# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/14260867-c174-441a-9167-66c9308d593e/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 La(AuF4)3 / R-3c (167) / materials id 28993](https://mdr.nims.go.jp/datasets/8ca399e7-76c9-40d9-9483-d5af6f6c49fb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   6</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  18</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 La Au   1.0    10.5905169000000008    0.0000000000000000    0.0000000000000000    -5.2952584399999996    9.1716566700000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.2671477200000005 F La Au  72   6  18Direct   0.8370855600000000  0.9845883800000000  0.3608737900000000   0.1475028200000000  0.1629144400000000  0.3608737900000000   0.0154116200000000  0.8524971800000000  0.3608737900000000   0.6512550500000001  0.1704188900000000  0.4724595400000000   0.5191638400000000  0.3487449500000000  0.4724595400000000   0.8295811100000000  0.4808361600000000  0.4724595400000000   0.1629144400000000  0.0154116200000000  0.6391262099999999   0.8524971800000000  0.8370855600000000  0.6391262099999999   0.2265435000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2265435000000000  0.2500000000000000   0.7734565000000000  0.7734565000000000  0.2500000000000000   0.7734565000000000  0.0000000000000000  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0.0000000000000000  0.2500000000000000   0.6666666700000000  0.9223272500000000  0.0833333300000000   0.0776727500000000  0.7443394100000000  0.0833333300000000vasp-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     1 0.000 0.000 0.000