symbol': 'P2_1/m',\n",
       "  'formula': 'BiPO4',\n",
       "  'formation_energy_peratom': -2.05465,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.86,\n",
       "  'atoms': {'lattice_mat': [[4.755191613611486, 0.0409644924936558, 0.0],\n",
       "    [-0.4916377837189638, 4.72839877476874, 0.0],\n",
       "    [0.0, 0.0, 7.195021157270051]],\n",
       "   'coords': [[3.681456047468441, 4.115104849867671, 3.597504382649184],\n",
       "    [0.5820939525315597, 0.6542551501323298, -5.617350812391822e-06],\n",
       "    [1.4783840278759899, 1.649146264163831, 3.597502886496585],\n",
       "    [2.785165972124011, 3.1202137358361663, -7.113503413650311e-06],\n",
       "    [0.8257590916797587, 0.9209795317662872, 2.3828391096131214],\n",
       "    [3.088411622252753, 1.604597096732659, 5.6872875807312856e-05],\n",
       "    [3.437790908320243, 3.848380468233711, 5.980349109613116],\n",
       "    [3.437850174552503, 3.8484735756369792, 1.2145797442850963],\n",
       "    [0.8256998254474961, 0.9208864243630205, 4.812089744285097],\n",
       "    [1.1751383777472453, 3.164762903267343, 3.5975668728758037],\n",
       "    [3.0182201025887556, 1.5128206908389517, 3.5975498090601725],\n",
       "    [1.245329897411246, 3.256539309161045, 3.980906016962264e-05]],\n",
       "   'elements': ['Bi', 'Bi', 'P', 'P', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'],\n",
       "   'abc': [4.755366, 4.753891, 7.19502],\n",
       "   'angles': [90.0, 90.0, 95.4425],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -5.05327,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '60522,54164,27469',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0055,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85930.xml target='_blank' >JVASP-85930</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '11',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 6.234,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-85930.zip,https://ndownloader.figshare.com/files/24010604',\n",
       "   'DFT-SCF,JVASP-85930.zip,https://ndownloader.figshare.com/files/23566382'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-558798',\n",
       "  'search': '-Bi-O-P'},\n",
       " {'jid': 'JVASP-64959',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'LaBe2Rh',\n",
       "  'formation_energy_peratom': 0.2198,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-2.309523864674588,\n",
       "     2.309523864674588,\n",
       "     3.267699842007957],\n",
       "    [2.309523864674588, -2.309523864674588, 3.267699842007957],\n",
       "    [2.309523864674588, 2.309523864674588, -3.267699842007957]],\n",
       "   'coords': [[0.0, 0.0, 3.2677],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.30952, 0.0, 1.63385],\n",
       "    [0.0, 2.30952, 1.63385]],\n",
       "   'elements': ['La', 'Be', 'Be', 'Rh'],\n",
       "   'abc': [4.620133, 4.620133, 4.620133],\n",
       "   'angles': [120.0156, 120.0156, 89.9729],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1600,\n",
       "  'optb88vdw_total_energy': -2.59453,\n",
       "  'epsx': 135.295,\n",
       "  'epsy': 135.295,\n",
       "  'epsz': 191.4281,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6899,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64959.xml target='_blank' >JVASP-64959</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 6.189,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64959.zip,https://ndownloader.figshare.com/files/24864389',\n",
       "   'OPT-Bandst,JVASP-64959.zip,https://ndownloader.figshare.com/files/23975963',\n",
       "   'DFT-SCF,JVASP-64959.zip,https://ndownloader.figshare.com/files/23489459'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-acef3f20f51c8862',\n",
       "  'search': '-Be-La-Rh'},\n",
       " {'jid': 'JVASP-64618',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4YMn',\n",
       "  'formation_energy_peratom': 1.2297,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.959593363384682, 4.959593363384682],\n",
       "    [4.959593363384682, -0.0, 4.959593363384682],\n",
       "    [4.959593363384682, 4.959593363384682, -0.0]],\n",
       "   'coords': [[6.18900085517578, 3.7301741852341963, 3.7301741852341963],\n",
       "    [6.18900085517578, 6.18900085517578, 6.18900085517578],\n",
       "    [3.7301741852341963, 6.18900085517578, 3.7301741852341967],\n",
       "    [3.7301741852341967, 3.7301741852341967, 6.18900085517578],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.479795, 2.479795, 2.479795]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Y', 'Mn'],\n",
       "   'abc': [7.013919, 7.013919, 7.013919],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.13937,\n",
       "  'epsx': 241.6073,\n",
       "  'epsy': 241.6073,\n",
       "  'epsz': 241.6073,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.234,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64618.xml target='_blank' >JVASP-64618</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.717,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64618.zip,https://ndownloader.figshare.com/files/24862784',\n",
       "   'OPT-Bandst,JVASP-64618.zip,https://ndownloader.figshare.com/files/23974439',\n",
       "   'DFT-SCF,JVASP-64618.zip,https://ndownloader.figshare.com/files/23474246'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ab1dcf9a2c4a805f',\n",
       "  'search': '-Ba-Mn-Y'},\n",
       " {'jid': 'JVASP-64393',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BaNaIn',\n",
       "  'formation_energy_peratom': 0.16113,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.062556997658473, 4.062556997658473],\n",
       "    [4.062556997658473, 0.0, 4.062556997658473],\n",
       "    [4.062556997658473, 4.062556997658473, 0.0]],\n",
       "   'coords': [[6.09384, 6.09384, 6.09384],\n",
       "    [4.06256, 4.06256, 4.06256],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Na', 'In'],\n",
       "   'abc': [5.745327, 5.745327, 5.745327],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[2.0, 17.0, 17.0, -0.0, 0.0, -0.0],\n",
       "   [17.0, 2.0, 17.0, -0.0, -0.0, 0.0],\n",
       "   [17.0, 17.0, 2.0, 0.0, -0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, -17.5, 0.0, 0.0],\n",
       "   [0.0, -0.0, -0.0, 0.0, -17.5, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 0.0, -17.5]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': 0.80091,\n",
       "  'epsx': 72.3793,\n",
       "  'epsy': 72.3793,\n",
       "  'epsz': 72.3793,\n",
       "  'mepsx': 94.7049,\n",
       "  'mepsy': 94.7086,\n",
       "  'mepsz': 94.7036,\n",
       "  'modes': [-53.78, -0.1, 47.83, 58.02, 66.71, 71.32, 98.59, 116.02, 119.51],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 7.93,\n",
       "  'p-Seebeck': 8.64,\n",
       "  'n-powerfact': 59.94,\n",
       "  'p-powerfact': 71.41,\n",
       "  'ncond': 952955.92,\n",
       "  'pcond': 955761.9499999998,\n",
       "  'nkappa': 1528261900000000.0,\n",
       "  'pkappa': 1530406399999999.8,\n",
       "  'ehull': 0.4966,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64393.xml target='_blank' >JVASP-64393</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.407,\n",
       "  'poisson': 1.29,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64393.zip,https://ndownloader.figshare.com/files/23078420',\n",
       "   'OPT-LOPTICS,JVASP-64393.zip,https://ndownloader.figshare.com/files/24862103',\n",
       "   'OPT-Bandst,JVASP-64393.zip,https://ndownloader.figshare.com/files/23978273',\n",
       "   'TBMBJ,JVASP-64393.zip,https://ndownloader.figshare.com/files/23686430',\n",
       "   'DFT-SCF,JVASP-64393.zip,https://ndownloader.figshare.com/files/23473655'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 12.0,\n",
       "  'shear_modulus_gv': -13.5,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-4ec5eac6611c2ebc',\n",
       "  'search': '-Ba-In-Na'},\n",
       " {'jid': 'JVASP-15346',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'TbSi2Pd2',\n",
       "  'formation_energy_peratom': -0.88518,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.905173379219288,\n",
       "     6.180385e-10,\n",
       "     -1.4826897704946815],\n",
       "    [-0.5629373731101228, 3.864385898748172, -1.4826897702893855],\n",
       "    [-0.0372440649307544, -0.0430621664625006, 5.78605934437248]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.250700146433553, 1.446096807362593, 3.294153532623],\n",
       "    [2.0542898535664476, 2.3752331926374075, -0.4734735326229994],\n",
       "    [2.7695225000000003, 0.9445675, 1.41034],\n",
       "    [0.5354675000000001, 2.8767625000000003, 1.41034]],\n",
       "   'elements': ['Tb', 'Si', 'Si', 'Pd', 'Pd'],\n",
       "   'abc': [4.177167, 4.177174, 5.78634],\n",
       "   'angles': [111.1586, 111.1586, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 0.107,\n",
       "  'elastic_tensor': [[193.8, 73.8, 114.8, 0.0, -0.0, 0.0],\n",
       "   [73.8, 193.8, 114.8, 0.0, -0.0, 0.0],\n",
       "   [114.8, 114.8, 213.6, 0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 39.4, 0.0, -0.0],\n",
       "   [-0.0, -0.0, -0.0, 0.0, 63.8, 0.0],\n",
       "   [0.0, 0.0, 0.0, -0.0, 0.0, 63.8]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 1.0394,\n",
       "  'maxdiff_bz': 1.0872,\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -3.81982,\n",
       "  'epsx': 62.7643,\n",
       "  'epsy': 63.547,\n",
       "  'epsz': 76.5563,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': [-0.07,\n",
       "   -0.06,\n",
       "   0.03,\n",
       "   75.88,\n",
       "   75.91,\n",
       "   80.67,\n",
       "   80.67,\n",
       "   94.02,\n",
       "   98.03,\n",
       "   106.19,\n",
       "   106.2,\n",
       "   113.66,\n",
       "   122.2,\n",
       "   122.21,\n",
       "   125.87,\n",
       "   126.98,\n",
       "   127.0,\n",
       "   131.17,\n",
       "   259.6,\n",
       "   262.87,\n",
       "   275.18,\n",
       "   275.18,\n",
       "   279.93,\n",
       "   279.93,\n",
       "   290.75,\n",
       "   290.75,\n",
       "   292.71,\n",
       "   292.72,\n",
       "   433.37,\n",
       "   440.35],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 15.248,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '77898,648868,648870,601263',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -7.216666666666666,\n",
       "  'p-Seebeck': -7.4799999999999995,\n",
       "  'n-powerfact': 301.76,\n",
       "  'p-powerfact': 332.1366666666667,\n",
       "  'ncond': 5811862.903333333,\n",
       "  'pcond': 5790811.866666667,\n",
       "  'nkappa': 8175122566666664.0,\n",
       "  'pkappa': 8132110766666669.0,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [['Tb',\n",
       "    'a',\n",
       "    '5.079',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '5.079',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-10.159'],\n",
       "   ['Si',\n",
       "    'e',\n",
       "    '-2.992',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-2.992',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '5.984'],\n",
       "   ['Pd',\n",
       "    'd',\n",
       "    '-7.624',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-7.624',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '15.248']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15346.xml target='_blank' >JVASP-15346</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 8.185,\n",
       "  'poisson': 0.33,\n",
       "  'raw_files': ['FD-ELAST,JVASP-15346.zip,https://ndownloader.figshare.com/files/22986458',\n",
       "   'OPT-LOPTICS,JVASP-15346.zip,https://ndownloader.figshare.com/files/24249224',\n",
       "   'OPT-Bandst,JVASP-15346.zip,https://ndownloader.figshare.com/files/23810603'],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 134.22,\n",
       "  'shear_modulus_gv': 53.25,\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-4250',\n",
       "  'search': '-Pd-Si-Tb'},\n",
       " {'jid': 'JVASP-64282',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4CoPb',\n",
       "  'formation_energy_peratom': 0.73675,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.908905796839424, 4.908905796839424],\n",
       "    [4.908905796839424, 0.0, 4.908905796839424],\n",
       "    [4.908905796839424, 4.908905796839424, -0.0]],\n",
       "   'coords': [[6.136071426090616, 3.6817436649993267, 3.6817436649993267],\n",
       "    [6.136071426090616, 6.136071426090616, 6.136071426090616],\n",
       "    [3.6817436649993267, 6.136071426090616, 3.6817436649993267],\n",
       "    [3.6817436649993267, 3.6817436649993267, 6.136071426090616],\n",
       "    [2.454455, 2.454455, 2.454455],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Co', 'Pb'],\n",
       "   'abc': [6.942247, 6.942247, 6.942247],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.16935,\n",
       "  'epsx': 162.4924,\n",
       "  'epsy': 162.4924,\n",
       "  'epsz': 162.4924,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.0434,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64282.xml target='_blank' >JVASP-64282</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.723,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64282.zip,https://ndownloader.figshare.com/files/24861683',\n",
       "   'OPT-Bandst,JVASP-64282.zip,https://ndownloader.figshare.com/files/23978087',\n",
       "   'DFT-SCF,JVASP-64282.zip,https://ndownloader.figshare.com/files/23473160'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-2aea6266508a15f8',\n",
       "  'search': '-Ba-Co-Pb'},\n",
       " {'jid': 'JVASP-63933',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ZrNb',\n",
       "  'formation_energy_peratom': 1.31171,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.814357606223846, 4.814357606223846],\n",
       "    [4.814357606223846, -0.0, 4.814357606223846],\n",
       "    [4.814357606223846, 4.814357606223846, 0.0]],\n",
       "   'coords': [[6.015264023122035, 3.6134511625179786, 3.6134511625179786],\n",
       "    [6.015264023122035, 6.015264023122035, 6.015264023122035],\n",
       "    [3.6134511625179786, 6.015264023122035, 3.613451162517978],\n",
       "    [3.613451162517978, 3.613451162517978, 6.015264023122035],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.40718, 2.40718, 2.40718]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Zr', 'Nb'],\n",
       "   'abc': [6.808533, 6.808533, 6.808533],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.073,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 45,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.6474,\n",
       "  'epsx': 240.813,\n",
       "  'epsy': 240.813,\n",
       "  'epsz': 240.813,\n",
       "  'mepsx': 269.0108,\n",
       "  'mepsy': 270.3328,\n",
       "  'mepsz': 269.4,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.617,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.3117,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63933.xml target='_blank' >JVASP-63933</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.457,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63933.zip,https://ndownloader.figshare.com/files/24865415',\n",
       "   'OPT-Bandst,JVASP-63933.zip,https://ndownloader.figshare.com/files/23976269',\n",
       "   'TBMBJ,JVASP-63933.zip,https://ndownloader.figshare.com/files/23686082',\n",
       "   'DFT-SCF,JVASP-63933.zip,https://ndownloader.figshare.com/files/23471576'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-321a9700892c1831',\n",
       "  'search': '-Ba-Nb-Zr'},\n",
       " {'jid': 'JVASP-64063',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BaSrTi',\n",
       "  'formation_energy_peratom': 1.19689,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.089020974510768, 4.089020974510768],\n",
       "    [4.089020974510768, -0.0, 4.089020974510768],\n",
       "    [4.089020974510768, 4.089020974510768, 0.0]],\n",
       "   'coords': [[6.1335299999999995, 6.1335299999999995, 6.1335299999999995],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [4.08902, 4.08902, 4.08902]],\n",
       "   'elements': ['Ba', 'Sr', 'Ti'],\n",
       "   'abc': [5.782748, 5.782748, 5.782748],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.318,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[1.0, 13.8, 13.8, -0.0, 0.0, -0.0],\n",
       "   [13.8, 1.0, 13.8, -0.0, 0.0, 0.0],\n",
       "   [13.8, 13.8, 1.0, 0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, -12.1, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, -12.1, -0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, -0.0, -12.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.14339,\n",
       "  'epsx': 110.5657,\n",
       "  'epsy': 110.5657,\n",
       "  'epsz': 110.5657,\n",
       "  'mepsx': 379.0146,\n",
       "  'mepsy': 348.918,\n",
       "  'mepsz': 381.5248,\n",
       "  'modes': [-47.01, -0.22, 39.45, 48.29, 54.18, 58.64, 61.23, 90.29, 96.07],\n",
       "  'magmom_outcar': 2.1839999999999997,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.2213,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64063.xml target='_blank' >JVASP-64063</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 3.313,\n",
       "  'poisson': 1.23,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64063.zip,https://ndownloader.figshare.com/files/23077958',\n",
       "   'OPT-LOPTICS,JVASP-64063.zip,https://ndownloader.figshare.com/files/24860948',\n",
       "   'OPT-Bandst,JVASP-64063.zip,https://ndownloader.figshare.com/files/23977109',\n",
       "   'TBMBJ,JVASP-64063.zip,https://ndownloader.figshare.com/files/23686148',\n",
       "   'DFT-SCF,JVASP-64063.zip,https://ndownloader.figshare.com/files/23472203'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 9.53,\n",
       "  'shear_modulus_gv': -9.82,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-b8b58dfad8fd3327',\n",
       "  'search': '-Ba-Sr-Ti'},\n",
       " {'jid': 'JVASP-64023',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4SnTe',\n",
       "  'formation_energy_peratom': -0.16113,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.966501187416535, 4.966501187416535],\n",
       "    [4.966501187416535, 0.0, 4.966501187416535],\n",
       "    [4.966501187416535, 4.966501187416535, -0.0]],\n",
       "   'coords': [[6.2097693368281535, 3.7232256966718227, 3.7232256966718227],\n",
       "    [6.2097693368281535, 6.2097693368281535, 6.2097693368281535],\n",
       "    [3.7232256966718227, 6.2097693368281535, 3.723225696671823],\n",
       "    [3.723225696671823, 3.723225696671823, 6.2097693368281535],\n",
       "    [2.48325, 2.48325, 2.48325],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sn', 'Te'],\n",
       "   'abc': [7.023692, 7.023692, 7.023692],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 700,\n",
       "  'optb88vdw_total_energy': -0.23938,\n",
       "  'epsx': 101.388,\n",
       "  'epsy': 101.388,\n",
       "  'epsz': 101.388,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8174,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64023.xml target='_blank' >JVASP-64023</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.392,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64023.zip,https://ndownloader.figshare.com/files/24865607',\n",
       "   'OPT-Bandst,JVASP-64023.zip,https://ndownloader.figshare.com/files/23976836',\n",
       "   'DFT-SCF,JVASP-64023.zip,https://ndownloader.figshare.com/files/23472005'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-9247f8cfaae200fd',\n",
       "  'search': '-Ba-Sn-Te'},\n",
       " {'jid': 'JVASP-88374',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'Ba2CaB6O12',\n",
       "  'formation_energy_peratom': -2.89734,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 5.363,\n",
       "  'atoms': {'lattice_mat': [[6.2048790352211105,\n",
       "     -0.0432251182833692,\n",
       "     3.558297696044742],\n",
       "    [2.0410014499965694, 5.8597528062301585, 3.5582976984307133],\n",
       "    [-0.0612790331948861, -0.0432251156932341, 7.1524989952456375]],\n",
       "   'coords': [[1.723716716132182, 1.215883058436618, 3.005142119857838],\n",
       "    [6.460883283867815, 4.557406941563378, 11.263957880142158],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [5.439162307057816, 4.390077219051962, 7.559130684809677],\n",
       "    [3.5155817428895015, 3.6510457450146294, 8.961488555655544],\n",
       "    [2.745437692942187, 1.3832127809480406, 6.7099693151903255],\n",
       "    [4.669018257110495, 2.1222442549853735, 5.307611444344453],\n",
       "    [2.781189181251804, 3.686393033723052, 5.757592119178976],\n",
       "    [5.403410818748197, 2.0868969662769468, 8.511507880821027],\n",
       "    [2.1572064707414276, 2.64544519854069, 6.486734716778347],\n",
       "    [3.9756179666687035, 1.1446307126487547, 6.050946037639125],\n",
       "    [4.005255082464942, 3.3611682682811606, 5.137131756514551],\n",
       "    [4.179344917535059, 2.412121731718842, 9.131968243485451],\n",
       "    [4.208982033331296, 4.62865928735125, 8.218153962360878],\n",
       "    [6.027393529258575, 3.127844801459312, 7.782365283221654],\n",
       "    [2.214827526747414, 0.4557980904196644, 7.496766381483472],\n",
       "    [5.8791498226198, 1.9335327726332272, 4.797057786709278],\n",
       "    [5.969772473252586, 5.317491909580332, 6.772333618516526],\n",
       "    [2.305450177380202, 3.8397572273667735, 9.472042213290722],\n",
       "    [5.959340661670754, 0.8835912248649512, 8.572280737793976],\n",
       "    [2.2252593383292485, 4.889698775135049, 5.6968192622060245]],\n",
       "   'elements': ['Ba',\n",
       "    'Ba',\n",
       "    'Ca',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.152895, 7.152891, 7.152893],\n",
       "   'angles': [60.6568, 60.6568, 60.6568],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1100,\n",
       "  'optb88vdw_total_energy': -6.37446,\n",
       "  'epsx': 3.0507,\n",
       "  'epsy': 3.0921,\n",
       "  'epsz': 2.8829,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '30890',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-88374.xml target='_blank' >JVASP-88374</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 3.614,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-88374.zip,https://ndownloader.figshare.com/files/25259606',\n",
       "   'OPT-Bandst,JVASP-88374.zip,https://ndownloader.figshare.com/files/24012362',\n",
       "   'DFT-SCF,JVASP-88374.zip,https://ndownloader.figshare.com/files/23569607'],\n",
       "  'nat': 21,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-8271',\n",
       "  'search': '-B-Ba-Ca-O'},\n",
       " {'jid': 'JVASP-43530',\n",
       "  'spg_number': '60',\n",
       "  'spg_symbol': 'Pbcn',\n",
       "  'formula': 'LiVF4',\n",
       "  'formation_energy_peratom': -3.00952,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.515459339747418, 0.0, 0.0],\n",
       "    [-0.0, 4.995904702792583, 0.0],\n",
       "    [0.0, 0.0, 11.720245518262791]],\n",
       "   'coords': [[0.0, 1.248975, 3.7422742866122722],\n",
       "    [0.0, 3.746925, 7.977975713387731],\n",
       "    [2.25773, 3.746925, 2.1178507133877273],\n",
       "    [2.25773, 1.248975, 9.602399286612268],\n",
       "    [0.0, 1.248975, 0.8275384464097342],\n",
       "    [0.0, 3.746925, 10.892711553590267],\n",
       "    [2.25773, 3.746925, 5.032586553590264],\n",
       "    [2.25773, 1.248975, 6.687663446409733],\n",
       "    [1.0524315964396087, 2.928855082624841, 9.565390128077302],\n",
       "    [1.0524315964396087, 0.4309050826248433, 2.1548598719226972],\n",
       "    [1.2052984035603924, 2.928855082624841, 3.7052651280773006],\n",
       "    [1.2052984035603924, 0.4309050826248433, 8.014984871922698],\n",
       "    [1.1791582032328634, 2.915243902718874, 6.5191587742109744],\n",
       "    [1.1791582032328634, 0.41729390271887246, 5.201091225789021],\n",
       "    [3.336301796767135, 2.080656097281128, 5.201091225789021],\n",
       "    [3.4630284035603935, 2.067044917375157, 2.1548598719226972],\n",
       "    [3.3101615964396065, 2.067044917375157, 8.014984871922698],\n",
       "    [3.3101615964396065, 4.5649949173751585, 3.7052651280773006],\n",
       "    [1.078571796767135, 0.41729390271887246, 11.061216225789025],\n",
       "    [3.4630284035603935, 4.5649949173751585, 9.565390128077302],\n",
       "    [3.436888203232865, 2.080656097281128, 11.061216225789025],\n",
       "    [3.436888203232865, 4.578606097281126, 0.6590337742109778],\n",
       "    [3.336301796767135, 4.578606097281126, 6.5191587742109744],\n",
       "    [1.078571796767135, 2.915243902718874, 0.6590337742109778]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.51546, 4.9959, 11.72025],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -3.99889,\n",
       "  'epsx': 4.6601,\n",
       "  'epsy': 54.2298,\n",
       "  'epsz': 23.0492,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.489999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 39.06333333333333,\n",
       "  'p-Seebeck': 37.39,\n",
       "  'n-powerfact': 22.709999999999997,\n",
       "  'p-powerfact': 21.203333333333333,\n",
       "  'ncond': 30491.933333333334,\n",
       "  'pcond': 30553.100000000002,\n",
       "  'nkappa': 25955074433333.332,\n",
       "  'pkappa': 26190748700000.01,\n",
       "  'ehull': 0.064,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43530.xml target='_blank' >JVASP-43530</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '60',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.363,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-43530.zip,https://ndownloader.figshare.com/files/24820439',\n",
       "   'OPT-Bandst,JVASP-43530.zip,https://ndownloader.figshare.com/files/23945621',\n",
       "   'DFT-SCF,JVASP-43530.zip,https://ndownloader.figshare.com/files/23371835'],\n",
       "  'nat': 24,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-776624',\n",
       "  'search': '-F-Li-V'},\n",
       " {'jid': 'JVASP-90047',\n",
       "  'spg_number': '123',\n",
       "  'spg_symbol': 'P4/mmm',\n",
       "  'formula': 'Ti4H3Pd2',\n",
       "  'formation_energy_peratom': -0.34776,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.833826211429782, 0.0, 0.0],\n",
       "    [0.0, 2.833820903541425, 0.0],\n",
       "    [0.0, 0.0, 12.67301244426317]],\n",
       "   'coords': [[0.0, 0.0, 4.302286723008794],\n",
       "    [0.0, 0.0, 8.37050530243504],\n",
       "    [1.416915, 1.41691, 10.486527210745471],\n",
       "    [1.416915, 1.41691, 2.186236492179529],\n",
       "    [1.416915, 1.41691, -0.0002051076196666222],\n",
       "    [1.416915, 1.41691, 4.070593960146431],\n",
       "    [1.416915, 1.41691, 8.602172014413696],\n",
       "    [0.0, 0.0, -0.00021681540467472085],\n",
       "    [1.416915, 1.41691, 6.336367919095334]],\n",
       "   'elements': ['Ti', 'Ti', 'Ti', 'Ti', 'H', 'H', 'H', 'Pd', 'Pd'],\n",
       "   'abc': [2.83383, 2.83382, 12.67301],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 60,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 750,\n",
       "  'optb88vdw_total_energy': -4.24571,\n",
       "  'epsx': 125.7365,\n",
       "  'epsy': 125.7361,\n",
       "  'epsz': 117.377,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1634,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90047.xml target='_blank' >JVASP-90047</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '123',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.646,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1080554',\n",
       "  'search': '-H-Pd-Ti'},\n",
       " {'jid': 'JVASP-42667',\n",
       "  'spg_number': '74',\n",
       "  'spg_symbol': 'Imma',\n",
       "  'formula': 'SrCaI4',\n",
       "  'formation_energy_peratom': -1.70475,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.513,\n",
       "  'atoms': {'lattice_mat': [[-5.3227369601567585,\n",
       "     5.313167948394616,\n",
       "     4.76011500523728],\n",
       "    [5.3227369601567585, -5.313167948394616, 4.76011500523728],\n",
       "    [5.3227369601567585, 5.313167948394616, -4.76011500523728]],\n",
       "   'coords': [[0.0, 5.31317, 0.0],\n",
       "    [5.32274, 0.0, 0.0],\n",
       "    [-1.7043678062706127e-16, 0.007493070131783531, 2.38006],\n",
       "    [5.32274, 5.3056769298682145, 2.38006],\n",
       "    [-2.2090183903844443, 5.298194860788133, 2.3800600000000007],\n",
       "    [-5.642516426790946e-17, 2.0482490267648172, 4.767494310649768],\n",
       "    [-5.322740023720833e-06, 8.57809628640521, 0.007379070769787957],\n",
       "    [2.2090183903844407, 5.298194860788131, 2.3800600000000025],\n",
       "    [3.113721609615556, 0.014975139211867564, 2.3800599999999994],\n",
       "    [5.32274, 3.2649209732351845, -0.007374310649766888],\n",
       "    [5.322745322740023, -3.2649262864052067, 4.752740929230211],\n",
       "    [7.531758390384445, 0.014975139211866818, 2.3800600000000003]],\n",
       "   'elements': ['Sr',\n",
       "    'Sr',\n",
       "    'Ca',\n",
       "    'Ca',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I',\n",
       "    'I'],\n",
       "   'abc': [8.900566, 8.900566, 8.900566],\n",
       "   'angles': [106.5432, 106.6968, 115.3378],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [1.48, 1.38, 1.88], 'n': [0.96, 1.45, 0.42]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.1986,\n",
       "  'epsx': 3.8675,\n",
       "  'epsy': 3.8154,\n",
       "  'epsz': 3.9484,\n",
       "  'mepsx': 3.4981,\n",
       "  'mepsy': 3.4638,\n",
       "  'mepsz': 3.5132,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.9433333333333334,\n",
       "  'avg_hole_mass': 1.58,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -180.66,\n",
       "  'p-Seebeck': 248.10333333333332,\n",
       "  'n-powerfact': 913.0266666666666,\n",
       "  'p-powerfact': 975.3299999999999,\n",
       "  'ncond': 30965.63333333333,\n",
       "  'pcond': 15798.83,\n",
       "  'nkappa': 107439645666666.67,\n",
       "  'pkappa': 74986170666666.66,\n",
       "  'ehull': 0.0598,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42667.xml target='_blank' >JVASP-42667</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '74',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.918,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-42667.zip,https://ndownloader.figshare.com/files/24810323',\n",
       "   'OPT-Bandst,JVASP-42667.zip,https://ndownloader.figshare.com/files/23938901',\n",
       "   'TBMBJ,JVASP-42667.zip,https://ndownloader.figshare.com/files/23671946',\n",
       "   'DFT-SCF,JVASP-42667.zip,https://ndownloader.figshare.com/files/23367218'],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 4.342,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-850277',\n",
       "  'search': '-Ca-I-Sr'},\n",
       " {'jid': 'JVASP-49780',\n",
       "  'spg_number': '148',\n",
       "  'spg_symbol': 'R-3',\n",
       "  'formula': 'Y6TeO12',\n",
       "  'formation_energy_peratom': -3.38028,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.79,\n",
       "  'atoms': {'lattice_mat': [[4.915330920074497,\n",
       "     2.8378680912852112,\n",
       "     3.124206302666034],\n",
       "    [-4.9153309240048575, 2.837867101283101, 3.124206302666034],\n",
       "    [3.9303642e-09, -5.675735192568312, 3.124206302666034]],\n",
       "   'coords': [[-2.2857377581067886, -0.35277509580000843, 6.035734013502863],\n",
       "    [-1.4483807614922608, 1.8031214407942482, 3.336895986497137],\n",
       "    [-0.837356996614528, -2.1558965365942573, 3.336895986497138],\n",
       "    [0.8373569966145276, 2.1558965365942555, 6.0357340135028625],\n",
       "    [1.448380761492262, -1.803121440794247, 6.0357340135028625],\n",
       "    [2.285737758106789, 0.35277509580000826, 3.336895986497137],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.043749079652484, 0.2700488003843074, 5.61706352786476],\n",
       "    [1.2557434221211614, -1.634916031275564, 3.7555664721352406],\n",
       "    [1.1255282987550848, 4.4390816448501695, 5.2035408029503465],\n",
       "    [0.7880056575313213, 1.9049648316598717, 3.7555664721352393],\n",
       "    [-0.7880056575313216, -1.9049648316598713, 5.61706352786476],\n",
       "    [-2.0437490796524838, -0.2700488003843085, 3.75556647213524],\n",
       "    [-1.255743422121161, 1.6349160312755653, 5.61706352786476],\n",
       "    [3.281589394195134, -3.19427791836184, 5.203540802950347],\n",
       "    [-3.2815893941951337, 3.1942779183618404, 4.1690891970496535],\n",
       "    [-4.40711769295022, -1.2448037264883298, 5.203540802950347],\n",
       "    [-1.1255282987550859, -4.439081644850169, 4.169089197049653],\n",
       "    [4.40711769295022, 1.2448037264883298, 4.169089197049653]],\n",
       "   'elements': ['Y',\n",
       "    'Y',\n",
       "    'Y',\n",
       "    'Y',\n",
       "    'Y',\n",
       "    'Y',\n",
       "    'Te',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [6.478786, 6.478786, 6.478789],\n",
       "   'angles': [98.6961, 98.6961, 98.6961],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [6.14, 6.14, 11.09], 'n': [1.02, 1.02, 1.88]},\n",
       "  'kpoint_length_unit': 25,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -6.69349,\n",
       "  'epsx': 4.2837,\n",
       "  'epsy': 4.2837,\n",
       "  'epsz': 4.1555,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -222.52999999999997,\n",
       "  'p-Seebeck': 442.31,\n",
       "  'n-powerfact': 891.1899999999999,\n",
       "  'p-powerfact': 525.6633333333333,\n",
       "  'ncond': 18101.826666666664,\n",
       "  'pcond': 2712.5933333333332,\n",
       "  'nkappa': 72434493333333.33,\n",
       "  'pkappa': 32722693666666.67,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-49780.xml target='_blank' >JVASP-49780</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '148',\n",
       "  'crys': 'trigonal',\n",
       "  'density': 5.417,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-49780.zip,https://ndownloader.figshare.com/files/24825704',\n",
       "   'OPT-Bandst,JVASP-49780.zip,https://ndownloader.figshare.com/files/23947202',\n",
       "   'DFT-SCF,JVASP-49780.zip,https://ndownloader.figshare.com/files/23422232'],\n",
       "  'nat': 19,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-754359',\n",
       "  'search': '-O-Te-Y'},\n",
       " {'jid': 'JVASP-97757',\n",
       "  'spg_number': '82',\n",
       "  'spg_symbol': 'I-4',\n",
       "  'formula': 'K2ZrCdH16C8O24',\n",
       "  'formation_energy_peratom': -1.3192,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.02,\n",
       "  'atoms': {'lattice_mat': [[-5.6432673143098935,\n",
       "     5.643267366688495,\n",
       "     4.348084561428674],\n",
       "    [5.6432673143098935, -5.643267366688495, 4.348084561428674],\n",
       "    [5.643267366688495, 5.6432673143098935, -4.348084561428674]],\n",
       "   'coords': [[0.0, 0.0, 4.34808],\n",
       "    [4.440892098500626e-16, 5.643269999999999, 2.17404],\n",
       "    [5.64327, 0.0, 2.17404],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [-1.0060554005540165, 8.53845171147096, 2.081299047053158],\n",
       "    [1.0060554005540217, 2.7480882885290385, 2.0812990470531596],\n",
       "    [2.8951817114710066, 6.6493254005540665, 2.266780952946808],\n",
       "    [-2.8951817114710074, 4.637214599445945, 2.266780952946874],\n",
       "    [3.736778412051957, 2.818155689708486, -0.960281439361339],\n",
       "    [1.9064915879480449, 2.8251143102915113, 3.3877985606386605],\n",
       "    [2.818155689708486, 7.549761587948044, 0.960281439361345],\n",
       "    [2.8251143102915135, -1.906491587948043, 5.30836143936134],\n",
       "    [2.843258858561397, 1.9291375253123948, 5.574260580321658],\n",
       "    [2.8000111414386075, 3.7141324746875983, 1.226180580321655],\n",
       "    [7.572407525312406, 2.8000111414386137, -1.2261805803216597],\n",
       "    [-1.9291375253124041, 2.8432588585613967, 3.121899419678346],\n",
       "    [2.933420288704773, 1.039921457043798, 4.2699434191684125],\n",
       "    [2.709849711295265, 4.603348542956164, -0.07813658083162318],\n",
       "    [6.683191457043876, 2.709849711295229, 0.07813658083158764],\n",
       "    [-1.0399214570438362, 2.9334202887047356, 4.426216580831625],\n",
       "    [5.642862661600231, -2.527538451078183, 3.9474041486480034],\n",
       "    [5.643677281967104, 2.5275385075108487, 3.9474041921288423],\n",
       "    [8.170808451078189, -0.00040733839984594534, 0.40067585135199774],\n",
       "    [3.115731492489151, 0.0004073948325104591, 0.40067580787116275],\n",
       "    [5.728654700268676, 3.0517248902437517, 2.50758647694759],\n",
       "    [2.5915450533235886, 0.08538475670133999, 1.840493566533184],\n",
       "    [8.694994890243708, -0.08538470026863548, 1.840493523052379],\n",
       "    [5.557885243298622, -3.0517248338110425, 2.5075864334668494],\n",
       "    [2.3294013767128217, 7.295919102932607, 1.7867480589335318],\n",
       "    [-2.329401376712821, 3.9906208970673887, 1.7867480589335336],\n",
       "    [2.3620561829490354, 1.6890715691889435, 4.737718503387646],\n",
       "    [3.281213817050964, 3.954198430811061, 0.3896385033876449],\n",
       "    [7.332341569188936, 3.281213817050968, -0.38963850338764533],\n",
       "    [-1.6890715691889369, 2.3620561829490336, 3.958441496612357],\n",
       "    [5.703804972934182, -1.2541046822272135, 4.034912843861042],\n",
       "    [5.582734970633108, 1.2541047386599184, 4.034912887341843],\n",
       "    [4.389165204907381, -0.06053497293418201, 0.3131671561389582],\n",
       "    [6.897374738659922, 0.06053502936688966, 0.3131671126581523],\n",
       "    [0.008667726804582516, 2.30631941754254, 0.55476356866011],\n",
       "    [-3.3369505260247614, 5.634602329628121, 3.79331638785909],\n",
       "    [3.3369505824575008, 5.651937613939137, 3.793316431339863],\n",
       "    [-0.17505176926655702, 1.3756595534672562, 6.645363054177269],\n",
       "    [5.818321769266592, 4.2676104465327045, 2.297283054177241],\n",
       "    [1.3756595534672975, 0.17505176926651608, 2.0507969458227593],\n",
       "    [4.267610446532742, 5.468218230733441, -2.29728305417727],\n",
       "    [5.577311541818744, -2.117391667000683, 1.6072293646806226],\n",
       "    [5.709228458181258, 2.1173916670006836, 1.6072293646806213],\n",
       "    [3.5258783329993184, 0.06595845818125844, 2.74085063531938],\n",
       "    [2.117391667000682, 5.577311541818745, -1.6072293646806213],\n",
       "    [1.6526491029326076, 3.3138686232871817, 2.56133194106647],\n",
       "    [-0.008667670371837804, 8.98022052602472, 0.554763612140943],\n",
       "    [3.9906208970673913, 2.329401376712821, -1.786748058933533]],\n",
       "   'elements': ['K',\n",
       "    'K',\n",
       "    'Zr',\n",
       "    'Cd',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [9.088388, 9.088388, 9.088388],\n",
       "   'angles': [103.2316, 103.2316, 122.8353],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.10253,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '109763',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0314,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97757.xml target='_blank' >JVASP-97757</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '82',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 2.333,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 52,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-698292',\n",
       "  'search': '-C-Cd-H-K-O-Zr'},\n",
       " {'jid': 'JVASP-64750',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4ZrSc',\n",
       "  'formation_energy_peratom': 0.87642,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.978353801964312, 4.978353801964312],\n",
       "    [4.978353801964312, 0.0, 4.978353801964312],\n",
       "    [4.978353801964312, 4.978353801964312, -0.0]],\n",
       "   'coords': [[6.226927532655841, 3.7297774456941477, 3.7297774456941477],\n",
       "    [6.226927532655841, 6.226927532655841, 6.226927532655841],\n",
       "    [3.7297774456941477, 6.226927532655841, 3.7297774456941477],\n",
       "    [3.7297774456941477, 3.7297774456941477, 6.226927532655841],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.489175, 2.489175, 2.489175]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Zr', 'Sc'],\n",
       "   'abc': [7.04045, 7.04045, 7.04045],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[24.4, 11.5, 11.5, 0.0, -0.0, -0.0],\n",
       "   [11.5, 24.4, 11.5, 0.0, 0.0, 0.0],\n",
       "   [11.5, 11.5, 24.4, -0.0, -0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 7.5, 0.0, 0.0],\n",
       "   [0.0, 0.0, -0.0, 0.0, 7.5, 0.0],\n",
       "   [-0.0, 0.0, 0.0, 0.0, -0.0, 7.5]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.44156,\n",
       "  'epsx': 220.7938,\n",
       "  'epsy': 220.7938,\n",
       "  'epsz': 220.7938,\n",
       "  'mepsx': 189.1197,\n",
       "  'mepsy': 194.0233,\n",
       "  'mepsz': 191.3124,\n",
       "  'modes': [-64.36,\n",
       "   -48.58,\n",
       "   -35.15,\n",
       "   -21.5,\n",
       "   -11.17,\n",
       "   -3.99,\n",
       "   0.18,\n",
       "   0.18,\n",
       "   40.59,\n",
       "   46.83,\n",
       "   51.57,\n",
       "   60.91,\n",
       "   64.99,\n",
       "   67.6,\n",
       "   73.13,\n",
       "   75.1,\n",
       "   80.28,\n",
       "   96.36,\n",
       "   113.34,\n",
       "   114.49,\n",
       "   135.22],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8822,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64750.xml target='_blank' >JVASP-64750</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.613,\n",
       "  'poisson': 0.31,\n",
       "  'raw_files': ['FD-ELAST,JVASP-64750.zip,https://ndownloader.figshare.com/files/23078657',\n",
       "   'OPT-LOPTICS,JVASP-64750.zip,https://ndownloader.figshare.com/files/24863201',\n",
       "   'OPT-Bandst,JVASP-64750.zip,https://ndownloader.figshare.com/files/23974940',\n",
       "   'TBMBJ,JVASP-64750.zip,https://ndownloader.figshare.com/files/23686688',\n",
       "   'DFT-SCF,JVASP-64750.zip,https://ndownloader.figshare.com/files/23488652'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 15.8,\n",
       "  'shear_modulus_gv': 7.08,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-d2520891ea83dbe7',\n",
       "  'search': '-Ba-Sc-Zr'},\n",
       " {'jid': 'JVASP-98831',\n",
       "  'spg_number': '122',\n",
       "  'spg_symbol': 'I-42d',\n",
       "  'formula': 'HgC2N2',\n",
       "  'formation_energy_peratom': 0.61807,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 4.684,\n",
       "  'atoms': {'lattice_mat': [[7.707745222371347,\n",
       "     -0.0289762599840957,\n",
       "     -2.3776618475295446],\n",
       "    [-4.20539656444086, 6.459474656632143, -2.37766185015448],\n",
       "    [0.0157818188584743, 0.0289762542711893, 8.066124566133132]],\n",
       "   'coords': [[1.5443339613666265, 2.080467300561478, 1.9469514201818885],\n",
       "    [4.702883023193734, 0.789321250007392, -1.4803814201663306],\n",
       "    [-2.060340523193728, 4.0625262499926, 5.980011420166333],\n",
       "    [2.849383538633376, 5.986625199438525, 0.1750185798181074],\n",
       "    [0.1322592394675978, 2.3268301398468543, 0.4779510642259217],\n",
       "    [4.062961415542228, 2.453398992656722, -0.4635447829772609],\n",
       "    [1.0276248654090765, 5.740262360148672, -0.7377329205153614],\n",
       "    [-1.0873949338733022, 3.0098972157310775, 4.511011064205576],\n",
       "    [-3.113267757798585, 6.380691068540895, 3.569515217002392],\n",
       "    [1.2945066542078547, 5.613693507374964, 3.29532707949041],\n",
       "    [-3.190388135876776, 5.086175284237236, -0.7211933607187246],\n",
       "    [3.0330686529219046, 1.7153814314635722, 3.311866639287059],\n",
       "    [-3.753494888408484, 5.749760598741119, 0.05097111133141003],\n",
       "    [1.731092496254654, 4.717809464997735, 2.6949465285033356],\n",
       "    [-0.5170247222235311, 2.346311901223722, 3.7441962051733655],\n",
       "    [3.895995770344081, 1.6022830424010535, 4.084031111338668],\n",
       "    [2.085520325189171, 0.03431945768396107, 6.542206154972124],\n",
       "    [3.619112114377363, 3.3492830350374203, 0.13148615499188504],\n",
       "    [-0.734607933035329, 2.4460304785771747, -0.28886379480686797],\n",
       "    [0.03817683750208314, 5.621062021337807, -1.3381134715039253]],\n",
       "   'elements': ['Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'Hg',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N',\n",
       "    'N'],\n",
       "   'abc': [8.066196, 8.066189, 8.066187],\n",
       "   'angles': [107.0322, 107.0322, 114.4678],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.88878,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '15896,22393,412315,30343',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6255,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98831.xml target='_blank' >JVASP-98831</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '122',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 4.177,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 20,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-573909',\n",
       "  'search': '-C-Hg-N'},\n",
       " {'jid': 'JVASP-107746',\n",
       "  'spg_number': '69',\n",
       "  'spg_symbol': 'Fmmm',\n",
       "  'formula': 'Nb2Ru',\n",
       "  'formation_energy_peratom': -0.07721,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.7521702007357245,\n",
       "     0.005436501730242,\n",
       "     1.8946037163456968],\n",
       "    [6.219733847380737, 2.630641032238017, 0.9467892578978724],\n",
       "    [-0.0010039537748156, 0.0049500451669125, 2.841392972878255]],\n",
       "   'coords': [[4.4023982839072, 0.8980358425438174, 2.8413900000000023],\n",
       "    [8.568501716092799, 1.7429941574561827, 2.841389999999998],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Nb', 'Nb', 'Ru'],\n",
       "   'abc': [7.012941, 6.819217, 2.841394],\n",
       "   'angles': [81.9989, 74.3465, 23.6545],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -6.95006,\n",
       "  'epsx': 50.2263,\n",
       "  'epsy': 42.7745,\n",
       "  'epsz': 44.877,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1075,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107746.xml target='_blank' >JVASP-107746</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '69',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 9.451,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1220677',\n",
       "  'search': '-Nb-Ru'},\n",
       " {'jid': 'JVASP-64881',\n",
       "  'spg_number': '119',\n",
       "  'spg_symbol': 'I-4m2',\n",
       "  'formula': 'Be2SiBi',\n",
       "  'formation_energy_peratom': 0.86409,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-1.8428507333349793,\n",
       "     1.8428507333349793,\n",
       "     5.166003229498823],\n",
       "    [1.8428507333349793, -1.8428507333349793, 5.166003229498823],\n",
       "    [1.8428507333349793, 1.8428507333349793, -5.166003229498823]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [1.84285, 0.0, 2.583],\n",
       "    [1.1102230246251565e-16, 1.8428499999999999, 2.583],\n",
       "    [0.0, 0.0, 5.166]],\n",
       "   'elements': ['Be', 'Be', 'Si', 'Bi'],\n",
       "   'abc': [5.786169, 5.786169, 5.786169],\n",
       "   'angles': [142.8565, 142.8565, 53.5408],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1050,\n",
       "  'optb88vdw_total_energy': -1.70131,\n",
       "  'epsx': 151.9991,\n",
       "  'epsy': 151.9991,\n",
       "  'epsz': 267.6392,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8653,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Be',\n",
       "    'a',\n",
       "    '-2.109',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-2.109',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '4.219'],\n",
       "   ['Be',\n",
       "    'd',\n",
       "    '-2.436',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '-2.436',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '4.872'],\n",
       "   ['Si',\n",
       "    'c',\n",
       "    '-21.806',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-21.806',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '43.612'],\n",
       "   ['Bi',\n",
       "    'b',\n",
       "    '-268.319',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-268.319',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '536.639']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64881.xml target='_blank' >JVASP-64881</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '119',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.036,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64881.zip,https://ndownloader.figshare.com/files/24863750',\n",
       "   'OPT-Bandst,JVASP-64881.zip,https://ndownloader.figshare.com/files/23975435',\n",
       "   'DFT-SCF,JVASP-64881.zip,https://ndownloader.figshare.com/files/23489120'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-0d824de6ca67f350',\n",
       "  'search': '-Be-Bi-Si'},\n",
       " {'jid': 'JVASP-64338',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4YPb',\n",
       "  'formation_energy_peratom': 0.31421,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.118801936699035, 5.118801936699035],\n",
       "    [5.118801936699035, -0.0, 5.118801936699035],\n",
       "    [5.118801936699035, 5.118801936699035, -0.0]],\n",
       "   'coords': [[6.389147795636912, 3.84845732316304, 3.84845732316304],\n",
       "    [6.389147795636912, 6.389147795636912, 6.389147795636912],\n",
       "    [3.84845732316304, 6.389147795636912, 3.8484573231630406],\n",
       "    [3.8484573231630406, 3.8484573231630406, 6.389147795636912],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.5594, 2.5594, 2.5594]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Y', 'Pb'],\n",
       "   'abc': [7.239076, 7.239076, 7.239076],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.861,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 75,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': -0.17,\n",
       "  'epsx': 158.8104,\n",
       "  'epsy': 158.8104,\n",
       "  'epsz': 158.8104,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.8069999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.6189,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64338.xml target='_blank' >JVASP-64338</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.233,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64338.zip,https://ndownloader.figshare.com/files/24861893',\n",
       "   'OPT-Bandst,JVASP-64338.zip,https://ndownloader.figshare.com/files/23978183',\n",
       "   'DFT-SCF,JVASP-64338.zip,https://ndownloader.figshare.com/files/23473388'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-3c29cfbed5a7ef90',\n",
       "  'search': '-Ba-Pb-Y'},\n",
       " {'jid': 'JVASP-64555',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4SiHg',\n",
       "  'formation_energy_peratom': 0.45246,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.940444038227486, 4.940444038227486],\n",
       "    [4.940444038227486, 0.0, 4.940444038227486],\n",
       "    [4.940444038227486, 4.940444038227486, -0.0]],\n",
       "   'coords': [[6.185541227235146, 3.695333832324797, 3.695333832324797],\n",
       "    [6.185541227235146, 6.185541227235146, 6.185541227235146],\n",
       "    [3.695333832324797, 6.185541227235146, 3.6953338323247973],\n",
       "    [3.6953338323247973, 3.6953338323247973, 6.185541227235146],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.47022, 2.47022, 2.47022]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Si', 'Hg'],\n",
       "   'abc': [6.986837, 6.986837, 6.986837],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 600,\n",
       "  'optb88vdw_total_energy': 0.34854,\n",
       "  'epsx': 135.6815,\n",
       "  'epsy': 135.6815,\n",
       "  'epsz': 135.6815,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8235,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64555.xml target='_blank' >JVASP-64555</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.357,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64555.zip,https://ndownloader.figshare.com/files/24862565',\n",
       "   'OPT-Bandst,JVASP-64555.zip,https://ndownloader.figshare.com/files/23974208',\n",
       "   'DFT-SCF,JVASP-64555.zip,https://ndownloader.figshare.com/files/23474099'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-97d41858336a2e6b',\n",
       "  'search': '-Ba-Hg-Si'},\n",
       " {'jid': 'JVASP-97588',\n",
       "  'spg_number': '65',\n",
       "  'spg_symbol': 'Cmmm',\n",
       "  'formula': 'La3Ni2Sn7',\n",
       "  'formation_energy_peratom': -0.67356,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.5856982582989865, 0.0, -0.7920452794670306],\n",
       "    [0.0, 4.652387157657435, 0.0],\n",
       "    [0.0716946289928488, 0.0, 14.086002883013983]],\n",
       "   'coords': [[0.8725594853264004, 0.0, 5.051856963039779],\n",
       "    [3.784830514673601, 0.0, 8.242093036960227],\n",
       "    [2.29285, 2.326195, -0.396025],\n",
       "    [1.7587705210283464, 2.326195, 10.182752020949026],\n",
       "    [2.8986194789716535, 2.326195, 3.1111979790509734],\n",
       "    [0.4244492192559761, 2.326195, 2.4574333797010848],\n",
       "    [4.232940780744024, 2.326195, 10.836516620298914],\n",
       "    [1.3316673949337867, 2.326195, 7.709953592755331],\n",
       "    [3.325722605066214, 2.326195, 5.583996407244667],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.7167871740498697, 0.0, 2.0584436553467524],\n",
       "    [1.9406028259501298, 0.0, 11.235506344653247]],\n",
       "   'elements': ['La',\n",
       "    'La',\n",
       "    'La',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn',\n",
       "    'Sn'],\n",
       "   'abc': [4.653599, 4.65239, 14.086182],\n",
       "   'angles': [90.0, 99.5079, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.85532,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '160913',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97588.xml target='_blank' >JVASP-97588</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '65',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 7.536,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 12,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-13093',\n",
       "  'search': '-La-Ni-Sn'},\n",
       " {'jid': 'JVASP-63977',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TiW',\n",
       "  'formation_energy_peratom': 1.55097,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.836361631750302, 4.836361631750302],\n",
       "    [4.836361631750302, -0.0, 4.836361631750302],\n",
       "    [4.836361631750302, 4.836361631750302, -0.0]],\n",
       "   'coords': [[6.050880390720846, 3.6218444456391397, 3.6218444456391397],\n",
       "    [6.050880390720846, 6.050880390720846, 6.050880390720846],\n",
       "    [3.6218444456391397, 6.050880390720846, 3.6218444456391397],\n",
       "    [3.6218444456391397, 3.6218444456391397, 6.050880390720846],\n",
       "    [2.41818, 2.41818, 2.41818],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ti', 'W'],\n",
       "   'abc': [6.839646, 6.839646, 6.839646],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 3.528,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.73903,\n",
       "  'epsx': 267.9391,\n",
       "  'epsy': 267.9391,\n",
       "  'epsz': 267.9391,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 3.016,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.6438,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63977.xml target='_blank' >JVASP-63977</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.732,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63977.zip,https://ndownloader.figshare.com/files/24865511',\n",
       "   'OPT-Bandst,JVASP-63977.zip,https://ndownloader.figshare.com/files/23976551',\n",
       "   'DFT-SCF,JVASP-63977.zip,https://ndownloader.figshare.com/files/23471777'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-5c573546a4b2ee4d',\n",
       "  'search': '-Ba-Ti-W'},\n",
       " {'jid': 'JVASP-14620',\n",
       "  'spg_number': '139',\n",
       "  'spg_symbol': 'I4/mmm',\n",
       "  'formula': 'Ga',\n",
       "  'formation_energy_peratom': 0.04287,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.5328115693139193,\n",
       "     1.47392741e-08,\n",
       "     -1.349898276742156],\n",
       "    [-0.7194474380151624, 2.4284836457904246, -1.3498983152761062],\n",
       "    [0.0227315699053664, 0.0304426931651802, 3.093756166437296]],\n",
       "   'coords': [[0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ga'],\n",
       "   'abc': [2.87008, 2.870079, 3.093993],\n",
       "   'angles': [117.6337, 117.6337, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[66.4, 30.7, 39.5, 0.0, 0.0, 0.0],\n",
       "   [30.7, 66.4, 39.5, 0.0, 0.0, 0.0],\n",
       "   [39.5, 39.5, 54.5, 0.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 6.0, 0.0, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.2, 0.0],\n",
       "   [0.0, 0.0, 0.0, 0.0, 0.0, 0.2]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': 0.62834,\n",
       "  'epsx': 48.2903,\n",
       "  'epsy': 46.0783,\n",
       "  'epsz': 41.2638,\n",
       "  'mepsx': 58.6505,\n",
       "  'mepsy': 53.5366,\n",
       "  'mepsz': 42.9481,\n",
       "  'modes': [0.0, 0.0, 34.3, 121.35],\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 14.29,\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '12174,42663',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -0.13333333333333336,\n",
       "  'p-Seebeck': -0.09666666666666668,\n",
       "  'n-powerfact': 18.556666666666665,\n",
       "  'p-powerfact': 19.033333333333335,\n",
       "  'ncond': 27834236.0,\n",
       "  'pcond': 27828457.333333332,\n",
       "  'nkappa': 4.087247266666669e+16,\n",
       "  'pkappa': 4.089035933333334e+16,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'na',\n",
       "  'efg': [['Ga',\n",
       "    'a',\n",
       "    '-6.282',\n",
       "    '7.616',\n",
       "    '10.671',\n",
       "    '7.616',\n",
       "    '-1.771',\n",
       "    '14.29',\n",
       "    '10.671',\n",
       "    '14.29',\n",
       "    '8.053']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14620.xml target='_blank' >JVASP-14620</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '139',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 6.018,\n",
       "  'poisson': 0.46,\n",
       "  'raw_files': ['FD-ELAST,JVASP-14620.zip,https://ndownloader.figshare.com/files/22988093',\n",
       "   'OPT-LOPTICS,JVASP-14620.zip,https://ndownloader.figshare.com/files/24247595',\n",
       "   'OPT-Bandst,JVASP-14620.zip,https://ndownloader.figshare.com/files/23790455',\n",
       "   'TBMBJ,JVASP-14620.zip,https://ndownloader.figshare.com/files/23605991',\n",
       "   'DFT-SCF,JVASP-14620.zip,https://ndownloader.figshare.com/files/23217488'],\n",
       "  'nat': 1,\n",
       "  'bulk_modulus_kv': 45.19,\n",
       "  'shear_modulus_gv': 6.45,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-140',\n",
       "  'search': '-Ga'},\n",
       " {'jid': 'JVASP-86159',\n",
       "  'spg_number': '8',\n",
       "  'spg_symbol': 'Cm',\n",
       "  'formula': 'Ca3SiBr2',\n",
       "  'formation_energy_peratom': -1.15984,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.428712142345245,\n",
       "     0.0938283540227948,\n",
       "     0.9469564939824131],\n",
       "    [2.2269872163634057, 3.829208309616257, 0.9469565852653463],\n",
       "    [0.5431170854238353, 0.3201266630988219, 11.959868382046391]],\n",
       "   'coords': [[5.53431903696033, 3.262069948896822, 7.687317872151193],\n",
       "    [2.0659204779262006, 1.2177065691107798, 2.0226024310967476],\n",
       "    [5.495084671242568, 3.238944645660036, 12.042353168881885],\n",
       "    [0.1717296375357792, 0.10122185420827787, 0.120450388798181],\n",
       "    [3.045458987828625, 1.795072263983748, 8.564715948289885],\n",
       "    [1.3597574642064756, 0.8014763211803219, 5.001821604702032]],\n",
       "   'elements': ['Ca', 'Ca', 'Ca', 'Si', 'Br', 'Br'],\n",
       "   'abc': [4.529791, 4.529798, 11.976475],\n",
       "   'angles': [75.3063, 75.3063, 57.1887],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[16.1, 13.6, 9.6, -0.0, -1.1, 0.0],\n",
       "   [13.6, 36.8, 13.0, 0.0, -1.1, -0.0],\n",
       "   [9.6, 13.0, 26.7, -0.0, -0.7, 0.0],\n",
       "   [-0.0, 0.0, -0.0, -37.1, -0.0, 73.9],\n",
       "   [-1.1, -1.1, -0.7, -0.0, 4.2, 0.0],\n",
       "   [0.0, -0.0, 0.0, 73.9, 0.0, -114.0]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.52747,\n",
       "  'epsx': 16.7975,\n",
       "  'epsy': 22.4157,\n",
       "  'epsz': 14.4217,\n",
       "  'mepsx': 18.3931,\n",
       "  'mepsy': 35.0358,\n",
       "  'mepsz': 16.2102,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '89545',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2049,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86159.xml target='_blank' >JVASP-86159</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '8',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.588,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86159.zip,https://ndownloader.figshare.com/files/25258541',\n",
       "   'OPT-Bandst,JVASP-86159.zip,https://ndownloader.figshare.com/files/24011330',\n",
       "   'TBMBJ,JVASP-86159.zip,https://ndownloader.figshare.com/files/23704508',\n",
       "   'DFT-SCF,JVASP-86159.zip,https://ndownloader.figshare.com/files/23566814'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-568791',\n",
       "  'search': '-Br-Ca-Si'},\n",
       " {'jid': 'JVASP-89980',\n",
       "  'spg_number': '189',\n",
       "  'spg_symbol': 'P-62m',\n",
       "  'formula': 'ThGaIr',\n",
       "  'formation_energy_peratom': -0.95834,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 0.0, -4.049859310728695],\n",
       "    [-3.6685657765596686, -6.354141485838521, 0.0],\n",
       "    [-3.668551176337532, 6.354133040148345, 0.0]],\n",
       "   'coords': [[-2.156714747701281, -3.7355338584131275, -2.02493],\n",
       "    [-3.023587953338849, 6.793729560115927e-05, -2.02493],\n",
       "    [-5.825267739921854, -2.618476996868006, -2.02493],\n",
       "    [-0.8747861858433597, -1.5151718230576923, 0.0],\n",
       "    [-5.587425455578293, 6.730145338083239e-05, 0.0],\n",
       "    [-4.543353676176698, -4.838829522468552, 0.0],\n",
       "    [-3.668523137516024, 2.1181155284766175, 0.0],\n",
       "    [-3.668514688231891, -2.1179831987126665, 0.0],\n",
       "    [-3.6685295586916857, -6.354069953705446, -2.02493]],\n",
       "   'elements': ['Th', 'Th', 'Th', 'Ga', 'Ga', 'Ga', 'Ir', 'Ir', 'Ir'],\n",
       "   'abc': [4.04986, 7.337132, 7.337113],\n",
       "   'angles': [120.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -4.31416,\n",
       "  'epsx': 145.8943,\n",
       "  'epsy': 145.8947,\n",
       "  'epsz': 127.501,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89980.xml target='_blank' >JVASP-89980</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '189',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 13.033,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 9,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079844',\n",
       "  'search': '-Ga-Ir-Th'},\n",
       " {'jid': 'JVASP-86212',\n",
       "  'spg_number': '23',\n",
       "  'spg_symbol': 'I222',\n",
       "  'formula': 'BaAg2SnSe4',\n",
       "  'formation_energy_peratom': -0.7482,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.111,\n",
       "  'atoms': {'lattice_mat': [[6.255258725186335,\n",
       "     -0.0079539592069926,\n",
       "     -2.4234465462279737],\n",
       "    [-3.6268085153551612, 5.462199867658721, -1.4182454195074534],\n",
       "    [0.007396209021903, 0.007953956349105, 6.708302617908045]],\n",
       "   'coords': [[1.38220583632472e-07,\n",
       "     -1.5899999892856735e-18,\n",
       "     9.456915422226001e-08],\n",
       "    [0.1511735715164568, 4.484890688309237, -0.2209565271800638],\n",
       "    [2.4846793191877725, 0.9773093116907591, 3.0875585049713026],\n",
       "    [-1.8096840224299455, 2.7350750000000117, 2.645039352645832],\n",
       "    [-1.8610386577856288, 2.9028821770044875, 0.07777906968094861],\n",
       "    [-0.6702421541248359, 4.8252275664799, 3.6218531552487243],\n",
       "    [5.768835857997712, 0.6369724414706494, 0.9297384201852615],\n",
       "    [2.0341209474178847, 2.5593178150449583, 1.1038129298788424]],\n",
       "   'elements': ['Ba', 'Ag', 'Ag', 'Sn', 'Se', 'Se', 'Se', 'Se'],\n",
       "   'abc': [6.708312, 6.708265, 6.708309],\n",
       "   'angles': [102.1839, 111.1145, 115.3865],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -1.6126,\n",
       "  'epsx': 9.2956,\n",
       "  'epsy': 9.057,\n",
       "  'epsz': 9.0162,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '170856',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86212.xml target='_blank' >JVASP-86212</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '23',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 5.705,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86212.zip,https://ndownloader.figshare.com/files/25258910',\n",
       "   'OPT-Bandst,JVASP-86212.zip,https://ndownloader.figshare.com/files/24006908',\n",
       "   'DFT-SCF,JVASP-86212.zip,https://ndownloader.figshare.com/files/23566940'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-569114',\n",
       "  'search': '-Ag-Ba-Se-Sn'},\n",
       " {'jid': 'JVASP-32216',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'ZnH4C2O6',\n",
       "  'formation_energy_peratom': -1.16569,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 3.157,\n",
       "  'atoms': {'lattice_mat': [[5.20960685471887,\n",
       "     -8.42101e-11,\n",
       "     1.793025922664831],\n",
       "    [2.559193826185688, 5.62583420346651, 1.0290312038110274],\n",
       "    [0.0750548076231616, 0.0232849554823278, 8.246654963532858]],\n",
       "   'coords': [[4.245825771066199, 4.236832499999999, 7.738092858293582],\n",
       "    [3.5980242289338, 1.4122774999999987, 3.3306171417064183],\n",
       "    [1.4751365640245528, 1.0861407182618503, 5.810110746143695],\n",
       "    [4.220705492018781, 1.767688114748759, 6.848287481627698],\n",
       "    [1.119205448496567, 1.080146885251234, 7.394925712348865],\n",
       "    [3.623144507981217, 3.8814218852512403, 4.220422518372307],\n",
       "    [6.368713435975448, 4.56296928173815, 5.258599253856306],\n",
       "    [4.317968238288869, 3.8874157182618507, 2.752246729587014],\n",
       "    [6.724644551503432, 4.568963114748764, 3.6737842876511335],\n",
       "    [3.525881761711133, 1.7616942817381505, 8.316463270412987],\n",
       "    [1.255732948441578, 1.3994134325710867, 1.6997683456811008],\n",
       "    [7.095680593581279, 4.223968432571086, 7.89426338369063],\n",
       "    [6.588117051558422, 4.249696567428915, 9.368941654318904],\n",
       "    [0.7481694064187216, 1.4251415674289132, 3.174446616309367],\n",
       "    [6.2180791892102105, 4.2108021597068745, 6.985584729191855],\n",
       "    [2.252668696140318, 4.255423772145855, 8.49268934890908],\n",
       "    [2.5066684946447837, 1.3862471597068766, 1.5236839944964247],\n",
       "    [3.139284760109986, 4.218241227854144, 5.916650354458445],\n",
       "    [5.337181505355219, 4.262862840293125, 9.545026005503576],\n",
       "    [4.704565239890016, 1.4308687721458553, 5.152059645541556],\n",
       "    [3.5696561380219376, 3.5224159699169233, 3.294915983694566],\n",
       "    [6.112887072316954, 4.927969030083075, 4.370328238777739],\n",
       "    [1.7309629276830474, 0.7211409699169267, 6.698381761222262],\n",
       "    [5.591181303859681, 1.3936862278541433, 2.576020651090921],\n",
       "    [1.6257708107897877, 1.438307840293122, 4.083125270808146],\n",
       "    [4.2741938619780635, 2.126694030083077, 7.773794016305436]],\n",
       "   'elements': ['Zn',\n",
       "    'Zn',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'H',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'C',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.509537, 6.265646, 8.247024],\n",
       "   'angles': [80.1844, 70.4864, 63.9177],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 0.0,\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [2.33, 23.67, 14.78],\n",
       "   'n': [2.58, 4.57, 3.32]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1350,\n",
       "  'optb88vdw_total_energy': -4.77246,\n",
       "  'epsx': 3.4079,\n",
       "  'epsy': 2.3472,\n",
       "  'epsz': 2.8859,\n",
       "  'mepsx': 2.3284,\n",
       "  'mepsy': 1.9263,\n",
       "  'mepsz': 2.2618,\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 76.037,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '56466',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -309.27,\n",
       "  'p-Seebeck': 374.73333333333335,\n",
       "  'n-powerfact': 586.7233333333334,\n",
       "  'p-powerfact': 2078.9966666666664,\n",
       "  'ncond': 5839.54,\n",
       "  'pcond': 13779.586666666664,\n",
       "  'nkappa': 38477706666666.68,\n",
       "  'pkappa': 133349393433333.44,\n",
       "  'ehull': 0.0299,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '1D-bulk',\n",
       "  'efg': [['H',\n",
       "    'f',\n",
       "    '-15.687',\n",
       "    '2.41',\n",
       "    '1.972',\n",
       "    '2.41',\n",
       "    '-9.319',\n",
       "    '15.872',\n",
       "    '1.972',\n",
       "    '15.872',\n",
       "    '25.006'],\n",
       "   ['C',\n",
       "    'f',\n",
       "    '-18.149',\n",
       "    '0.146',\n",
       "    '2.396',\n",
       "    '0.146',\n",
       "    '41.997',\n",
       "    '-1.071',\n",
       "    '2.396',\n",
       "    '-1.071',\n",
       "    '-23.848'],\n",
       "   ['O',\n",
       "    'f',\n",
       "    '-41.023',\n",
       "    '55.645',\n",
       "    '-69.538',\n",
       "    '55.645',\n",
       "    '-35.014',\n",
       "    '26.015',\n",
       "    '-69.538',\n",
       "    '26.015',\n",
       "    '76.037'],\n",
       "   ['Zn',\n",
       "    'e',\n",
       "    '-19.417',\n",
       "    '0.04',\n",
       "    '-20.378',\n",
       "    '0.04',\n",
       "    '-13.359',\n",
       "    '-0.119',\n",
       "    '-20.378',\n",
       "    '-0.119',\n",
       "    '32.776']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-32216.xml target='_blank' >JVASP-32216</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.612,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-32216.zip,https://ndownloader.figshare.com/files/24282485',\n",
       "   'OPT-Bandst,JVASP-32216.zip,https://ndownloader.figshare.com/files/23876564',\n",
       "   'TBMBJ,JVASP-32216.zip,https://ndownloader.figshare.com/files/23638742',\n",
       "   'DFT-SCF,JVASP-32216.zip,https://ndownloader.figshare.com/files/23324543'],\n",
       "  'nat': 26,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 4.572,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-24714',\n",
       "  'search': '-C-H-O-Zn'},\n",
       " {'jid': 'JVASP-42545',\n",
       "  'spg_number': '14',\n",
       "  'spg_symbol': 'P2_1/c',\n",
       "  'formula': 'Rb3InO3',\n",
       "  'formation_energy_peratom': -1.5471,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 2.156,\n",
       "  'atoms': {'lattice_mat': [[0.0, 7.766285048022464, -0.0302759997849622],\n",
       "    [7.089905325631626, 0.0, 0.0],\n",
       "    [0.0, -0.8270639493895986, -11.389224303008099]],\n",
       "   'coords': [[2.2913561690895996, 2.0270200062774455, -10.563138850784437],\n",
       "    [4.418949665839736, 6.65946041382181, -9.640417214805115],\n",
       "    [5.7189841702534165, 2.2117139814644475, -9.217623517987953],\n",
       "    [2.1740291702534162, 4.3139860185355525, -7.896486482012047],\n",
       "    [0.8739946658397354, -0.13376041382180862, -7.473692785194885],\n",
       "    [5.8363111690896, 4.498679993722548, -6.550971149215563],\n",
       "    [1.2535988309104018, 2.4405500062774452, -4.868528850784441],\n",
       "    [6.215915334160264, 7.07299041382181, -3.9458072148051215],\n",
       "    [4.915880829746583, 2.6252439814644473, -3.523013517987957],\n",
       "    [1.3709258297465825, 4.727516018535553, -2.2018764820120453],\n",
       "    [2.670960334160265, 0.2797695861781915, -1.7790827851948832],\n",
       "    [4.798553830910399, 4.912209993722548, -0.8563611492155634],\n",
       "    [6.460063063677826, 1.19550740742057, -0.7867105165250198],\n",
       "    [2.9151080636778235, 6.157252592579434, -4.938179483474978],\n",
       "    [4.174801936322174, 0.7819774074205705, -6.481320516525011],\n",
       "    [0.629846936322176, 5.7437225925794335, -10.632789483474989],\n",
       "    [2.5242689811600956, 4.9949676330219255, -10.945263057141577],\n",
       "    [0.31350159990659293, 0.09072193106439834, -10.258225323840994],\n",
       "    [6.64840515720218, 4.755441919097925, -9.189109134783447],\n",
       "    [3.1034501572021838, 1.7702580809020712, -7.925000865216553],\n",
       "    [3.8584565999065976, 6.434978068935602, -6.855884676159005],\n",
       "    [6.069223981160091, 1.5307323669780748, -6.168846942858422],\n",
       "    [1.0206860188399038, 5.408497633021925, -5.25065305714158],\n",
       "    [3.2314534000934083, 0.5042519310643983, -4.563615323840995],\n",
       "    [3.98645984279782, 5.168971919097926, -3.4944991347834464],\n",
       "    [0.44150484279781604, 2.183788080902071, -2.230390865216555],\n",
       "    [6.776408400093402, 6.848508068935602, -1.1612746761590023],\n",
       "    [4.565641018839909, 1.944262366978075, -0.47423694285841994]],\n",
       "   'elements': ['Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'Rb',\n",
       "    'In',\n",
       "    'In',\n",
       "    'In',\n",
       "    'In',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [7.766349, 7.08991, 11.41921],\n",
       "   'angles': [90.0, 93.93, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [40.86, 20.81, 67.77],\n",
       "   'n': [0.54, 0.55, 0.34]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -2.29524,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -112.95,\n",
       "  'p-Seebeck': 466.42,\n",
       "  'n-powerfact': 771.2766666666666,\n",
       "  'p-powerfact': 95.08666666666666,\n",
       "  'ncond': 58192.14000000001,\n",
       "  'pcond': 428.68333333333334,\n",
       "  'nkappa': 114470944666666.64,\n",
       "  'pkappa': 5698971633333.333,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42545.xml target='_blank' >JVASP-42545</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '14',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.439,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-42545.zip,https://ndownloader.figshare.com/files/23366729'],\n",
       "  'nat': 28,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-849527',\n",
       "  'search': '-In-O-Rb'},\n",
       " {'jid': 'JVASP-98193',\n",
       "  'spg_number': '142',\n",
       "  'spg_symbol': 'I4_1/acd',\n",
       "  'formula': 'ErB4Rh4',\n",
       "  'formation_energy_peratom': -0.57159,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.870671573534115, 6.907e-12, -3.092204163848379],\n",
       "    [-1.3916727777330127, 6.728251984592266, -3.092204163858647],\n",
       "    [-0.0188260096063974, -0.023118479524874, 9.13735912378228]],\n",
       "   'coords': [[0.33225, 2.51731375, 0.7382399999999998],\n",
       "    [5.12792, 4.18781625, 2.2147199999999994],\n",
       "    [3.07175, 5.88143875, -2.3539600000000003],\n",
       "    [2.3884199999999995, 0.82369125, 5.30692],\n",
       "    [5.1688856003211505, 5.853699655835437, -0.22612010481284814],\n",
       "    [3.5048648492305228, 3.810271743048412, 4.655560104812849],\n",
       "    [5.291695460700223, 0.446146743048409, 5.710648801724994],\n",
       "    [1.2695767375498506, 5.283936043990205, 0.28905893204227656],\n",
       "    [0.2912843996788485, 0.8514303441645635, 3.1790801048128494],\n",
       "    [1.9553051507694763, 2.894858256951588, -1.7026001048128512],\n",
       "    [5.078664240848174, 4.4031554221760985, -3.9418902351301295],\n",
       "    [0.5342745938102572, 2.4895746558354355, 3.718989764869871],\n",
       "    [1.9545342689610434, 4.785318956009796, 1.810991198275004],\n",
       "    [0.38150575915182405, 2.301974577823902, 6.8948502351301295],\n",
       "    [0.16847453929977674, 6.258983256951591, -2.757688801724996],\n",
       "    [4.1905932624501485, 1.4211939560097953, 2.6639010679577244],\n",
       "    [3.505635731038957, 1.9198110439902034, 1.1419688017249958],\n",
       "    [0.7766663706215233, 5.666099577823899, 4.857738932042273],\n",
       "    [4.925895406189742, 4.2155553441645655, -0.76602976486987],\n",
       "    [4.6835036293784755, 1.0390304221761009, -1.904778932042274],\n",
       "    [6.372092903082709, 1.1756092845649768, 2.158693418019693],\n",
       "    [1.459028350692903, 3.5795632097688603, 5.362946581980307],\n",
       "    [0.30716221557214957, 0.2154382097688596, 7.74061925975706],\n",
       "    [2.2693240095877547, 0.35599500744348805, 2.2217967019165523],\n",
       "    [-0.911922903082711, 5.529520715435024, 0.794266581980306],\n",
       "    [4.001141649307097, 3.125566790231139, -2.409986581980306],\n",
       "    [2.562501791420602, 2.985009992556513, 2.8732207402429393],\n",
       "    [0.12976710207435332, 4.539734284564974, 3.1088359758601976],\n",
       "    [5.1625788909328945, 2.2828325131096525, 4.412804024139798],\n",
       "    [5.15300778442785, 6.489691790231139, -4.787659259757058],\n",
       "    [3.1908459904122437, 6.349134992556511, 0.7311632980834459],\n",
       "    [0.2975911090671058, 4.422297486890348, -1.4598440241397996],\n",
       "    [2.8976682085793977, 3.7201200074434877, 0.07973925975705658],\n",
       "    [2.6190427558121416, 5.646957513109651, 3.6982767019165514],\n",
       "    [2.8411272441878594, 1.0581724868903484, -0.7453167019165513],\n",
       "    [5.330402897925647, 2.165395715435024, -0.15587597586019994]],\n",
       "   'elements': ['Er',\n",
       "    'Er',\n",
       "    'Er',\n",
       "    'Er',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'B',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh',\n",
       "    'Rh'],\n",
       "   'abc': [7.534441, 7.534441, 9.137409],\n",
       "   'angles': [114.3485, 114.3485, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.13397,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '60779,613813',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0068,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98193.xml target='_blank' >JVASP-98193</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '142',\n",
       "  'crys': 'tetragonal',\n",
       "  'density': 9.806,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 36,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-14481',\n",
       "  'search': '-B-Er-Rh'},\n",
       " {'jid': 'JVASP-42312',\n",
       "  'spg_number': '3',\n",
       "  'spg_symbol': 'P2',\n",
       "  'formula': 'V4OF11',\n",
       "  'formation_energy_peratom': -2.97157,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.369058764066823, 0.0813046992199415],\n",
       "    [5.050403230744777, 0.0, 0.0],\n",
       "    [0.0, -0.5349938961935462, -7.260197374294123]],\n",
       "   'coords': [[2.4811734095675955, 2.289963487548017, -5.312650585859548],\n",
       "    [2.4811734095675955, 2.544106512451986, -1.8662494141404529],\n",
       "    [5.042825021684806, 4.96642388344451, -5.369115528090082],\n",
       "    [5.042825021684806, -0.1323538834445106, -1.809784471909918],\n",
       "    [2.073079469232525, 2.4170350000000003, -3.5894500000000003],\n",
       "    [0.6361088493658, -0.267495, -3.6301],\n",
       "    [0.9308585011864013, 1.2472558776340135, -5.857783979376629],\n",
       "    [0.9308585011864013, 3.5868141223659875, -1.3211160206233754],\n",
       "    [1.5696702651388181, 0.9010892012234107, -1.3375494383384692],\n",
       "    [1.5696702651388181, 3.93298079877659, -5.841350561661531],\n",
       "    [3.0765938372263304, 2.68453, 0.04065],\n",
       "    [3.4726185723723724, 0.6240451127847187, -4.989955260918864],\n",
       "    [3.4726185723723724, 4.210024887215281, -2.188944739081133],\n",
       "    [4.128408818354209, 1.5235763649786773, -2.1970478919882805],\n",
       "    [4.128408818354209, 3.310493635021323, -4.9818521080117195],\n",
       "    [4.416713717966966, 0.0, 0.0]],\n",
       "   'elements': ['V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'V',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [5.369675, 5.0504, 7.279885],\n",
       "   'angles': [90.0, 95.0819, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 7.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.48667,\n",
       "  'epsx': 94.0304,\n",
       "  'epsy': 97.327,\n",
       "  'epsz': 106.3006,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 6.571,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -24.22,\n",
       "  'p-Seebeck': -23.30666666666667,\n",
       "  'n-powerfact': 208.74333333333334,\n",
       "  'p-powerfact': 217.12666666666667,\n",
       "  'ncond': 94434.06666666667,\n",
       "  'pcond': 93447.46666666667,\n",
       "  'nkappa': 175360983333333.34,\n",
       "  'pkappa': 177535170000000.0,\n",
       "  'ehull': 0.016,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-42312.xml target='_blank' >JVASP-42312</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '3',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 3.62,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-42312.zip,https://ndownloader.figshare.com/files/24809171',\n",
       "   'OPT-Bandst,JVASP-42312.zip,https://ndownloader.figshare.com/files/23938106',\n",
       "   'DFT-SCF,JVASP-42312.zip,https://ndownloader.figshare.com/files/23375972'],\n",
       "  'nat': 16,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-780915',\n",
       "  'search': '-F-O-V'},\n",
       " {'jid': 'JVASP-64112',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4HfV',\n",
       "  'formation_energy_peratom': 1.43376,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 4.83358304122306, 4.83358304122306],\n",
       "    [4.83358304122306, 0.0, 4.83358304122306],\n",
       "    [4.83358304122306, 4.83358304122306, 0.0]],\n",
       "   'coords': [[6.043048564259918, 3.624116269320038, 3.624116269320038],\n",
       "    [6.043048564259918, 6.043048564259918, 6.043048564259918],\n",
       "    [3.624116269320038, 6.043048564259918, 3.6241162693200386],\n",
       "    [3.6241162693200386, 3.6241162693200386, 6.043048564259918],\n",
       "    [2.41679, 2.41679, 2.41679],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Hf', 'V'],\n",
       "   'abc': [6.835714, 6.835714, 6.835714],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 50,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.53286,\n",
       "  'epsx': 265.908,\n",
       "  'epsy': 265.908,\n",
       "  'epsz': 265.908,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.4338,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64112.xml target='_blank' >JVASP-64112</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.725,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64112.zip,https://ndownloader.figshare.com/files/24861149',\n",
       "   'OPT-Bandst,JVASP-64112.zip,https://ndownloader.figshare.com/files/23977409',\n",
       "   'DFT-SCF,JVASP-64112.zip,https://ndownloader.figshare.com/files/23472527'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-f11a81f9dd5dd806',\n",
       "  'search': '-Ba-Hf-V'},\n",
       " {'jid': 'JVASP-97394',\n",
       "  'spg_number': '9',\n",
       "  'spg_symbol': 'Cc',\n",
       "  'formula': 'Cd4GeS6',\n",
       "  'formation_energy_peratom': -0.60165,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 1.236,\n",
       "  'atoms': {'lattice_mat': [[6.8826032233849075,\n",
       "     6.38416e-11,\n",
       "     2.0722680613094533],\n",
       "    [3.1465427932658403, 6.16649927383281, 2.0151135307839807],\n",
       "    [0.0021072358817886, 0.0091596058391781, 12.45869596349698]],\n",
       "   'coords': [[1.9742331663808947, 0.005133712136024922, 8.568462072952975],\n",
       "    [6.027755610818819, 1.500399723579816, 7.716609433221126],\n",
       "    [6.0532928819764935, 4.588229723579888, 14.487192643948475],\n",
       "    [8.460260125797369, 4.195289609984299, 11.296724023116406],\n",
       "    [5.782447498992668, 1.107459609984324, 3.7275718629736465],\n",
       "    [5.417136049001735, 1.6040007792442994, 11.889626012040049],\n",
       "    [4.256277457483161, 4.682670779244233, 5.844934663059085],\n",
       "    [2.0779315238498324, 3.0838037121359814, 2.904513964706396],\n",
       "    [7.155920597031585, 4.955179846999728, 7.874997766430371],\n",
       "    [1.8786785233416845, 1.8765098469997203, 11.981252642931208],\n",
       "    [6.419076571444545, 0.27319316021459705, 9.930465473685878],\n",
       "    [7.444989157837929, 5.155971864982562, 5.671104381026505],\n",
       "    [3.3690089507669545, 0.8305010081801639, 13.28953647119045],\n",
       "    [3.6757346791554006, 0.7963155506540361, 6.739986730337418],\n",
       "    [8.553535614345838, 3.884145550653915, 14.971529523644726],\n",
       "    [6.944282440844938, 0.6171608724425575, 13.904775728355478],\n",
       "    [1.8703912553180597, 3.695830872442477, 6.6819162374535095],\n",
       "    [0.6118674763455199, 1.0519674819169629, 3.5885701739877165],\n",
       "    [5.96544110778932, 4.13979748191708, 11.963362536537089],\n",
       "    [2.8544834389922005, 2.077301864982308, 9.98412750587137],\n",
       "    [5.191007034219607, 3.9091710081803432, 8.142948223049736],\n",
       "    [4.502595244986609, 3.351863160214577, 3.6582649966235716]],\n",
       "   'elements': ['Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Cd',\n",
       "    'Ge',\n",
       "    'Ge',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S',\n",
       "    'S'],\n",
       "   'abc': [7.187801, 7.210208, 12.458704],\n",
       "   'angles': [73.7289, 73.2339, 60.1028],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.14431,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '80112,26214',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97394.xml target='_blank' >JVASP-97394</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '9',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 4.49,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 22,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-5151',\n",
       "  'search': '-Cd-Ge-S'},\n",
       " {'jid': 'JVASP-18826',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'MnAlFe2',\n",
       "  'formation_energy_peratom': -0.19524,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.4709209595661688,\n",
       "     -1.1280428e-09,\n",
       "     2.0039373178458364],\n",
       "    [1.156973984784277, 3.272415302373261, 2.0039373178458364],\n",
       "    [-1.1678359e-09, -8.257845e-10, 4.007873639737174]],\n",
       "   'coords': [[2.313945, 1.63621, 4.007875],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.1569725, 0.818105, 2.0039375],\n",
       "    [3.4709175, 2.454315, 6.0118125]],\n",
       "   'elements': ['Mn', 'Al', 'Fe', 'Fe'],\n",
       "   'abc': [4.007875, 4.007878, 4.00787],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 2.039,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[256.2, 183.2, 183.2, -0.0, 0.0, -0.0],\n",
       "   [183.2, 256.2, 183.2, -0.0, -0.0, 0.0],\n",
       "   [183.2, 183.2, 256.2, 0.0, 0.0, -0.0],\n",
       "   [-0.0, -0.0, 0.0, 100.6, 0.0, -0.0],\n",
       "   [0.0, -0.0, 0.0, 0.0, 100.6, 0.0],\n",
       "   [-0.0, 0.0, -0.0, 0.0, 0.0, 100.6]],\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -4.45244,\n",
       "  'epsx': 146.0516,\n",
       "  'epsy': 146.0515,\n",
       "  'epsz': 146.0516,\n",
       "  'mepsx': 221.0066,\n",
       "  'mepsy': 221.0073,\n",
       "  'mepsz': 221.0061,\n",
       "  'modes': [-0.12,\n",
       "   -0.12,\n",
       "   -0.12,\n",
       "   121.29,\n",
       "   140.96,\n",
       "   153.72,\n",
       "   156.27,\n",
       "   179.72,\n",
       "   183.56,\n",
       "   238.01,\n",
       "   242.68,\n",
       "   355.95,\n",
       "   360.97,\n",
       "   377.91],\n",
       "  'magmom_outcar': 2.0370000000000004,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '57806',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 0.38999999999999996,\n",
       "  'p-Seebeck': 5.72,\n",
       "  'n-powerfact': 0.06,\n",
       "  'p-powerfact': 11.82,\n",
       "  'ncond': 362154.79000000004,\n",
       "  'pcond': 361667.6666666667,\n",
       "  'nkappa': 896415376666666.6,\n",
       "  'pkappa': 906997643333333.5,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-18826.xml target='_blank' >JVASP-18826</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 7.062,\n",
       "  'poisson': 0.35,\n",
       "  'raw_files': ['FD-ELAST,JVASP-18826.zip,https://ndownloader.figshare.com/files/23068607',\n",
       "   'FD-ELAST,JVASP-18826.zip,https://ndownloader.figshare.com/files/23037557',\n",
       "   'OPT-LOPTICS,JVASP-18826.zip,https://ndownloader.figshare.com/files/24261083',\n",
       "   'OPT-Bandst,JVASP-18826.zip,https://ndownloader.figshare.com/files/23832443',\n",
       "   'TBMBJ,JVASP-18826.zip,https://ndownloader.figshare.com/files/23619029',\n",
       "   'DFT-SCF,JVASP-18826.zip,https://ndownloader.figshare.com/files/23265716'],\n",
       "  'nat': 4,\n",
       "  'bulk_modulus_kv': 207.53,\n",
       "  'shear_modulus_gv': 74.96,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-31185',\n",
       "  'search': '-Al-Fe-Mn'},\n",
       " {'jid': 'JVASP-86979',\n",
       "  'spg_number': '15',\n",
       "  'spg_symbol': 'C2/c',\n",
       "  'formula': 'ThC2',\n",
       "  'formation_energy_peratom': -0.38818,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.9020001613090693,\n",
       "     -0.0052968416859586,\n",
       "     0.8085006653024845],\n",
       "    [1.5771040189235823, 3.569086016649448, 0.8085006652048923],\n",
       "    [0.0024014039730155, 0.0015618607424817, 6.766628331983945]],\n",
       "   'coords': [[3.424488632650359, 0.7301566653805078, 2.5001575000003786],\n",
       "    [2.0570113673496406, 2.8351933346194915, 5.883472499999622],\n",
       "    [1.3388881760432583, 1.5403750071862612, 3.512922970312874],\n",
       "    [3.529385244335542, 2.9651480169962134, 1.4873920296851728],\n",
       "    [1.9521147556644585, 0.6002019830037874, 6.896237970314826],\n",
       "    [4.142611823956741, 2.0249749928137386, 4.870707029687126]],\n",
       "   'elements': ['Th', 'Th', 'C', 'C', 'C', 'C'],\n",
       "   'abc': [3.984884, 3.984886, 6.766631],\n",
       "   'angles': [78.2736, 78.2736, 64.6902],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1000,\n",
       "  'optb88vdw_total_energy': -7.23896,\n",
       "  'epsx': 107.2281,\n",
       "  'epsy': 112.1142,\n",
       "  'epsz': 54.9763,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '26568,202306',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86979.xml target='_blank' >JVASP-86979</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '15',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 9.02,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-86979.zip,https://ndownloader.figshare.com/files/25257119',\n",
       "   'OPT-Bandst,JVASP-86979.zip,https://ndownloader.figshare.com/files/24011252',\n",
       "   'DFT-SCF,JVASP-86979.zip,https://ndownloader.figshare.com/files/23568746'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-7224',\n",
       "  'search': '-C-Th'},\n",
       " {'jid': 'JVASP-64960',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BeFe4Re',\n",
       "  'formation_energy_peratom': 0.14577,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[-0.0, 3.24316049942265, 3.24316049942265],\n",
       "    [3.24316049942265, -0.0, 3.24316049942265],\n",
       "    [3.24316049942265, 3.24316049942265, -0.0]],\n",
       "   'coords': [[0.0, 0.0, 0.0],\n",
       "    [4.059615194851961, 2.4267015619880246, 2.4267015619880246],\n",
       "    [4.059615194851961, 4.059615194851961, 4.059615194851961],\n",
       "    [2.4267015619880246, 4.059615194851961, 2.426701561988025],\n",
       "    [2.426701561988025, 2.426701561988025, 4.059615194851961],\n",
       "    [1.62158, 1.62158, 1.62158]],\n",
       "   'elements': ['Be', 'Fe', 'Fe', 'Fe', 'Fe', 'Re'],\n",
       "   'abc': [4.586521, 4.586521, 4.586521],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 4.384,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 800,\n",
       "  'optb88vdw_total_energy': -4.84875,\n",
       "  'epsx': 303.6897,\n",
       "  'epsy': 303.6897,\n",
       "  'epsz': 303.6897,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 4.438,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.2613,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64960.xml target='_blank' >JVASP-64960</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 10.189,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64960.zip,https://ndownloader.figshare.com/files/24864392',\n",
       "   'OPT-Bandst,JVASP-64960.zip,https://ndownloader.figshare.com/files/23975972',\n",
       "   'DFT-SCF,JVASP-64960.zip,https://ndownloader.figshare.com/files/23489462'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-ad8c5390167aea3c',\n",
       "  'search': '-Be-Fe-Re'},\n",
       " {'jid': 'JVASP-91751',\n",
       "  'spg_number': '198',\n",
       "  'spg_symbol': 'P2_13',\n",
       "  'formula': 'GaPd',\n",
       "  'formation_energy_peratom': -0.60454,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.960167509560586, 0.0, 0.0],\n",
       "    [0.0, 4.960167509560586, 0.0],\n",
       "    [0.0, 0.0, 4.960167509560586]],\n",
       "   'coords': [[2.0227875727537814, 4.502872572753746, 2.9373824272462543],\n",
       "    [4.502872572753746, 2.9373824272462543, 2.0227875727537814],\n",
       "    [2.9373824272462543, 2.0227875727537814, 4.502872572753746],\n",
       "    [0.4572974272462186, 0.4572974272462186, 0.4572974272462186],\n",
       "    [0.5423906405102076, 3.0224756405102076, 4.417779359489792],\n",
       "    [3.0224756405102076, 4.417779359489792, 0.5423906405102076],\n",
       "    [4.417779359489792, 0.5423906405102076, 3.0224756405102076],\n",
       "    [1.9376943594897924, 1.9376943594897924, 1.9376943594897924]],\n",
       "   'elements': ['Ga', 'Ga', 'Ga', 'Ga', 'Pd', 'Pd', 'Pd', 'Pd'],\n",
       "   'abc': [4.96017, 4.96017, 4.96017],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 115,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -1.41977,\n",
       "  'epsx': 96.0649,\n",
       "  'epsy': 96.0649,\n",
       "  'epsz': 96.0649,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91751.xml target='_blank' >JVASP-91751</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '198',\n",
       "  'crys': 'cubic',\n",
       "  'density': 9.587,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1078526',\n",
       "  'search': '-Ga-Pd'},\n",
       " {'jid': 'JVASP-12019',\n",
       "  'spg_number': '12',\n",
       "  'spg_symbol': 'C2/m',\n",
       "  'formula': 'CoO2',\n",
       "  'formation_energy_peratom': -0.92667,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[2.795649724049663,\n",
       "     0.0007354801914476,\n",
       "     0.3573483443393436],\n",
       "    [1.3745418007420567, 2.4343978230092853, 0.3573483209838801],\n",
       "    [0.0531040853269031, 0.0310098578406599, 9.780457277430092]],\n",
       "   'coords': [[4.169156034769446, 2.43453624510268, 0.7796653132974309],\n",
       "    [1.5601685179920546, 0.9110470955325678, 9.160219342201984],\n",
       "    [2.6610513743285, 1.5538941234947514, 1.46486077874064]],\n",
       "   'elements': ['Co', 'O', 'O'],\n",
       "   'abc': [2.818396, 2.818397, 9.780653],\n",
       "   'angles': [82.4047, 82.4047, 59.9954],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.938,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': [[260.9, 54.7, 19.6, 0.0, 1.7, 0.0],\n",
       "   [54.7, 249.0, 21.1, 0.0, 3.4, 0.0],\n",
       "   [19.6, 21.1, 11.7, 0.0, -1.4, 0.0],\n",
       "   [0.0, 0.0, 0.0, 114.5, -0.0, 1.0],\n",
       "   [1.7, 3.4, -1.4, -0.0, 0.7, -0.0],\n",
       "   [0.0, 0.0, 0.0, 1.0, -0.0, -0.1]],\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 30,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -4.52287,\n",
       "  'epsx': 58.9059,\n",
       "  'epsy': 54.7192,\n",
       "  'epsz': 8.3478,\n",
       "  'mepsx': 48.2382,\n",
       "  'mepsy': 48.7288,\n",
       "  'mepsz': 3.9884,\n",
       "  'modes': [-0.19,\n",
       "   0.02,\n",
       "   0.04,\n",
       "   181.89,\n",
       "   260.37,\n",
       "   310.29,\n",
       "   390.93,\n",
       "   440.67,\n",
       "   506.11,\n",
       "   549.17,\n",
       "   576.7,\n",
       "   577.76,\n",
       "   603.03,\n",
       "   637.45,\n",
       "   639.15,\n",
       "   639.28,\n",
       "   639.54,\n",
       "   693.37],\n",
       "  'magmom_outcar': 0.9059999999999999,\n",
       "  'max_efg': 22.513,\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '95440,54958',\n",
       "  'dfpt_piezo_max_eij': 0.0,\n",
       "  'dfpt_piezo_max_dij': 0.0,\n",
       "  'dfpt_piezo_max_dielectric': 152.92949018,\n",
       "  'dfpt_piezo_max_dielectric_electronic': 137.80047387,\n",
       "  'dfpt_piezo_max_dielectric_ionic': 15.12901631,\n",
       "  'max_ir_mode': 532.63,\n",
       "  'min_ir_mode': 432.25,\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.1402,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '2D-bulk',\n",
       "  'efg': [['Co',\n",
       "    'a',\n",
       "    '-9.409',\n",
       "    '0.26',\n",
       "    '-3.763',\n",
       "    '0.26',\n",
       "    '-9.702',\n",
       "    '-2.198',\n",
       "    '-3.763',\n",
       "    '-2.198',\n",
       "    '19.11'],\n",
       "   ['O',\n",
       "    'i',\n",
       "    '11.079',\n",
       "    '-0.314',\n",
       "    '4.349',\n",
       "    '-0.314',\n",
       "    '11.434',\n",
       "    '2.539',\n",
       "    '4.349',\n",
       "    '2.539',\n",
       "    '-22.513']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-12019.xml target='_blank' >JVASP-12019</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 1.66,\n",
       "  'spg': '12',\n",
       "  'crys': 'monoclinic',\n",
       "  'density': 2.271,\n",
       "  'poisson': 0.25,\n",
       "  'raw_files': ['FD-ELAST,JVASP-12019.zip,https://ndownloader.figshare.com/files/22991828',\n",
       "   'DFPT,JVASP-12019.zip,https://ndownloader.figshare.com/files/22947071',\n",
       "   'OPT-LOPTICS,JVASP-12019.zip,https://ndownloader.figshare.com/files/24241562',\n",
       "   'OPT-Bandst,JVASP-12019.zip,https://ndownloader.figshare.com/files/23779814',\n",
       "   'TBMBJ,JVASP-12019.zip,https://ndownloader.figshare.com/files/23579156',\n",
       "   'DFT-SCF,JVASP-12019.zip,https://ndownloader.figshare.com/files/23198996'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 79.16,\n",
       "  'shear_modulus_gv': 51.43,\n",
       "  'mbj_bandgap': 0.0,\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-556750',\n",
       "  'search': '-Co-O'},\n",
       " {'jid': 'JVASP-47969',\n",
       "  'spg_number': '63',\n",
       "  'spg_symbol': 'Cmcm',\n",
       "  'formula': 'LiNiPO4',\n",
       "  'formation_energy_peratom': -1.96495,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.744,\n",
       "  'atoms': {'lattice_mat': [[5.401992033835436, 0.0, 0.0],\n",
       "    [0.0, 6.10903847127757, 0.0],\n",
       "    [0.0, 0.0, 8.177986819074826]],\n",
       "   'coords': [[1.2043938319582401, 1.5269388896550045, 4.735415397676188],\n",
       "    [3.905388831958237, 1.5275811103449943, 0.6464203976761872],\n",
       "    [1.2043938319582401, 4.581458889655007, 7.5315696023238115],\n",
       "    [3.905388831958237, 4.582101110344993, 3.442574602323811],\n",
       "    [3.90571286395015, -4.585707221960878e-05, 6.133553040459268],\n",
       "    [1.2047178639501503, 3.0545658570722223, 2.0445580404592696],\n",
       "    [3.90571286395015, 3.0544741429277824, 6.133431959540731],\n",
       "    [1.2047178639501503, 4.585707221838697e-05, 2.0444369595407306],\n",
       "    [1.2046751440677794, 4.581605080068202, 4.9121426883321435],\n",
       "    [3.90567014406778, 4.581954919931798, 0.8231476883321385],\n",
       "    [1.2046751440677794, 1.5270850800681994, 7.354842311667856],\n",
       "    [3.90567014406778, 1.527434919931802, 3.2658473116678652],\n",
       "    [2.450144728568674, 4.58171901418393, 5.891113702449687],\n",
       "    [1.2047630921016905, 3.3137001630649707, 4.059261226397073],\n",
       "    [3.905758092101687, 5.84985983693503, 8.148256226397072],\n",
       "    [5.151139728568673, 4.58184098581607, 1.8021187024496874],\n",
       "    [2.6602941415025976, 4.581911161256406, 1.802270847171106],\n",
       "    [3.9055021858608407, 3.314186440717677, -0.02992204500652661],\n",
       "    [1.2045071858608436, 2.794853559282328, 0.029922045006527426],\n",
       "    [2.6602941415025976, 1.527391161256402, 2.2867241528288953],\n",
       "    [2.450144728568674, 1.5271990141839302, 6.3758712975503125],\n",
       "    [1.2047630921016905, 0.2591801630649719, 0.029733773602928393],\n",
       "    [3.905758092101687, 2.795339836935028, 4.118728773602928],\n",
       "    [5.151139728568673, 1.5273209858160712, 2.286876297550313],\n",
       "    [5.361289141502597, 4.581648838743594, 5.89126584717111],\n",
       "    [3.9055021858608407, 0.25966644071767403, 4.118917045006528],\n",
       "    [5.361289141502597, 1.5271288387435966, 6.375719152828889],\n",
       "    [1.2045071858608436, 5.8493735592823235, 4.059072954993471]],\n",
       "   'elements': ['Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Li',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'Ni',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'P',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O'],\n",
       "   'abc': [5.40199, 6.10904, 8.17799],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 8.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [3.96, 4.66, 1.59], 'n': [1.17, 2.96, 2.93]},\n",
       "  'kpoint_length_unit': 20,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1300,\n",
       "  'optb88vdw_total_energy': -4.69306,\n",
       "  'epsx': 74.0849,\n",
       "  'epsy': 41.3295,\n",
       "  'epsz': 80.1069,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 7.756,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -322.71,\n",
       "  'p-Seebeck': 305.19666666666666,\n",
       "  'n-powerfact': 1236.14,\n",
       "  'p-powerfact': 512.5233333333333,\n",
       "  'ncond': 10626.353333333333,\n",
       "  'pcond': 5426.776666666667,\n",
       "  'nkappa': 82793678000000.0,\n",
       "  'pkappa': 33148265333333.344,\n",
       "  'ehull': 0.0177,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-47969.xml target='_blank' >JVASP-47969</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '63',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 3.953,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-47969.zip,https://ndownloader.figshare.com/files/24825392',\n",
       "   'OPT-Bandst,JVASP-47969.zip,https://ndownloader.figshare.com/files/23941526',\n",
       "   'TBMBJ,JVASP-47969.zip,https://ndownloader.figshare.com/files/23667704',\n",
       "   'DFT-SCF,JVASP-47969.zip,https://ndownloader.figshare.com/files/23430074'],\n",
       "  'nat': 14,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763061',\n",
       "  'search': '-Li-Ni-O-P'},\n",
       " {'jid': 'JVASP-107788',\n",
       "  'spg_number': '221',\n",
       "  'spg_symbol': 'Pm-3m',\n",
       "  'formula': 'SrCrO3',\n",
       "  'formation_energy_peratom': -2.65041,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[3.8327955329913523, -0.0, 2e-16],\n",
       "    [6e-16, 3.8327955329913523, 2e-16],\n",
       "    [-0.0, -0.0, 3.8327955329913523]],\n",
       "   'coords': [[1.9164027979439866, 1.9164027979439866, 1.9164027979439866],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [1.9164027979439866, 0.0, 0.0],\n",
       "    [0.0, 1.9164027979439866, 0.0],\n",
       "    [0.0, 0.0, 1.9164027979439866]],\n",
       "   'elements': ['Sr', 'Cr', 'O', 'O', 'O'],\n",
       "   'abc': [3.8328, 3.8328, 3.8328],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 1.949,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.69996,\n",
       "  'epsx': 6.4256,\n",
       "  'epsy': 6.4256,\n",
       "  'epsz': 6.4256,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 1.8499999999999999,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107788.xml target='_blank' >JVASP-107788</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '221',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.533,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 5,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-20029',\n",
       "  'search': '-Cr-O-Sr'},\n",
       " {'jid': 'JVASP-2148',\n",
       "  'spg_number': '194',\n",
       "  'spg_symbol': 'P6_3/mmc',\n",
       "  'formula': 'Na3P',\n",
       "  'formation_energy_peratom': -0.43602,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.519,\n",
       "  'atoms': {'lattice_mat': [[2.47333841396356, -4.283948759648108, 0.0],\n",
       "    [2.47333841396356, 4.283948759648108, 0.0],\n",
       "    [0.0, 0.0, 8.80809628217741]],\n",
       "   'coords': [[0.0, 0.0, 6.606075],\n",
       "    [0.0, 0.0, 2.202025],\n",
       "    [2.47334, -1.4279861892999726, 3.700854200472071],\n",
       "    [2.47334, 1.4279861892999723, 8.104904200472072],\n",
       "    [2.47334, 1.4279861892999723, 5.107245799527927],\n",
       "    [2.47334, -1.4279861892999726, 0.7031957995279283],\n",
       "    [2.47334, -1.4279861892999726, 6.606075],\n",
       "    [2.47334, 1.4279861892999723, 2.202025]],\n",
       "   'elements': ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'P', 'P'],\n",
       "   'abc': [4.94668, 4.94668, 8.8081],\n",
       "   'angles': [90.0, 90.0, 120.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [1.67, 1.67, 5.41], 'n': [0.12, 0.12, 0.13]},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 850,\n",
       "  'optb88vdw_total_energy': -0.72084,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 24.66,\n",
       "  'avg_elec_mass': 0.12333333333333334,\n",
       "  'avg_hole_mass': 2.9166666666666665,\n",
       "  'icsd': '26884,171012,644925',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': -45.27,\n",
       "  'p-Seebeck': 378.5733333333333,\n",
       "  'n-powerfact': 247.90666666666667,\n",
       "  'p-powerfact': 1802.9000000000003,\n",
       "  'ncond': 120979.10333333335,\n",
       "  'pcond': 12340.21,\n",
       "  'nkappa': 185699526666666.66,\n",
       "  'pkappa': 121614467999999.98,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [['Na',\n",
       "    'b',\n",
       "    '-12.329',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-12.33',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '24.66'],\n",
       "   ['Na',\n",
       "    'f',\n",
       "    '4.479',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '0.0',\n",
       "    '4.478',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '-8.958'],\n",
       "   ['P',\n",
       "    'c',\n",
       "    '-4.657',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-0.0',\n",
       "    '-4.657',\n",
       "    '0.0',\n",
       "    '-0.0',\n",
       "    '0.0',\n",
       "    '9.314']],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-2148.xml target='_blank' >JVASP-2148</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '194',\n",
       "  'crys': 'hexagonal',\n",
       "  'density': 1.778,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-Bandst,JVASP-2148.zip,https://ndownloader.figshare.com/files/23712284',\n",
       "   'DFT-SCF,JVASP-2148.zip,https://ndownloader.figshare.com/files/23152958'],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1598',\n",
       "  'search': '-Na-P'},\n",
       " {'jid': 'JVASP-98049',\n",
       "  'spg_number': '225',\n",
       "  'spg_symbol': 'Fm-3m',\n",
       "  'formula': 'Ta6Fe16Si7',\n",
       "  'formation_energy_peratom': -0.44277,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[6.84938891863269,\n",
       "     1.15896e-11,\n",
       "     3.9544963885768216],\n",
       "    [2.283129636228748, 6.457665152270239, 3.954496388576822],\n",
       "    [1.19984e-11, 8.4842e-12, 7.90899278711209]],\n",
       "   'coords': [[7.277213529722624, 5.145769567927345, 7.908997968461644],\n",
       "    [3.210783235138692, 5.145769567927344, 10.256748342674603],\n",
       "    [3.2107832351386882, 5.145769567927341, 5.5612416573254],\n",
       "    [5.921736764861311, 1.3119004320726595, 10.2567483426746],\n",
       "    [1.8553064702773765, 1.3119004320726562, 7.9089920315383555],\n",
       "    [5.921736764861307, 1.3119004320726568, 5.561241657325398],\n",
       "    [1.579907049877624, 1.1171635385169323, 5.172514022344674],\n",
       "    [7.552612950122388, 5.340506461483076, 13.08151048329619],\n",
       "    [7.552612950122375, 5.340506461483067, 10.645475977655325],\n",
       "    [3.4728951531051258, 2.455708921891376, 6.015231371282463],\n",
       "    [5.659624846894873, 4.001961078108624, 6.015233844815193],\n",
       "    [2.3795303747041596, 4.001961078108623, 7.908993842323594],\n",
       "    [4.566260022831302, 0.9094568302508373, 7.908993842323595],\n",
       "    [6.752989625295841, 2.4557089218913783, 7.908996157676407],\n",
       "    [4.5662599771687, 5.548213169749165, 7.908996157676408],\n",
       "    [2.2831300228313074, 3.1061794490259147, 3.9544983095657154],\n",
       "    [3.689575968738666, 1.1171635385169356, 3.954498309565716],\n",
       "    [5.659624846894874, 4.001961078108625, 9.802758628717537],\n",
       "    [5.442944031261335, 5.340506461483065, 11.863491690434284],\n",
       "    [3.4728951531051266, 2.455708921891378, 9.80275615518481],\n",
       "    [1.5799070498776113, 1.1171635385169234, 2.7364795167038096],\n",
       "    [6.849389977168692, 3.3514905509740864, 11.863491690434286],\n",
       "    [3.424695, 0.0, 5.931745],\n",
       "    [1.141565, 3.228835, 1.97725],\n",
       "    [1.141565, 3.228835, 5.931745],\n",
       "    [4.56626, 3.228835, 3.9545],\n",
       "    [0.0, 0.0, 3.954495],\n",
       "    [3.424695, 0.0, 1.97725],\n",
       "    [4.56626, 3.228835, 7.908995]],\n",
       "   'elements': ['Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Ta',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Fe',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si',\n",
       "    'Si'],\n",
       "   'abc': [7.908996, 7.908998, 7.90899],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -5.82058,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '107098',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98049.xml target='_blank' >JVASP-98049</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '225',\n",
       "  'crys': 'cubic',\n",
       "  'density': 10.328,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 29,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-542996',\n",
       "  'search': '-Fe-Si-Ta'},\n",
       " {'jid': 'JVASP-91659',\n",
       "  'spg_number': '38',\n",
       "  'spg_symbol': 'Amm2',\n",
       "  'formula': 'PbS',\n",
       "  'formation_energy_peratom': -0.40897,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.82,\n",
       "  'atoms': {'lattice_mat': [[4.00178776691464, 0.0, 0.0],\n",
       "    [0.0, 4.809970361470851, 6.248092090828241],\n",
       "    [0.0, -4.809970361470851, 6.248092090828241]],\n",
       "   'coords': [[0.0, -2.1827702180374673, 5.970231759148006],\n",
       "    [0.0, 2.1827702180374673, 5.970231759148007],\n",
       "    [2.000895, 9.084699933719319e-17, 2.711186266689393],\n",
       "    [0.0, 5.0633471815217816e-17, 9.224782754175479],\n",
       "    [2.000895, -2.7587062322919635, 4.005215498910481],\n",
       "    [2.000895, 2.7587062322919635, 4.005215498910481],\n",
       "    [0.0, 1.6132592991009564e-17, 4.44509569487756],\n",
       "    [2.000895, -9.033878695402979e-17, 7.092253771960653]],\n",
       "   'elements': ['Pb', 'Pb', 'Pb', 'Pb', 'S', 'S', 'S', 'S'],\n",
       "   'abc': [4.00179, 7.885077, 7.885077],\n",
       "   'angles': [75.1803, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -1.82606,\n",
       "  'epsx': 14.4553,\n",
       "  'epsy': 11.5428,\n",
       "  'epsz': 11.3671,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.247,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '1D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91659.xml target='_blank' >JVASP-91659</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '38',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 6.607,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': [],\n",
       "  'nat': 8,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-1079101',\n",
       "  'search': '-Pb-S'},\n",
       " {'jid': 'JVASP-63934',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4VCr',\n",
       "  'formation_energy_peratom': 1.16087,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 5.004301514431302, 5.004301514431302],\n",
       "    [5.004301514431302, 0.0, 5.004301514431302],\n",
       "    [5.004301514431302, 5.004301514431302, 0.0]],\n",
       "   'coords': [[6.256627502098072, 3.751977502201912, 3.751977502201912],\n",
       "    [6.256627502098072, 6.256627502098072, 6.256627502098072],\n",
       "    [3.751977502201912, 6.256627502098072, 3.751977502201912],\n",
       "    [3.751977502201912, 3.751977502201912, 6.256627502098072],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.50215, 2.50215, 2.50215]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'V', 'Cr'],\n",
       "   'abc': [7.077149, 7.077149, 7.077149],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.306,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 40,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.65184,\n",
       "  'epsx': 255.209,\n",
       "  'epsy': 255.209,\n",
       "  'epsz': 255.209,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.8729999999999998,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1933,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63934.xml target='_blank' >JVASP-63934</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.321,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-63934.zip,https://ndownloader.figshare.com/files/24865421',\n",
       "   'OPT-Bandst,JVASP-63934.zip,https://ndownloader.figshare.com/files/23976278',\n",
       "   'DFT-SCF,JVASP-63934.zip,https://ndownloader.figshare.com/files/23471579'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-32ed97c3c63599db',\n",
       "  'search': '-Ba-Cr-V'},\n",
       " {'jid': 'JVASP-48103',\n",
       "  'spg_number': '31',\n",
       "  'spg_symbol': 'Pmn2_1',\n",
       "  'formula': 'Mn3O5F',\n",
       "  'formation_energy_peratom': -1.90267,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[4.496207811888019, 0.0, 0.0],\n",
       "    [0.0, 4.499213934701176, 0.0],\n",
       "    [0.0, 0.0, 8.832154674540032]],\n",
       "   'coords': [[0.05351253344162888, 1.106515742524989, 1.5459051853268173],\n",
       "    [4.40531943899555, 1.0284978416622335, 4.416075],\n",
       "    [0.05351253344162888, 1.106515742524989, 7.286244814673183],\n",
       "    [2.1572144389955517, 3.470712158337766, 0.0],\n",
       "    [2.3016175334416293, 3.3926942574750103, 2.8701698146731847],\n",
       "    [2.3016175334416293, 3.3926942574750103, 5.9619801853268175],\n",
       "    [3.621576402278513, 1.985563256950065, 5.873724078791575],\n",
       "    [3.621576402278513, 1.985563256950065, 2.9584259212084243],\n",
       "    [1.373471402278515, 2.5136467430499363, 7.374500921208425],\n",
       "    [1.373471402278515, 2.5136467430499363, 1.457649078791575],\n",
       "    [3.134235875444058, 4.268847880023025, 7.377264919405645],\n",
       "    [0.8584129887304935, 0.2853839540201674, 0.0],\n",
       "    [3.134235875444058, 4.268847880023025, 1.4548850805943583],\n",
       "    [0.8861308754440588, 0.2303621199769741, 5.870960080594355],\n",
       "    [0.8861308754440588, 0.2303621199769741, 2.96118991940564],\n",
       "    [3.1065179887304923, 4.2138260459798325, 4.416075],\n",
       "    [1.3505944234155334, 2.456838974950137, 4.416075],\n",
       "    [3.598699423415532, 2.042371025049864, 0.0]],\n",
       "   'elements': ['Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'Mn',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'O',\n",
       "    'F',\n",
       "    'F'],\n",
       "   'abc': [4.49621, 4.49921, 8.83215],\n",
       "   'angles': [90.0, 90.0, 90.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '',\n",
       "    '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 'na',\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},\n",
       "  'kpoint_length_unit': 35,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 1250,\n",
       "  'optb88vdw_total_energy': -5.54294,\n",
       "  'epsx': 'na',\n",
       "  'epsy': 'na',\n",
       "  'epsz': 'na',\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 19.089,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 0.0,\n",
       "  'avg_hole_mass': 0.0,\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 8.796666666666667,\n",
       "  'p-Seebeck': 7.489999999999999,\n",
       "  'n-powerfact': 226.40666666666667,\n",
       "  'p-powerfact': 208.39,\n",
       "  'ncond': 841642.2966666667,\n",
       "  'pcond': 845366.7966666667,\n",
       "  'nkappa': 1054600233333333.4,\n",
       "  'pkappa': 1058433443333333.4,\n",
       "  'ehull': 0.0,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48103.xml target='_blank' >JVASP-48103</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '31',\n",
       "  'crys': 'orthorhombic',\n",
       "  'density': 4.904,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['DFT-SCF,JVASP-48103.zip,https://ndownloader.figshare.com/files/23430356'],\n",
       "  'nat': 18,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'mp-763303',\n",
       "  'search': '-F-Mn-O'},\n",
       " {'jid': 'JVASP-64283',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'BaYIn',\n",
       "  'formation_energy_peratom': 0.4196,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 3.852051785372815, 3.852051785372815],\n",
       "    [3.852051785372815, 0.0, 3.852051785372815],\n",
       "    [3.852051785372815, 3.852051785372815, -0.0]],\n",
       "   'coords': [[5.778075, 5.778075, 5.778075],\n",
       "    [3.85205, 3.85205, 3.85205],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Y', 'In'],\n",
       "   'abc': [5.447621, 5.447621, 5.447621],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 70,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 500,\n",
       "  'optb88vdw_total_energy': -0.54549,\n",
       "  'epsx': 107.2224,\n",
       "  'epsy': 107.2224,\n",
       "  'epsz': 107.2224,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8283,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': '3D-bulk',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64283.xml target='_blank' >JVASP-64283</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.954,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64283.zip,https://ndownloader.figshare.com/files/24861692',\n",
       "   'OPT-Bandst,JVASP-64283.zip,https://ndownloader.figshare.com/files/23978090',\n",
       "   'DFT-SCF,JVASP-64283.zip,https://ndownloader.figshare.com/files/23473166'],\n",
       "  'nat': 3,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-2b024ae2e0c0f113',\n",
       "  'search': '-Ba-In-Y'},\n",
       " {'jid': 'JVASP-64024',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4MgPt',\n",
       "  'formation_energy_peratom': 0.49906,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.9082744345175895, 4.9082744345175895],\n",
       "    [4.9082744345175895, -0.0, 4.9082744345175895],\n",
       "    [4.9082744345175895, 4.9082744345175895, -0.0]],\n",
       "   'coords': [[6.1492239984153505, 3.667320909854639, 3.667320909854639],\n",
       "    [6.1492239984153505, 6.1492239984153505, 6.1492239984153505],\n",
       "    [3.667320909854639, 6.1492239984153505, 3.667320909854639],\n",
       "    [3.667320909854639, 3.667320909854639, 6.1492239984153505],\n",
       "    [2.454135, 2.454135, 2.454135],\n",
       "    [0.0, 0.0, 0.0]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'Pt'],\n",
       "   'abc': [6.941342, 6.941342, 6.941342],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.0,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 65,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': 0.32221,\n",
       "  'epsx': 178.1789,\n",
       "  'epsy': 178.1789,\n",
       "  'epsz': 178.1789,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.0,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 0.8376,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64024.xml target='_blank' >JVASP-64024</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 5.397,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64024.zip,https://ndownloader.figshare.com/files/24865610',\n",
       "   'OPT-Bandst,JVASP-64024.zip,https://ndownloader.figshare.com/files/23976845',\n",
       "   'DFT-SCF,JVASP-64024.zip,https://ndownloader.figshare.com/files/23472020'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-9305665ef511315c',\n",
       "  'search': '-Ba-Mg-Pt'},\n",
       " {'jid': 'JVASP-64064',\n",
       "  'spg_number': '216',\n",
       "  'spg_symbol': 'F-43m',\n",
       "  'formula': 'Ba4TiSi',\n",
       "  'formation_energy_peratom': 0.92931,\n",
       "  'func': 'OptB88vdW',\n",
       "  'optb88vdw_bandgap': 0.0,\n",
       "  'atoms': {'lattice_mat': [[0.0, 4.920264584239658, 4.920264584239658],\n",
       "    [4.920264584239658, -0.0, 4.920264584239658],\n",
       "    [4.920264584239658, 4.920264584239658, 0.0]],\n",
       "   'coords': [[6.142489797560541, 3.6980351226995145, 3.6980351226995145],\n",
       "    [6.142489797560541, 6.142489797560541, 6.142489797560541],\n",
       "    [3.6980351226995145, 6.142489797560541, 3.698035122699514],\n",
       "    [3.698035122699514, 3.698035122699514, 6.142489797560541],\n",
       "    [0.0, 0.0, 0.0],\n",
       "    [2.46013, 2.46013, 2.46013]],\n",
       "   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ti', 'Si'],\n",
       "   'abc': [6.958298, 6.958298, 6.958298],\n",
       "   'angles': [60.0, 60.0, 60.0],\n",
       "   'cartesian': True,\n",
       "   'props': ['', '', '', '', '', '']},\n",
       "  'slme': 'na',\n",
       "  'magmom_oszicar': 0.59,\n",
       "  'spillage': 'na',\n",
       "  'elastic_tensor': 'na',\n",
       "  'effective_masses_300K': {'p': 'na', 'n': 'na'},\n",
       "  'kpoint_length_unit': 55,\n",
       "  'maxdiff_mesh': 'na',\n",
       "  'maxdiff_bz': 'na',\n",
       "  'encut': 650,\n",
       "  'optb88vdw_total_energy': -0.39828,\n",
       "  'epsx': 197.7859,\n",
       "  'epsy': 197.7859,\n",
       "  'epsz': 197.7859,\n",
       "  'mepsx': 'na',\n",
       "  'mepsy': 'na',\n",
       "  'mepsz': 'na',\n",
       "  'modes': 'na',\n",
       "  'magmom_outcar': 0.289,\n",
       "  'max_efg': 'na',\n",
       "  'avg_elec_mass': 'na',\n",
       "  'avg_hole_mass': 'na',\n",
       "  'icsd': '',\n",
       "  'dfpt_piezo_max_eij': 'na',\n",
       "  'dfpt_piezo_max_dij': 'na',\n",
       "  'dfpt_piezo_max_dielectric': 'na',\n",
       "  'dfpt_piezo_max_dielectric_electronic': 'na',\n",
       "  'dfpt_piezo_max_dielectric_ionic': 'na',\n",
       "  'max_ir_mode': 'na',\n",
       "  'min_ir_mode': 'na',\n",
       "  'n-Seebeck': 'na',\n",
       "  'p-Seebeck': 'na',\n",
       "  'n-powerfact': 'na',\n",
       "  'p-powerfact': 'na',\n",
       "  'ncond': 'na',\n",
       "  'pcond': 'na',\n",
       "  'nkappa': 'na',\n",
       "  'pkappa': 'na',\n",
       "  'ehull': 1.1973,\n",
       "  'Tc_supercon': 'na',\n",
       "  'dimensionality': 'intercalated ion',\n",
       "  'efg': [],\n",
       "  'xml_data_link': \"<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64064.xml target='_blank' >JVASP-64064</a>\",\n",
       "  'typ': 'bulk',\n",
       "  'exfoliation_energy': 'na',\n",
       "  'spg': '216',\n",
       "  'crys': 'cubic',\n",
       "  'density': 4.358,\n",
       "  'poisson': 'na',\n",
       "  'raw_files': ['OPT-LOPTICS,JVASP-64064.zip,https://ndownloader.figshare.com/files/24860951',\n",
       "   'OPT-Bandst,JVASP-64064.zip,https://ndownloader.figshare.com/files/23977118',\n",
       "   'DFT-SCF,JVASP-64064.zip,https://ndownloader.figshare.com/files/23472221'],\n",
       "  'nat': 6,\n",
       "  'bulk_modulus_kv': 'na',\n",
       "  'shear_modulus_gv': 'na',\n",
       "  'mbj_bandgap': 'na',\n",
       "  'hse_gap': 'na',\n",
       "  'reference': 'auid-b990df8d6002ff44',\n",
       "  'search': '-Ba-Si-Ti'},\n",
       " ...]"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "def download_jarvis_dataset(dataset_name: str, store_dir: str):\n",
    "    os.makedirs(store_dir, exist_ok=True)\n",
    "    \n",
    "    # Download the dataset using your `data` function (ensure it is defined/imported)\n",
    "    d = data(dataset_name, store_dir=store_dir)\n",
    "    \n",
    "    # Unzip any downloaded zip files\n",
    "    zip_files = [f for f in os.listdir(store_dir) if f.endswith('.zip')]\n",
    "    for zip_file in zip_files:\n",
    "        with zipfile.ZipFile(os.path.join(store_dir, zip_file), 'r') as zip_ref:\n",
    "            zip_ref.extractall(store_dir)\n",
    "    return d\n",
    "\n",
    "# Example usage (uncomment to run):\n",
    "store_dir = os.path.join(data_dir, 'external', 'Jarvis', 'dft_3d')\n",
    "download_jarvis_dataset('dft_3d', store_dir)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Loading and Cleaning the Dataset\n",
    "\n",
    "Next, we load the dataset from a JSON file, convert it to a Pandas DataFrame, and perform some cleaning. Specifically, we replace any \"na\" strings with `None` so that the data is in a suitable format.\n",
    "\n",
    "This cleaning is necessary for ParquetDB as when the data gets converted to pyarrow tables the typing on the values have to be consistent. In Jarvis, they specify missing values as a string \"na\", which has conflicts with the innate type of the property."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Loading dataset...\n",
      "Converting to pandas DataFrame and cleaning dataset...\n",
      "Replacing 'na' values with None...\n",
      "Cleaning 'effective_masses_300K' dictionaries...\n",
      "Data cleaning complete.\n"
     ]
    }
   ],
   "source": [
    "# Define the storage directory for the dataset\n",
    "store_dir = os.path.join(config.data_dir, 'external', 'Jarvis', 'dft_3d')\n",
    "os.makedirs(store_dir, exist_ok=True)\n",
    "\n",
    "# Check if the dataset is already downloaded\n",
    "json_files = glob(os.path.join(store_dir, '*.json'))\n",
    "if len(json_files) == 0:\n",
    "    print(\"No dataset found, downloading...\")\n",
    "    d = download_jarvis_dataset('dft_3d', store_dir)  # Download the dataset\n",
    "\n",
    "print(\"Loading dataset...\")\n",
    "json_files = glob(os.path.join(store_dir, '*.json'))\n",
    "with open(json_files[0], 'r') as f:\n",
    "    d = json.load(f)\n",
    "\n",
    "# Convert the dataset to a Pandas DataFrame\n",
    "print(\"Converting to pandas DataFrame and cleaning dataset...\")\n",
    "df = pd.DataFrame(d)\n",
    "\n",
    "# Replace \"na\" values with None\n",
    "print(\"Replacing 'na' values with None...\")\n",
    "df = df.replace(\"na\", None)\n",
    "\n",
    "# Clean nested dictionaries in the 'effective_masses_300K' column\n",
    "print(\"Cleaning 'effective_masses_300K' dictionaries...\")\n",
    "def clean_mass_dict(d):\n",
    "    if isinstance(d, dict):\n",
    "        return {k: None if v == 'na' else v for k, v in d.items()}\n",
    "    return d\n",
    "\n",
    "df['effective_masses_300K'] = df['effective_masses_300K'].apply(clean_mass_dict)\n",
    "\n",
    "print(\"Data cleaning complete.\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Creating the Parquet Database\n",
    "\n",
    "Now we create a ParquetDB database using the cleaned DataFrame. If a database with the same dataset name already exists, we drop it and create a new one. After creation, we print the schema of the database."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Creating ParquetDB database...\n",
      "Database created successfully.\n",
      "============================================================\n",
      "PARQUETDB SUMMARY\n",
      "============================================================\n",
      "Database path: Z:\\data\\parquetdb\\data\\external\\Jarvis\\dft_3d\\DFT3D\n",
      "\n",
      "• Number of columns: 72\n",
      "• Number of rows: 75993\n",
      "• Number of files: 1\n",
      "• Number of rows per file: [75993]\n",
      "• Number of row groups per file: [3]\n",
      "• Serialized metadata size per file: [33100] Bytes\n",
      "\n",
      "############################################################\n",
      "METADATA\n",
      "############################################################\n",
      "\n",
      "############################################################\n",
      "COLUMN DETAILS\n",
      "############################################################\n",
      "• Columns:\n",
      "    - mepsz\n",
      "    - Tc_supercon\n",
      "    - max_ir_mode\n",
      "    - poisson\n",
      "    - dfpt_piezo_max_eij\n",
      "    - epsy\n",
      "    - typ\n",
      "    - spg_number\n",
      "    - pkappa\n",
      "    - bulk_modulus_kv\n",
      "    - atoms.props\n",
      "    - formation_energy_peratom\n",
      "    - mbj_bandgap\n",
      "    - n-powerfact\n",
      "    - search\n",
      "    - dfpt_piezo_max_dielectric_electronic\n",
      "    - encut\n",
      "    - pcond\n",
      "    - nat\n",
      "    - nkappa\n",
      "    - n-Seebeck\n",
      "    - effective_masses_300K.p\n",
      "    - mepsy\n",
      "    - ehull\n",
      "    - kpoint_length_unit\n",
      "    - magmom_oszicar\n",
      "    - dfpt_piezo_max_dielectric_ionic\n",
      "    - elastic_tensor\n",
      "    - func\n",
      "    - min_ir_mode\n",
      "    - dfpt_piezo_max_dij\n",
      "    - mepsx\n",
      "    - xml_data_link\n",
      "    - avg_hole_mass\n",
      "    - spillage\n",
      "    - ncond\n",
      "    - atoms.coords\n",
      "    - avg_elec_mass\n",
      "    - raw_files\n",
      "    - id\n",
      "    - magmom_outcar\n",
      "    - reference\n",
      "    - spg\n",
      "    - atoms.elements\n",
      "    - max_efg\n",
      "    - epsz\n",
      "    - icsd\n",
      "    - optb88vdw_bandgap\n",
      "    - slme\n",
      "    - modes\n",
      "    - formula\n",
      "    - atoms.cartesian\n",
      "    - atoms.abc\n",
      "    - atoms.lattice_mat\n",
      "    - hse_gap\n",
      "    - optb88vdw_total_energy\n",
      "    - exfoliation_energy\n",
      "    - shear_modulus_gv\n",
      "    - spg_symbol\n",
      "    - epsx\n",
      "    - p-powerfact\n",
      "    - maxdiff_mesh\n",
      "    - maxdiff_bz\n",
      "    - crys\n",
      "    - atoms.angles\n",
      "    - efg\n",
      "    - p-Seebeck\n",
      "    - density\n",
      "    - effective_masses_300K.n\n",
      "    - jid\n",
      "    - dimensionality\n",
      "    - dfpt_piezo_max_dielectric\n",
      "\n"
     ]
    }
   ],
   "source": [
    "print(\"Creating ParquetDB database...\")\n",
    "db_path = os.path.join(data_dir, 'external', 'Jarvis', 'dft_3d', \"DFT3D\")\n",
    "db = ParquetDB(db_path=db_path)\n",
    "\n",
    "db.create(df)\n",
    "\n",
    "print(\"Database created successfully.\")\n",
    "print(db)\n",
    "# Free up memory by deleting the DataFrame and dataset dictionary\n",
    "del df\n",
    "del d"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DFT3D_0.parquet: 38.08940124511719 MB\n",
      "File: DFT3D_0.parquet\n",
      "     0: 29.752275466918945 MB\n",
      "     1: 26.32348346710205 MB\n",
      "     2: 6.722073554992676 MB\n"
     ]
    }
   ],
   "source": [
    "file_sizes = db.get_file_sizes(verbose=True)\n",
    "row_group_sizes_per_file = db.get_row_group_sizes_per_file(verbose=True)\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Reading the Full Table\n",
    "\n",
    "In this step, we perform a full table read from the database. We also monitor the memory allocated by PyArrow before and after reading the data."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "Full Table Read Example\n",
      "Total allocated bytes before reading: 0.00 MB\n",
      "Total allocated bytes after reading: 133.17 MB\n",
      "Length of 'atoms' column: 75993\n",
      "Shape of 'elastic_tensor' column: (75993, 6, 6)\n",
      "First elastic tensor:\n",
      "[[0. 0. 0. 0. 0. 0.]\n",
      " [0. 0. 0. 0. 0. 0.]\n",
      " [0. 0. 0. 0. 0. 0.]\n",
      " [0. 0. 0. 0. 0. 0.]\n",
      " [0. 0. 0. 0. 0. 0.]\n",
      " [0. 0. 0. 0. 0. 0.]]\n",
      "Shape of 'modes' column: (75993, 9)\n",
      "First mode:\n",
      "[0. 0. 0. 0. 0. 0. 0. 0. 0.]\n"
     ]
    }
   ],
   "source": [
    "print(\"\\nFull Table Read Example\")\n",
    "time.sleep(0.5)\n",
    "print(f\"Total allocated bytes before reading: {pa.total_allocated_bytes() / 10**6:.2f} MB\")\n",
    "\n",
    "# Read the entire table with nested structures rebuilt\n",
    "table = db.read(rebuild_nested_struct=True)\n",
    "print(f\"Total allocated bytes after reading: {pa.total_allocated_bytes() / 10**6:.2f} MB\")\n",
    "\n",
    "# Example: Access and display information from specific columns\n",
    "atoms = table['atoms'].combine_chunks()\n",
    "print(f\"Length of 'atoms' column: {len(atoms)}\")\n",
    "\n",
    "elastic_tensor = table['elastic_tensor'].combine_chunks().to_numpy_ndarray()\n",
    "print(f\"Shape of 'elastic_tensor' column: {elastic_tensor.shape}\")\n",
    "print(\"First elastic tensor:\")\n",
    "print(elastic_tensor[0])\n",
    "\n",
    "modes = table['modes'].combine_chunks().to_numpy_ndarray()\n",
    "print(f\"Shape of 'modes' column: {modes.shape}\")\n",
    "print(\"First mode:\")\n",
    "print(modes[0])\n",
    "\n",
    "# Clean up memory\n",
    "del table\n",
    "del atoms\n",
    "del elastic_tensor\n",
    "del modes"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Reading Data in Batches\n",
    "\n",
    "For larger datasets, it may be more efficient to process data in batches. The following example demonstrates how to read data in batches using a generator. In this case, we load only the `atoms` column in batches of 10,000 records."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "Batching Example\n",
      "Total allocated bytes before creating generator: 0.00 MB\n",
      "Total allocated bytes after creating generator: 0.07 MB\n",
      "Processing batch 0\n",
      "Bytes allocated for batch 0: 83.37 MB\n",
      "Processing batch 1\n",
      "Bytes allocated for batch 1: 81.21 MB\n",
      "Processing batch 2\n",
      "Bytes allocated for batch 2: 81.21 MB\n",
      "Processing batch 3\n",
      "Bytes allocated for batch 3: 81.34 MB\n",
      "Processing batch 4\n",
      "Bytes allocated for batch 4: 65.01 MB\n",
      "Processing batch 5\n",
      "Bytes allocated for batch 5: 65.01 MB\n",
      "Processing batch 6\n",
      "Bytes allocated for batch 6: 65.00 MB\n",
      "Processing batch 7\n",
      "Bytes allocated for batch 7: 65.01 MB\n",
      "Processing batch 8\n",
      "Bytes allocated for batch 8: 65.00 MB\n",
      "Processing batch 9\n",
      "Bytes allocated for batch 9: 60.49 MB\n"
     ]
    }
   ],
   "source": [
    "print(\"\\nBatching Example\")\n",
    "time.sleep(0.5)\n",
    "print(f\"Total allocated bytes before creating generator: {pa.total_allocated_bytes() / 10**6:.2f} MB\")\n",
    "\n",
    "generator = db.read(columns=['atoms'], load_format='batches', batch_size=10000, rebuild_nested_struct=True)\n",
    "print(f\"Total allocated bytes after creating generator: {pa.total_allocated_bytes() / 10**6:.2f} MB\")\n",
    "\n",
    "for i, record_batch in enumerate(generator):\n",
    "    print(f\"Processing batch {i}\")\n",
    "    # Optionally, convert the batch to a pandas DataFrame\n",
    "    # df_batch = record_batch.to_pandas()\n",
    "    print(f\"Bytes allocated for batch {i}: {pa.total_allocated_bytes() / 10**6:.2f} MB\")\n",
    "    \n",
    "    # Free memory for the current batch\n",
    "    del record_batch"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Plotting the n-Seebeck of the dataset"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "(151986, 1)\n"
     ]
    },
    {
     "data": {
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",
      "text/plain": [
       "<Figure size 1000x600 with 1 Axes>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "table = db.read(columns=['n-Seebeck'])\n",
    "print(table.shape)\n",
    "\n",
    "\n",
    "import matplotlib.pyplot as plt\n",
    "\n",
    "# Convert to numpy array and remove any None/null values\n",
    "seebeck_values = table['n-Seebeck'].to_numpy()\n",
    "seebeck_values = seebeck_values[~pd.isnull(seebeck_values)]\n",
    "\n",
    "plt.figure(figsize=(10, 6))\n",
    "plt.hist(seebeck_values, bins=50, edgecolor='black')\n",
    "plt.xlabel('n-Seebeck')\n",
    "plt.ylabel('Frequency')\n",
    "plt.title('Distribution of n-Seebeck Values')\n",
    "plt.grid(True, alpha=0.3)\n",
    "plt.show()\n",
    "\n",
    "# Clean up memory\n",
    "del table\n",
    "del seebeck_values"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Conclusion\n",
    "\n",
    "In this tutorial, we demonstrated how to use the **ParquetDB** package to:\n",
    "\n",
    "- Download and extract a dataset\n",
    "- Load and clean the data using Pandas\n",
    "- Create a ParquetDB database and inspect its schema\n",
    "- Read the data both in full and in batches\n",
    "\n",
    "Feel free to modify and extend this tutorial to suit your data processing needs. "
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "parquetdb_dev",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.9.20"
  },
  "nbsphinx": {
   "execute": "never"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}
