# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a405ee5d-3667-4162-935c-4aa303e1ba3e/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 Pd(AuF4)2 / P2_1/c (14) / materials id 8585](https://mdr.nims.go.jp/datasets/395bf2a0-6785-40de-b980-deb7d2f906b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  24</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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 Pd Au   1.0     5.2265253400000002    0.0000000000000000    0.1260232000000000     0.0000000000000000   11.2870180100000006    0.0000000000000000    -4.8800052100000002    0.0000000000000000    5.2961107299999997 F Pd Au  16   2   4Direct   0.9979984600000000  0.5306267000000000  0.7851046400000000   0.0020015400000000  0.0306267000000000  0.7148953600000000   0.0020015400000000  0.4693733000000000  0.2148953600000000   0.9979984600000000  0.9693733000000000  0.2851046400000000   0.4674060800000000  0.0932358300000000  0.2244837500000000   0.5325939200000001  0.5932358300000000  0.2755162500000000   0.5842069599999999  0.1600199400000000  0.8777838400000000   0.4157930400000000  0.6600199400000000  0.6222161600000000   0.4157930400000000  0.8399800600000000  0.1222161600000000   0.5842069599999999  0.3399800600000000  0.3777838400000000   0.9175433200000001  0.7253283800000000  0.1555296700000000   0.0824566800000000  0.2253283800000000  0.3444703300000000   0.0824566800000000  0.2746716200000000  0.8444703300000000   0.9175433200000001  0.7746716200000000  0.6555296700000000   0.4674060800000000  0.4067641700000000  0.7244837500000000   0.5325939200000001  0.9067641700000000  0.7755162500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7884582000000000  0.3148473200000000  0.0389322800000000   0.2115418000000000  0.8148473200000000  0.4610677200000000   0.7884582000000000  0.1851526800000000  0.5389322800000000   0.2115418000000000  0.6851526800000001  0.9610677200000000vasp-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     5     2     4 0.000 0.000 0.000