CHANGELOG.md
CITATION.cff
LICENSE
MANIFEST.in
NOTICE
README.md
setup.py
atomipy/__init__.py
atomipy/_provenance.py
atomipy/analysis.py
atomipy/bond_angle.py
atomipy/bond_valence.py
atomipy/build.py
atomipy/cell_utils.py
atomipy/charge.py
atomipy/charge_formal.py
atomipy/charge_minff.py
atomipy/classify.py
atomipy/composition.py
atomipy/config.py
atomipy/crystal_library.py
atomipy/dcd.py
atomipy/diffraction.py
atomipy/distances.py
atomipy/distortion.py
atomipy/dummy_mineral.py
atomipy/element.py
atomipy/ffparams.py
atomipy/forcefield.py
atomipy/import_conf.py
atomipy/import_top.py
atomipy/import_topology.py
atomipy/lattice.py
atomipy/mass.py
atomipy/merge_top.py
atomipy/miller.py
atomipy/minff_defines.py
atomipy/molecule_library.py
atomipy/move.py
atomipy/node_cache.py
atomipy/openmm_interface.py
atomipy/oxidation.py
atomipy/radius.py
atomipy/replicate.py
atomipy/resname.py
atomipy/shapes.py
atomipy/solvent.py
atomipy/surface.py
atomipy/transform.py
atomipy/write_conf.py
atomipy/write_top.py
atomipy/write_topology.py
atomipy/xdrfile.py
atomipy.egg-info/PKG-INFO
atomipy.egg-info/SOURCES.txt
atomipy.egg-info/dependency_links.txt
atomipy.egg-info/requires.txt
atomipy.egg-info/top_level.txt
atomipy/data/Revised_Shannon_radii.txt
atomipy/data/bvparm2020.cif
atomipy/ffparams/README.md
atomipy/ffparams/par_clayff.prm
atomipy/ffparams/par_minff.prm
atomipy/ffparams/GMINFF/gminff_all.json
atomipy/ffparams/GMINFF/gminff_opc3_hfe_lm_k0.json
atomipy/ffparams/GMINFF/gminff_opc3_hfe_lm_k1500.json
atomipy/ffparams/GMINFF/gminff_opc3_hfe_lm_k250.json
atomipy/ffparams/GMINFF/gminff_opc3_hfe_lm_k500.json
atomipy/ffparams/TMINFF/tminff_all_k_sorted.json
atomipy/ffparams/TMINFF/tminff_k0_all.json
atomipy/ffparams/TMINFF/tminff_k1500_all.json
atomipy/ffparams/TMINFF/tminff_k250_all.json
atomipy/ffparams/TMINFF/tminff_k500_all.json
atomipy/ffparams/min.ff/README.txt
atomipy/ffparams/min.ff/atommass.dat
atomipy/ffparams/min.ff/atomname2type.n2t
atomipy/ffparams/min.ff/atomtypes.atp
atomipy/ffparams/min.ff/electroneg.dat
atomipy/ffparams/min.ff/elements.dat
atomipy/ffparams/min.ff/ffbonded.itp
atomipy/ffparams/min.ff/ffbonded_gminff.itp
atomipy/ffparams/min.ff/ffbonded_tminff.itp
atomipy/ffparams/min.ff/ffnonbonded.itp
atomipy/ffparams/min.ff/ffnonbonded_gminff.itp
atomipy/ffparams/min.ff/ffnonbonded_tminff.itp
atomipy/ffparams/min.ff/flexwat-ferguson.itp
atomipy/ffparams/min.ff/forcefield.itp
atomipy/ffparams/min.ff/forcefield_gminff.itp
atomipy/ffparams/min.ff/forcefield_tminff.itp
atomipy/ffparams/min.ff/ions.itp
atomipy/ffparams/min.ff/nsfactor.dat
atomipy/ffparams/min.ff/opc.itp
atomipy/ffparams/min.ff/opc3.itp
atomipy/ffparams/min.ff/residuetypes.dat
atomipy/ffparams/min.ff/spc.itp
atomipy/ffparams/min.ff/spce.itp
atomipy/ffparams/min.ff/tip3p-fb.itp
atomipy/ffparams/min.ff/tip3p.itp
atomipy/ffparams/min.ff/tip4p-fb.itp
atomipy/ffparams/min.ff/tip4p.itp
atomipy/ffparams/min.ff/tip4p2005.itp
atomipy/ffparams/min.ff/tip4p2005_nrexcl2.itp
atomipy/ffparams/min.ff/tip4p2005_nrxcl1.itp
atomipy/ffparams/min.ff/tip4p2005f.itp
atomipy/ffparams/min.ff/tip4pew.itp
atomipy/ffparams/min.ff/tip4pice.itp
atomipy/ffparams/min.ff/tip5p.itp
atomipy/ffparams/min.ff/tips3p.itp
atomipy/ffparams/min.ff/watermodels.dat
atomipy/gromacs/__init__.py
atomipy/gromacs/mdp.py
atomipy/gromacs/runner.py
atomipy/structures/crystals/AVOGADRO2_README.md
atomipy/structures/crystals/antimonides/AlSb.cif
atomipy/structures/crystals/antimonides/GaSb.cif
atomipy/structures/crystals/antimonides/InSb.cif
atomipy/structures/crystals/arsenides/AlAs.cif
atomipy/structures/crystals/arsenides/BAs.cif
atomipy/structures/crystals/arsenides/Co.87Fe.11Ni.13As3-Skutterudite.cif
atomipy/structures/crystals/arsenides/CoAs3-Skutterudite.cif
atomipy/structures/crystals/arsenides/GaAs.cif
atomipy/structures/crystals/arsenides/InAs.cif
atomipy/structures/crystals/arsenides/NiAs-Nickeline.cif
atomipy/structures/crystals/carbides/SiC-2H-Moissanite.cif
atomipy/structures/crystals/carbides/SiC-3C-beta.cif
atomipy/structures/crystals/carbides/SiC-6H-alpha.cif
atomipy/structures/crystals/carbides/SiC-Moissanite.cif
atomipy/structures/crystals/carbides/SiC.cif
atomipy/structures/crystals/carbides/W2C.cif
atomipy/structures/crystals/carbides/WC.cif
atomipy/structures/crystals/carbonates/CaCO3-Calcite.cif
atomipy/structures/crystals/carbonates/CaMgC2O6-Dolomite.cif
atomipy/structures/crystals/carbonates/FeCO3-Siderte.cif
atomipy/structures/crystals/carbonates/Li2CO3-Zabuyelite.cif
atomipy/structures/crystals/carbonates/MgCO3-Magnesite.cif
atomipy/structures/crystals/carbonates/Na2CO3-Natrite.cif
atomipy/structures/crystals/carbonates/NaHCO3-Nahcolite.cif
atomipy/structures/crystals/clays/Al2Si2O9H4-Dickite.cif
atomipy/structures/crystals/clays/Al2Si2O9H4-Kaolinite.cif
atomipy/structures/crystals/clays/Al2Si2O9H4-Nacrite.cif
atomipy/structures/crystals/clays/Al2Si4O12Ca0.5-Montmorillonite.cif
atomipy/structures/crystals/clays/Al4KSi2O12-Illite.cif
atomipy/structures/crystals/clays/AlSi2O6H-Pyrophyllite.cif
atomipy/structures/crystals/clays/Fe2.25Cl0.5H2.75-Fougerite.cif
atomipy/structures/crystals/clays/FeSi2O6H-Nontronite.cif
atomipy/structures/crystals/clays/Lepidolite.cif
atomipy/structures/crystals/clays/Mg2Al2SiO9H4-Amesite.cif
atomipy/structures/crystals/clays/Mg3(O12Si4)H2-Vermiculite.cif
atomipy/structures/crystals/clays/Mg4Si6O22.82H13.64-Sepiolite.cif
atomipy/structures/crystals/clays/Mn1.854Fe1.656Mg0.537Si0.953O9H4-Guidottiite.cif
atomipy/structures/crystals/clays/Zn2SiO5H2-Hemimorphite.cif
atomipy/structures/crystals/elements/Ac-Actinium.cif
atomipy/structures/crystals/elements/Ag-Silver.cif
atomipy/structures/crystals/elements/Al-Aluminum.cif
atomipy/structures/crystals/elements/Am-Americium.cif
atomipy/structures/crystals/elements/Ar-Argon.cif
atomipy/structures/crystals/elements/As-Arsenic.cif
atomipy/structures/crystals/elements/As-Arsenolamprite.cif
atomipy/structures/crystals/elements/Au-Gold.cif
atomipy/structures/crystals/elements/B-Boron.cif
atomipy/structures/crystals/elements/Ba-Barium.cif
atomipy/structures/crystals/elements/Be-Beryllium.cif
atomipy/structures/crystals/elements/Bi-Bismuth.cif
atomipy/structures/crystals/elements/Br-Bromine.cif
atomipy/structures/crystals/elements/C-Diamond.cif
atomipy/structures/crystals/elements/C-Graphite.cif
atomipy/structures/crystals/elements/C-Lonsdaleite.cif
atomipy/structures/crystals/elements/Ca-Calcium-alpha.cif
atomipy/structures/crystals/elements/Ca-Calcium-beta.cif
atomipy/structures/crystals/elements/Ca-Calcium-gamma.cif
atomipy/structures/crystals/elements/Cd-Cadmium.cif
atomipy/structures/crystals/elements/Ce-Cerium.cif
atomipy/structures/crystals/elements/Cl-Chlorine.cif
atomipy/structures/crystals/elements/Co-Cobalt.cif
atomipy/structures/crystals/elements/Cr-Chromium.cif
atomipy/structures/crystals/elements/Cs-Cesium.cif
atomipy/structures/crystals/elements/Cu-Copper.cif
atomipy/structures/crystals/elements/Dy-Dysprosium.cif
atomipy/structures/crystals/elements/Er-Erbium.cif
atomipy/structures/crystals/elements/Eu-Europium.cif
atomipy/structures/crystals/elements/Fe-Iron-alpha.cif
atomipy/structures/crystals/elements/Fe-Iron-beta.cif
atomipy/structures/crystals/elements/Fe-Iron-delta.cif
atomipy/structures/crystals/elements/Fe-Iron-gamma.cif
atomipy/structures/crystals/elements/Ga-Gallium.cif
atomipy/structures/crystals/elements/Gd-Gadolinium.cif
atomipy/structures/crystals/elements/Ge-Germanium.cif
atomipy/structures/crystals/elements/He-Helium.cif
atomipy/structures/crystals/elements/Hf-Hafnium.cif
atomipy/structures/crystals/elements/Ho-Holmium.cif
atomipy/structures/crystals/elements/I-Iodine.cif
atomipy/structures/crystals/elements/In-Indium.cif
atomipy/structures/crystals/elements/Ir-Iridium.cif
atomipy/structures/crystals/elements/K-Potassium.cif
atomipy/structures/crystals/elements/Kr-Krypton.cif
atomipy/structures/crystals/elements/La-Lanthanum.cif
atomipy/structures/crystals/elements/Li-Lithium.cif
atomipy/structures/crystals/elements/Lu-Lutetium.cif
atomipy/structures/crystals/elements/Mg-Magnesium.cif
atomipy/structures/crystals/elements/Mn-Manganese-alpha.cif
atomipy/structures/crystals/elements/Mn-Manganese-delta.cif
atomipy/structures/crystals/elements/Mn-Manganese-gamma.cif
atomipy/structures/crystals/elements/Mo-Molybdenum.cif
atomipy/structures/crystals/elements/N-Nitrogen.cif
atomipy/structures/crystals/elements/Na-Sodium.cif
atomipy/structures/crystals/elements/Nb-Niobium.cif
atomipy/structures/crystals/elements/Nd-Neodymium.cif
atomipy/structures/crystals/elements/Ne-Neon.cif
atomipy/structures/crystals/elements/Ni-Nickel.cif
atomipy/structures/crystals/elements/Np-Neptunium-alpha.cif
atomipy/structures/crystals/elements/Np-Neptunium-beta.cif
atomipy/structures/crystals/elements/Np-Neptunium-gamma.cif
atomipy/structures/crystals/elements/Os-Osmium.cif
atomipy/structures/crystals/elements/P-Phosphorus-black.cif
atomipy/structures/crystals/elements/P-Phosphorus.cif
atomipy/structures/crystals/elements/Pb-Lead.cif
atomipy/structures/crystals/elements/Pd-Palladium.cif
atomipy/structures/crystals/elements/Pr-Praseodymium.cif
atomipy/structures/crystals/elements/Pt-Platinum.cif
atomipy/structures/crystals/elements/Pu-Plutonium-alpha.cif
atomipy/structures/crystals/elements/Pu-Plutonium-epsilon.cif
atomipy/structures/crystals/elements/Pu-Plutonium-gamma.cif
atomipy/structures/crystals/elements/Rb-Rubidium.cif
atomipy/structures/crystals/elements/Re-Rhenium.cif
atomipy/structures/crystals/elements/Rh-Rhodium.cif
atomipy/structures/crystals/elements/Ru-Ruthenium.cif
atomipy/structures/crystals/elements/S6-Sulfur.cif
atomipy/structures/crystals/elements/S8-Sulfur-alpha.cif
atomipy/structures/crystals/elements/S8-Sulfur-beta.cif
atomipy/structures/crystals/elements/S8-Sulfur-gamma.cif
atomipy/structures/crystals/elements/Sb-Antimony.cif
atomipy/structures/crystals/elements/Sc-Scandium.cif
atomipy/structures/crystals/elements/Se-Selenium.cif
atomipy/structures/crystals/elements/Si-Silicon.cif
atomipy/structures/crystals/elements/Sm-Samarium.cif
atomipy/structures/crystals/elements/Sn-Tin-alpha.cif
atomipy/structures/crystals/elements/Sn-Tin-beta.cif
atomipy/structures/crystals/elements/Sr-Strontium.cif
atomipy/structures/crystals/elements/Ta-Tantalum.cif
atomipy/structures/crystals/elements/Tb-Terbium.cif
atomipy/structures/crystals/elements/Te-Tellurium.cif
atomipy/structures/crystals/elements/Th-Thorium.cif
atomipy/structures/crystals/elements/Ti-Titanium-alpha.cif
atomipy/structures/crystals/elements/Ti-Titanium-beta.cif
atomipy/structures/crystals/elements/Tl-Thallium.cif
atomipy/structures/crystals/elements/Tm-Thulium.cif
atomipy/structures/crystals/elements/U-Uranium-alpha.cif
atomipy/structures/crystals/elements/U-Uranium-gamma.cif
atomipy/structures/crystals/elements/V-Vanadium.cif
atomipy/structures/crystals/elements/W-Tungsten.cif
atomipy/structures/crystals/elements/Xe-Xenon.cif
atomipy/structures/crystals/elements/Y-Yttrium.cif
atomipy/structures/crystals/elements/Yb-Ytterbium.cif
atomipy/structures/crystals/elements/Zn-Zinc.cif
atomipy/structures/crystals/elements/Zr-Zirconium.cif
atomipy/structures/crystals/halides/AgBr-Bromargyrite.cif
atomipy/structures/crystals/halides/AgCl-Chlorargyrite.cif
atomipy/structures/crystals/halides/AlCl3.cif
atomipy/structures/crystals/halides/AlNa3F6-Cryolite.cif
atomipy/structures/crystals/halides/CaCl2-Hydrophilite.cif
atomipy/structures/crystals/halides/CaF2-Fluorite.cif
atomipy/structures/crystals/halides/CdCl2.cif
atomipy/structures/crystals/halides/CdI2.cif
atomipy/structures/crystals/halides/CrCl2.cif
atomipy/structures/crystals/halides/CrCl3.cif
atomipy/structures/crystals/halides/CsCl.cif
atomipy/structures/crystals/halides/FeCl3-Molysite.cif
atomipy/structures/crystals/halides/HgCl-Calomel.cif
atomipy/structures/crystals/halides/KBr.cif
atomipy/structures/crystals/halides/KCl-Sylvite.cif
atomipy/structures/crystals/halides/LiCl.cif
atomipy/structures/crystals/halides/NaCl-Halite.cif
atomipy/structures/crystals/halides/PbFCl-Matlockite.cif
atomipy/structures/crystals/hydrides/KH.cif
atomipy/structures/crystals/hydrides/LiH.cif
atomipy/structures/crystals/hydrides/NaH.cif
atomipy/structures/crystals/hydrides/PdH.cif
atomipy/structures/crystals/hydroxides/Ca(OH)2-Portlandite.cif
atomipy/structures/crystals/hydroxides/KOH.cif
atomipy/structures/crystals/hydroxides/LiOH.cif
atomipy/structures/crystals/hydroxides/Mg(OH)2-Brucite.cif
atomipy/structures/crystals/hydroxides/Ni(OH)2-Theophrastite.cif
atomipy/structures/crystals/ice/H2O-Ice-II.cif
atomipy/structures/crystals/ice/H2O-Ice-III.cif
atomipy/structures/crystals/ice/H2O-Ice-IV.cif
atomipy/structures/crystals/ice/H2O-Ice-Ih.cif
atomipy/structures/crystals/ice/H2O-Ice-VI.cif
atomipy/structures/crystals/ice/H2O-Ice-VII.cif
atomipy/structures/crystals/ice/H2O-Ice.cif
atomipy/structures/crystals/intermetallics/(Cu0.5Fe0.5)Pt-Tulameenite.cif
atomipy/structures/crystals/intermetallics/(Ni0.5Fe0.5)Pt-Ferronickelplatinum.cif
atomipy/structures/crystals/intermetallics/Au3Cu-Bogdanovite.cif
atomipy/structures/crystals/intermetallics/AuCu-Tetraauricupride.cif
atomipy/structures/crystals/intermetallics/BiPd-Sobolevskite.cif
atomipy/structures/crystals/intermetallics/CoFe-Wairauite.cif
atomipy/structures/crystals/intermetallics/Cu2MnAl-Heusler.cif
atomipy/structures/crystals/intermetallics/FePt-Tetraferroplatinum.cif
atomipy/structures/crystals/intermetallics/PtBi.cif
atomipy/structures/crystals/nitrides/AlN.cif
atomipy/structures/crystals/nitrides/BN.cif
atomipy/structures/crystals/nitrides/GaN.cif
atomipy/structures/crystals/nitrides/InN.cif
atomipy/structures/crystals/nitrides/Si3N4-beta.cif
atomipy/structures/crystals/nitrides/TiN-Osbornite.cif
atomipy/structures/crystals/other/(NH4)MgPO4-6(H2O)-Struvite.cif
atomipy/structures/crystals/other/C10H10Fe-Ferrocene.cif
atomipy/structures/crystals/other/Ca2C4O10H2.57-Oxalate-Whewellite.cif
atomipy/structures/crystals/other/CaC2O6.375H6-Oxalate-Weddellite.cif
atomipy/structures/crystals/other/FeMnO3-Bixbyite.cif
atomipy/structures/crystals/other/H3N-Ammonia.cif
atomipy/structures/crystals/other/LaAlO3.cif
atomipy/structures/crystals/other/LiNbO3-LithiumNiobate.cif
atomipy/structures/crystals/other/Pb1Ti0.35Zr0.65O3-PZT-cub.cif
atomipy/structures/crystals/other/Pb1Ti0.35Zr0.65O3-PZT-rhomb.cif
atomipy/structures/crystals/other/YBa2Cu3O6.9-YBCO.cif
atomipy/structures/crystals/oxides/(MgAl2)O4-Spinel.cif
atomipy/structures/crystals/oxides/Ag2O.cif
atomipy/structures/crystals/oxides/AgO.cif
atomipy/structures/crystals/oxides/Al2O3-Corundum.cif
atomipy/structures/crystals/oxides/B2O3.cif
atomipy/structures/crystals/oxides/B6O.cif
atomipy/structures/crystals/oxides/BaO.cif
atomipy/structures/crystals/oxides/CaO-Lime.cif
atomipy/structures/crystals/oxides/CdO-Monteponite.cif
atomipy/structures/crystals/oxides/CeO2-Cerianite.cif
atomipy/structures/crystals/oxides/CoFe2O4.cif
atomipy/structures/crystals/oxides/CoO.cif
atomipy/structures/crystals/oxides/Cr2O3-Eskolaite.cif
atomipy/structures/crystals/oxides/Cu2O-Cuprite.cif
atomipy/structures/crystals/oxides/CuO-Tenorite.cif
atomipy/structures/crystals/oxides/Fe2O3-Hematite.cif
atomipy/structures/crystals/oxides/Fe3O4-Magnetite.cif
atomipy/structures/crystals/oxides/FeO-Wustite.cif
atomipy/structures/crystals/oxides/GeO2-Argutite-tetrag.cif
atomipy/structures/crystals/oxides/GeO2-Argutite.cif
atomipy/structures/crystals/oxides/GeO2.cif
atomipy/structures/crystals/oxides/HfO2.cif
atomipy/structures/crystals/oxides/In2O3-IndiumOxide.cif
atomipy/structures/crystals/oxides/In2O3.cif
atomipy/structures/crystals/oxides/IrO2.cif
atomipy/structures/crystals/oxides/K2O.cif
atomipy/structures/crystals/oxides/La2O3-LanthanumOxide-A.cif
atomipy/structures/crystals/oxides/Li2O.cif
atomipy/structures/crystals/oxides/MgO-Periclase.cif
atomipy/structures/crystals/oxides/MnO-Manganosite.cif
atomipy/structures/crystals/oxides/MnO2-Pyrolusite.cif
atomipy/structures/crystals/oxides/MoO2-Tugarinovite.cif
atomipy/structures/crystals/oxides/MoO3-Molybdite.cif
atomipy/structures/crystals/oxides/Na2O.cif
atomipy/structures/crystals/oxides/NbO.cif
atomipy/structures/crystals/oxides/NbO2.cif
atomipy/structures/crystals/oxides/NiFe2O4.cif
atomipy/structures/crystals/oxides/NiO-Bunsenite.cif
atomipy/structures/crystals/oxides/PbO.cif
atomipy/structures/crystals/oxides/PbO2-Scrutinyite.cif
atomipy/structures/crystals/oxides/PdO.cif
atomipy/structures/crystals/oxides/PtO2-beta.cif
atomipy/structures/crystals/oxides/Rb2O.cif
atomipy/structures/crystals/oxides/Rh2O3.cif
atomipy/structures/crystals/oxides/RuO2.cif
atomipy/structures/crystals/oxides/Sc2O3.cif
atomipy/structures/crystals/oxides/SiO2-Coesite.cif
atomipy/structures/crystals/oxides/SiO2-Cristobalite.cif
atomipy/structures/crystals/oxides/SiO2-Quartz-alpha.cif
atomipy/structures/crystals/oxides/SiO2-Quartz-beta.cif
atomipy/structures/crystals/oxides/SiO2-Stishovite.cif
atomipy/structures/crystals/oxides/SmO.cif
atomipy/structures/crystals/oxides/SnO.cif
atomipy/structures/crystals/oxides/SnO2-Cassiterite.cif
atomipy/structures/crystals/oxides/SrO.cif
atomipy/structures/crystals/oxides/TaO.cif
atomipy/structures/crystals/oxides/TiO2-Anatase.cif
atomipy/structures/crystals/oxides/TiO2-Brookite.cif
atomipy/structures/crystals/oxides/TiO2-Rutile.cif
atomipy/structures/crystals/oxides/UO.cif
atomipy/structures/crystals/oxides/UO2-Uraninite.cif
atomipy/structures/crystals/oxides/V2O3-Karelianite.cif
atomipy/structures/crystals/oxides/V2O5-Shcherbinaite.cif
atomipy/structures/crystals/oxides/VO.cif
atomipy/structures/crystals/oxides/VO2.cif
atomipy/structures/crystals/oxides/WO2.cif
atomipy/structures/crystals/oxides/Y2O3.cif
atomipy/structures/crystals/oxides/YbO.cif
atomipy/structures/crystals/oxides/ZnO-Zincite.cif
atomipy/structures/crystals/oxides/ZrO.cif
atomipy/structures/crystals/oxides/ZrO2-Cubic.cif
atomipy/structures/crystals/phosphides/AlP.cif
atomipy/structures/crystals/phosphides/BP.cif
atomipy/structures/crystals/phosphides/GaP.cif
atomipy/structures/crystals/phosphides/InP.cif
atomipy/structures/crystals/selenides/Bi2Se3.cif
atomipy/structures/crystals/selenides/BiSe.cif
atomipy/structures/crystals/selenides/CdSe-Cadmoselite.cif
atomipy/structures/crystals/selenides/HgSe-Tiemannite.cif
atomipy/structures/crystals/selenides/PbSe-Clausthalite.cif
atomipy/structures/crystals/selenides/Sb2Se3-Antimonselite.cif
atomipy/structures/crystals/selenides/ZnSe.cif
atomipy/structures/crystals/silicates/Be3Al2(SiO3)6-Beryl.cif
atomipy/structures/crystals/sulfates/BaSO4-Barite.cif
atomipy/structures/crystals/sulfates/CaSO4-2(H2O)-Gypsum.cif
atomipy/structures/crystals/sulfates/CaSO4-Anhydrite.cif
atomipy/structures/crystals/sulfates/CoSO4.cif
atomipy/structures/crystals/sulfates/CuSO4.cif
atomipy/structures/crystals/sulfates/H4SO5.cif
atomipy/structures/crystals/sulfates/MgSO4.cif
atomipy/structures/crystals/sulfates/Na2SO4.cif
atomipy/structures/crystals/sulfates/PbSO4-Anglesite.cif
atomipy/structures/crystals/sulfates/SrSO4-Celestine.cif
atomipy/structures/crystals/sulfides/Bi2S3-Bismuthinite.cif
atomipy/structures/crystals/sulfides/CdS-Greenockite.cif
atomipy/structures/crystals/sulfides/CdS-Hawleyite.cif
atomipy/structures/crystals/sulfides/FeS.cif
atomipy/structures/crystals/sulfides/FeS2-Pyrite.cif
atomipy/structures/crystals/sulfides/HgS-Metacinnabar.cif
atomipy/structures/crystals/sulfides/PbS-Galena.cif
atomipy/structures/crystals/sulfides/Sb2S3-Stibnite.cif
atomipy/structures/crystals/sulfides/SnS-Herzenbergite.cif
atomipy/structures/crystals/sulfides/ZnS-Sphalerite.cif
atomipy/structures/crystals/sulfides/ZnS-Wurtzite-2H.cif
atomipy/structures/crystals/sulfides/ZnS-Zincblende.cif
atomipy/structures/crystals/telurides/Bi2Te3.cif
atomipy/structures/crystals/telurides/BiTe.cif
atomipy/structures/crystals/telurides/CdTe.cif
atomipy/structures/crystals/telurides/PbTe-Altaite.cif
atomipy/structures/crystals/telurides/ZnTe.cif
atomipy/structures/crystals/titanates/BaTiO3.cif
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atomipy/structures/crystals/titanates/Mg2TiO4-Qandilite-cubic.cif
atomipy/structures/crystals/titanates/Mg2TiO4-Qandilite-tetrag.cif
atomipy/structures/crystals/titanates/MgTiO3.cif
atomipy/structures/crystals/titanates/PbZr0.1Ti0.9O3.cif
atomipy/structures/crystals/titanates/SrTiO3-Tausonite.cif
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atomipy/structures/crystals/zeolites/ACO.cif
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atomipy/structures/crystals/zeolites/AWO.cif
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atomipy/structures/crystals/zeolites/BPH.cif
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atomipy/structures/crystals/zeolites/BSV.cif
atomipy/structures/crystals/zeolites/CAN.cif
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atomipy/structures/crystals/zeolites/CGF.cif
atomipy/structures/crystals/zeolites/CGS.cif
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atomipy/structures/crystals/zeolites/DFO.cif
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atomipy/structures/crystals/zeolites/IWR.cif
atomipy/structures/crystals/zeolites/IWS.cif
atomipy/structures/crystals/zeolites/IWV.cif
atomipy/structures/crystals/zeolites/IWW.cif
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atomipy/structures/crystals/zeolites/JRY.cif
atomipy/structures/crystals/zeolites/KFI.cif
atomipy/structures/crystals/zeolites/LAU.cif
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atomipy/structures/minerals/UC_conf/Hectorite_F_Breu_2008_GII_0.0714.pdb
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atomipy/structures/minerals/UC_conf/Kaolinite_GII_0.0487.pdb
atomipy/structures/minerals/UC_conf/Lepidocrocite_GII_0.117.pdb
atomipy/structures/minerals/UC_conf/Li2O_GII_0.0786.pdb
atomipy/structures/minerals/UC_conf/Maghemite_GII_0.138.pdb
atomipy/structures/minerals/UC_conf/Muscovite_Rothbauer_GII_0.142.pdb
atomipy/structures/minerals/UC_conf/Nacrite_GII_0.0828.pdb
atomipy/structures/minerals/UC_conf/Nontronite_GII_0.171.pdb
atomipy/structures/minerals/UC_conf/Periclase_GII_0.0109.pdb
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atomipy/structures/minerals/UC_conf/Quartz-alpha_GII_0.124.pdb
atomipy/structures/minerals/UC_conf/Rutile_GII_0.0546.pdb
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atomipy/topology/__init__.py
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atomipy/topology/elements.py
atomipy/topology/forcefield.py
atomipy/topology/functional_forms.py
atomipy/topology/gmx_preprocessor.py
atomipy/topology/model.py
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atomipy/topology/xml_io.py
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tests/test_minff_defines.py
tests/test_openmm_interface.py
tests/test_oxidation.py
tests/test_pbc_distances.py
tests/test_review_fixes.py
tests/test_scattering_factors.py
tests/test_shapes.py
tests/test_signed_ions.py
tests/test_surface.py
tests/test_system_builder.py
tests/test_topology_merger.py
tests/test_water_box_analysis.py
tests/test_xdrfile.py
tests/test_xrd_simulation.py