# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cce088b4-8ac6-45ab-a7ef-b17c0e5d5bf2/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Cs2Pt3S4 / Fmmm (69) / materials id 13992](https://mdr.nims.go.jp/datasets/6440936a-ea9d-467f-a718-934f7488712d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  48</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell S Cs Pt   1.0     6.4109248499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8928093700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.4904720299999994 S Cs Pt  16   8  12Direct   0.5000000000000000  0.1681431800000000  0.3917385700000000   0.5000000000000000  0.8318568200000001  0.3917385700000000   0.0000000000000000  0.8318568200000001  0.1082614300000000   0.0000000000000000  0.1681431800000000  0.1082614300000000   0.5000000000000000  0.6681431799999999  0.8917385700000000   0.5000000000000000  0.3318568200000000  0.8917385700000000   0.0000000000000000  0.3318568200000000  0.6082614300000000   0.0000000000000000  0.6681431799999999  0.6082614300000000   0.0000000000000000  0.1681431800000000  0.8917385700000000   0.0000000000000000  0.8318568200000001  0.8917385700000000   0.5000000000000000  0.8318568200000001  0.6082614300000000   0.5000000000000000  0.1681431800000000  0.6082614300000000   0.0000000000000000  0.6681431799999999  0.3917385700000000   0.0000000000000000  0.3318568200000000  0.3917385700000000   0.5000000000000000  0.3318568200000000  0.1082614300000000   0.5000000000000000  0.6681431799999999  0.1082614300000000   0.0000000000000000  0.5000000000000000  0.1538896900000000   0.5000000000000000  0.5000000000000000  0.3461103100000000   0.0000000000000000  0.0000000000000000  0.6538896900000000   0.5000000000000000  0.0000000000000000  0.8461103100000000   0.5000000000000000  0.5000000000000000  0.6538896900000000   0.0000000000000000  0.5000000000000000  0.8461103100000000   0.5000000000000000  0.0000000000000000  0.1538896900000000   0.0000000000000000  0.0000000000000000  0.3461103100000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000