# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cdbf2451-3632-47c3-810f-89111a72ab2b/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 KSbF6 / Ia-3 (206) / materials id 541908](https://mdr.nims.go.jp/datasets/0428dfe9-5be0-4dae-b37f-91e5516fa3ab)

## 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>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Sb F   1.0    10.2799684700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2799684700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2799684700000000 K Sb F   8   8  48Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.3091177200000000  0.8878444500000000  0.3592724600000000   0.3592724600000000  0.6908822800000001  0.6121555500000000   0.6121555500000000  0.6407275400000000  0.8091177200000000   0.6407275400000000  0.8091177200000000  0.6121555500000000   0.3878444500000000  0.1407275400000000  0.6908822800000001   0.8592724600000000  0.8091177200000000  0.3878444500000000   0.3878444500000000  0.8592724600000000  0.8091177200000000   0.1121555500000000  0.8592724600000000  0.1908822800000000   0.6407275400000000  0.1908822800000000  0.8878444500000000   0.8091177200000000  0.6121555500000000  0.6407275400000000   0.1908822800000000  0.8878444500000000  0.6407275400000000   0.1908822800000000  0.1121555500000000  0.8592724600000000   0.6908822800000001  0.1121555500000000  0.6407275400000000   0.6407275400000000  0.3091177200000000  0.3878444500000000   0.3878444500000000  0.3592724600000000  0.1908822800000000   0.3592724600000000  0.1908822800000000  0.3878444500000000   0.6121555500000000  0.8592724600000000  0.3091177200000000   0.1407275400000000  0.1908822800000000  0.6121555500000000   0.6121555500000000  0.1407275400000000  0.1908822800000000   0.8878444500000000  0.1407275400000000  0.8091177200000000   0.3592724600000000  0.8091177200000000  0.1121555500000000   0.1908822800000000  0.3878444500000000  0.3592724600000000   0.8091177200000000  0.1121555500000000  0.3592724600000000   0.8091177200000000  0.8878444500000000  0.1407275400000000   0.8091177200000000  0.3878444500000000  0.8592724600000000   0.8592724600000000  0.1908822800000000  0.1121555500000000   0.1121555500000000  0.1407275400000000  0.3091177200000000   0.1407275400000000  0.3091177200000000  0.1121555500000000   0.8878444500000000  0.6407275400000000  0.1908822800000000   0.3592724600000000  0.3091177200000000  0.8878444500000000   0.8878444500000000  0.3592724600000000  0.3091177200000000   0.6121555500000000  0.3592724600000000  0.6908822800000001   0.1407275400000000  0.6908822800000001  0.3878444500000000   0.3091177200000000  0.1121555500000000  0.1407275400000000   0.6908822800000001  0.3878444500000000  0.1407275400000000   0.6908822800000001  0.6121555500000000  0.3592724600000000   0.1908822800000000  0.6121555500000000  0.1407275400000000   0.1407275400000000  0.8091177200000000  0.8878444500000000   0.8878444500000000  0.8592724600000000  0.6908822800000001   0.8592724600000000  0.6908822800000001  0.8878444500000000   0.1121555500000000  0.3592724600000000  0.8091177200000000   0.6407275400000000  0.6908822800000001  0.1121555500000000   0.1121555500000000  0.6407275400000000  0.6908822800000001   0.3878444500000000  0.6407275400000000  0.3091177200000000   0.8592724600000000  0.3091177200000000  0.6121555500000000   0.6908822800000001  0.8878444500000000  0.8592724600000000   0.3091177200000000  0.6121555500000000  0.8592724600000000   0.3091177200000000  0.3878444500000000  0.6407275400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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