# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da6eaf28-f15b-4440-a88e-87da0f5686c7/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 K2PtBr6 / Fm-3m (225) / materials id 27691](https://mdr.nims.go.jp/datasets/41a953d2-77ff-4cec-a1f8-0c0d3a3fa6b6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </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 K Br Pt   1.0    10.2646663199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2646663199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2646663199999999 K Br Pt   8  24   4Direct   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7595844100000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2595844100000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2595844100000000   0.5000000000000000  0.2404155900000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7404155900000000   0.2404155900000000  0.0000000000000000  0.0000000000000000   0.7595844100000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7595844100000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7595844100000000   0.5000000000000000  0.7404155900000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2404155900000000   0.2404155900000000  0.5000000000000000  0.5000000000000000   0.2595844100000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2595844100000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7595844100000000   0.0000000000000000  0.2404155900000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2404155900000000   0.7404155900000000  0.0000000000000000  0.5000000000000000   0.2595844100000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7595844100000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2595844100000000   0.0000000000000000  0.7404155900000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7404155900000000   0.7404155900000000  0.5000000000000000  0.0000000000000000   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