# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e38b7d6-3998-433a-ab1e-76c4942c20b2/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 P4PtF12 / I-43m (217) / materials id 555863](https://mdr.nims.go.jp/datasets/2c646d92-ccc7-4c4b-9613-0dd48a358ce1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   2</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>    <rc><c>  24</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 P Pt F   1.0     8.4268038900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4268038900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4268038900000004 P Pt F   8   2  24Direct   0.1525789500000000  0.1525789500000000  0.8474210500000000   0.3474210500000000  0.3474210500000000  0.3474210500000000   0.3474210500000000  0.6525789500000000  0.6525789500000000   0.1525789500000000  0.8474210500000000  0.1525789500000000   0.6525789500000000  0.6525789500000000  0.3474210500000000   0.8474210500000000  0.8474210500000000  0.8474210500000000   0.8474210500000000  0.1525789500000000  0.1525789500000000   0.6525789500000000  0.3474210500000000  0.6525789500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3382297700000000  0.8609228600000001  0.1390771400000000   0.1390771400000000  0.1390771400000000  0.6617702300000000   0.3609228600000000  0.1617702300000000  0.3609228600000000   0.6390771399999999  0.3609228600000000  0.8382297700000000   0.3609228600000000  0.6390771399999999  0.8382297700000000   0.3382297700000000  0.1390771400000000  0.8609228600000001   0.3609228600000000  0.3609228600000000  0.1617702300000000   0.6617702300000000  0.1390771400000000  0.1390771400000000   0.1617702300000000  0.3609228600000000  0.3609228600000000   0.1390771400000000  0.6617702300000000  0.1390771400000000   0.1390771400000000  0.3382297700000000  0.8609228600000001   0.8609228600000001  0.3382297700000000  0.1390771400000000   0.8382297700000000  0.3609228600000000  0.6390771399999999   0.6390771399999999  0.6390771399999999  0.1617702300000000   0.8609228600000001  0.6617702300000000  0.8609228600000001   0.1390771400000000  0.8609228600000001  0.3382297700000000   0.8609228600000001  0.1390771400000000  0.3382297700000000   0.8382297700000000  0.6390771399999999  0.3609228600000000   0.8609228600000001  0.8609228600000001  0.6617702300000000   0.1617702300000000  0.6390771399999999  0.6390771399999999   0.6617702300000000  0.8609228600000001  0.8609228600000001   0.6390771399999999  0.1617702300000000  0.6390771399999999   0.6390771399999999  0.8382297700000000  0.3609228600000000   0.3609228600000000  0.8382297700000000  0.6390771399999999vasp-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