# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/af43b507-3280-46b3-8fc2-d9d8a68f28e1/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 Cs2SnCl6 / Fm-3m (225) / materials id 608555](https://mdr.nims.go.jp/datasets/90a667f6-954c-4dbd-b5b1-0118e1519213)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Cs Sn Cl   1.0    10.3407613600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3407613600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3407613600000001 Cs Sn Cl   8   4  24Direct   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7630258599999999   0.2630258600000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.7369741400000001  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7369741400000001   0.7369741400000001  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7630258599999999  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2630258600000000   0.2630258600000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2369741400000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2369741400000000   0.7369741400000001  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2630258600000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2630258600000000   0.7630258599999999  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.7369741400000001  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2369741400000000   0.2369741400000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7630258599999999  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7630258599999999   0.7630258599999999  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2369741400000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7369741400000001   0.2369741400000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2630258600000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2     2     2 0.000 0.000 0.000