JCPDSTools

by S.-H. Dan Shim (SHDShim@gmail.com), 2020

JCPDSTools allow for (1) converting an existing CIF to a JCPDS file, (2) editing an exiting JCPDS file, and (3) checking possible problems in JCPDS file.

(Tips)

If you do not have a CIF or a JCPDS for your material:

First find a CIF or JCPDS for an analog material, different composition but the same crystal structure.  For example, find cif for CaCl2 and use it for CaCl2 type structured SiO2.
Read the file and edit the unit-cell parameters and thermoelastic parameters in JCPDSTools
Note that in this case, the calculated intensities may not be accurate for your composition.  Yet, the peak position will be still accurate.

If you have structural information from a paper, but no CIF or JCPDS:

In CrystalMaker, type in the information (space group, unit-cell parameters, and atomic positions).
Export the information in a CIF file.
Import the CIF file in JCPDSTools and convert it to JCPDS.

If you download a CIF file from MaterialsProject.org, make sure you download `Symmetrized` CIFs.  Others are all in P1 symmetry and would not work correctly.

Min. Int. defines the minimum peak intensity to include in JCPDS after calculation.  If this value is too low (<1%), it will slow down PeakPo.  However, if you need to identify weak lines, it is necessary to set this to low.

Min. dsp defines the minimum d-spacing to include in JCPDS after calculation.  If this value is too low (<0.8 A), it will slow down PeakPo.  However, if you have high angle diffraction lines to identify, it is ncessary to set this small.


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JCDPS file format
----------------------------
line 1: version_number
line 2: header
line 3: symmetry_code, K0, K0p
line 4: a, b, c, alpha, beta, gamma (this line is different depending on symmetry, see examples)
line 5: thermal expansion parameter
line 6: column description (d  I/I0  h k l)
line 7: d-spacing, I/I0, h, k, l
.
.
.
-----------------------------

* symmetry code
1	cubic
2	hexagonal
3	tetragonal
4	orthorhombic
5	monoclinic
6	triclinic
7	No symmetry
