# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e16edf03-6758-4ef9-974c-ee75ff17f8a9/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 Ba(AuF4)2 / I-4 (82) / materials id 28719](https://mdr.nims.go.jp/datasets/c30fd439-8e2c-42e8-bf0f-69c3ff9e11c0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</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 Ba Au   1.0     9.7875025400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7875025400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5865022299999998 F Ba Au  32   4   8Direct   0.7405391800000001  0.6572381400000000  0.4626889500000000   0.1572381400000000  0.7594608200000000  0.0373110500000000   0.8427618600000000  0.2405391800000000  0.0373110500000000   0.2594608200000000  0.3427618600000000  0.4626889500000000   0.0504922800000000  0.2239368900000000  0.2723014600000000   0.7239368900000001  0.4495077200000000  0.2276985400000000   0.1069669400000000  0.4028095100000000  0.9631503400000000   0.9028095100000000  0.3930330600000000  0.5368496600000000   0.0971904900000000  0.6069669400000000  0.5368496600000000   0.8930330600000000  0.5971904900000000  0.9631503400000000   0.9822363900000000  0.8243164100000000  0.7171493500000000   0.3243164100000000  0.5177636100000000  0.7828506500000000   0.6756835900000000  0.4822363900000000  0.7828506500000000   0.0177636100000000  0.1756835900000000  0.7171493500000000   0.9495077200000001  0.7760631099999999  0.2723014600000000   0.2760631100000000  0.5504922800000001  0.2276985400000000   0.2405391800000000  0.1572381400000000  0.9626889500000000   0.6572381400000000  0.2594608200000000  0.5373110500000000   0.3427618600000000  0.7405391800000001  0.5373110500000000   0.7594608200000000  0.8427618600000000  0.9626889500000000   0.5504922800000001  0.7239368900000001  0.7723014600000000   0.2239368900000000  0.9495077200000001  0.7276985400000000   0.6069669400000000  0.9028095100000000  0.4631503400000000   0.4028095100000000  0.8930330600000000  0.0368496600000000   0.5971904900000000  0.1069669400000000  0.0368496600000000   0.3930330600000000  0.0971904900000000  0.4631503400000000   0.4822363900000000  0.3243164100000000  0.2171493500000000   0.8243164100000000  0.0177636100000000  0.2828506500000000   0.1756835900000000  0.9822363900000000  0.2828506500000000   0.5177636100000000  0.6756835900000000  0.2171493500000000   0.4495077200000000  0.2760631100000000  0.7723014600000000   0.7760631099999999  0.0504922800000000  0.7276985400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.8386023900000000  0.2218268500000000  0.6281593900000000   0.2781731500000000  0.3386023900000000  0.8718406100000000   0.1613976100000000  0.7781731500000000  0.6281593900000000   0.7218268500000000  0.6613976100000001  0.8718406100000000   0.3386023900000000  0.7218268500000000  0.1281593900000000   0.7781731500000000  0.8386023900000000  0.3718406100000000   0.6613976100000001  0.2781731500000000  0.1281593900000000   0.2218268500000000  0.1613976100000000  0.3718406100000000vasp-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