# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/23eda836-c09f-4c90-b4ee-6bde8bfd974a/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 PtF4 / Fdd2 (43) / materials id 8943](https://mdr.nims.go.jp/datasets/f10c621d-b30e-44aa-8a66-26542b135f57)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</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 = 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 F Pt   1.0     9.3093414600000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5039081999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8087478199999998 F Pt  32   8Direct   0.3674191500000000  0.1609585500000000  0.2835718400000000   0.1325808500000000  0.8390414500000000  0.7835718400000000   0.1165648200000000  0.0881656200000000  0.5134591900000001   0.3834351800000000  0.9118343799999999  0.0134591900000000   0.1334351800000000  0.8381656200000001  0.2634591900000000   0.3665648200000000  0.1618343800000000  0.7634591900000001   0.1174191500000000  0.0890414500000000  0.0335718400000000   0.3825808500000000  0.9109585500000000  0.5335718400000000   0.3674191500000000  0.6609585499999999  0.7835718400000000   0.1325808500000000  0.3390414500000000  0.2835718400000000   0.1165648200000000  0.5881656200000001  0.0134591900000000   0.3834351800000000  0.4118343800000000  0.5134591900000001   0.1334351800000000  0.3381656200000000  0.7634591900000001   0.3665648200000000  0.6618343799999999  0.2634591900000000   0.1174191500000000  0.5890414500000001  0.5335718400000000   0.3825808500000000  0.4109585500000000  0.0335718400000000   0.8674191500000000  0.1609585500000000  0.7835718400000000   0.6325808500000000  0.8390414500000000  0.2835718400000000   0.6165648200000000  0.0881656200000000  0.0134591900000000   0.8834351800000000  0.9118343799999999  0.5134591900000001   0.6334351800000000  0.8381656200000001  0.7634591900000001   0.8665648200000000  0.1618343800000000  0.2634591900000000   0.6174191500000000  0.0890414500000000  0.5335718400000000   0.8825808500000000  0.9109585500000000  0.0335718400000000   0.8674191500000000  0.6609585499999999  0.2835718400000000   0.6325808500000000  0.3390414500000000  0.7835718400000000   0.6165648200000000  0.5881656200000001  0.5134591900000001   0.8834351800000000  0.4118343800000000  0.0134591900000000   0.6334351800000000  0.3381656200000000  0.2634591900000000   0.8665648200000000  0.6618343799999999  0.7634591900000001   0.6174191500000000  0.5890414500000001  0.0335718400000000   0.8825808500000000  0.4109585500000000  0.5335718400000000   0.5000000000000000  0.0000000000000000  0.7539379400000000   0.2500000000000000  0.2500000000000000  0.5039379399999999   0.5000000000000000  0.5000000000000000  0.2539379400000000   0.2500000000000000  0.7500000000000000  0.0039379400000000   0.0000000000000000  0.0000000000000000  0.2539379400000000   0.7500000000000000  0.2500000000000000  0.0039379400000000   0.0000000000000000  0.5000000000000000  0.7539379400000000   0.7500000000000000  0.7500000000000000  0.5039379399999999vasp-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     3 0.000 0.000 0.000