# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d20039b-cb09-4faa-95a2-11e9a0bdedcc/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 Cs2PtCl6 / Fm-3m (225) / materials id 23406](https://mdr.nims.go.jp/datasets/5362a391-d07e-4d56-a3f2-38d63b92b034)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <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>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 = 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 Cl Cs Pt   1.0    10.1912182599999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1912182599999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1912182599999994 Cl Cs Pt  24   8   4Direct   0.5000000000000000  0.2721384000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2721384000000000   0.5000000000000000  0.0000000000000000  0.7278616000000000   0.5000000000000000  0.7278616000000000  0.0000000000000000   0.2278616000000000  0.0000000000000000  0.0000000000000000   0.7721384000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7721384000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7721384000000000   0.5000000000000000  0.5000000000000000  0.2278616000000000   0.5000000000000000  0.2278616000000000  0.5000000000000000   0.2278616000000000  0.5000000000000000  0.5000000000000000   0.7721384000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2721384000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7721384000000000   0.0000000000000000  0.0000000000000000  0.2278616000000000   0.0000000000000000  0.7278616000000000  0.5000000000000000   0.7278616000000000  0.0000000000000000  0.5000000000000000   0.2721384000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7721384000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2721384000000000   0.0000000000000000  0.5000000000000000  0.7278616000000000   0.0000000000000000  0.2278616000000000  0.0000000000000000   0.7278616000000000  0.5000000000000000  0.0000000000000000   0.2721384000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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