# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e00a80c-a87a-4649-99f0-3cdca29063b2/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 Cs2PtI6 / Fm-3m (225) / materials id 23060](https://mdr.nims.go.jp/datasets/1f241597-878c-4b82-b286-9f3d235e033f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 = 299.367900     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 I Cs Pt   1.0    11.2718678499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2718678499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2718678499999996 I Cs Pt  24   8   4Direct   0.2372990400000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7372990400000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2627009600000000   0.7627009600000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7372990400000000   0.5000000000000000  0.2627009600000000  0.0000000000000000   0.2372990400000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2372990400000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7627009600000000   0.7627009600000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2372990400000000   0.5000000000000000  0.7627009600000000  0.5000000000000000   0.7372990400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7372990400000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7627009600000000   0.2627009600000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2372990400000000   0.0000000000000000  0.2627009600000000  0.5000000000000000   0.7372990400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2372990400000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2627009600000000   0.2627009600000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7372990400000000   0.0000000000000000  0.7627009600000000  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 = 299.367900     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