# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/42128e0b-ffde-4a5c-89be-23722015fa0b/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 Cs2PtBr6 / Fm-3m (225) / materials id 30062](https://mdr.nims.go.jp/datasets/c18d8531-361a-406b-9481-aac3086bce91)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 = 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 Br Cs Pt   1.0    10.6086425900000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6086425900000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6086425900000005 Br Cs Pt  24   8   4Direct   0.7666416000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2333584000000000  0.5000000000000000   0.5000000000000000  0.2666416000000000  0.0000000000000000   0.2333584000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2666416000000000   0.5000000000000000  0.0000000000000000  0.7333584000000000   0.7666416000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7333584000000000  0.0000000000000000   0.5000000000000000  0.7666416000000000  0.5000000000000000   0.2333584000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7666416000000000   0.5000000000000000  0.5000000000000000  0.2333584000000000   0.2666416000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2333584000000000  0.0000000000000000   0.0000000000000000  0.2666416000000000  0.5000000000000000   0.7333584000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7666416000000000   0.0000000000000000  0.0000000000000000  0.2333584000000000   0.2666416000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7333584000000000  0.5000000000000000   0.0000000000000000  0.7666416000000000  0.0000000000000000   0.7333584000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2666416000000000   0.0000000000000000  0.5000000000000000  0.7333584000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   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