# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e665a458-53b7-4274-8450-1882e92fa8d4/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 CsAlF4 / P-62m (189) / materials id 554899](https://mdr.nims.go.jp/datasets/7fc60daa-6e9e-4a16-8fcd-a3aaf3ef16bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   9</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  36</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs Al F   1.0     9.4206701499999994    0.0000000000000000    0.0000000000000000    -4.7103350700000002    8.1585396699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.7176900300000000 Cs Al F   3   3  12Direct   0.4310401300000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.4310401300000000  0.0000000000000000   0.5689598700000000  0.5689598700000000  0.0000000000000000   0.2191988000000000  0.2191988000000000  0.5000000000000000   0.0000000000000000  0.7808012000000000  0.5000000000000000   0.7808012000000000  0.0000000000000000  0.5000000000000000   0.2110612100000000  0.2110612100000000  0.0000000000000000   0.7889387900000000  0.0000000000000000  0.0000000000000000   0.2663393300000000  0.4254559300000000  0.5000000000000000   0.1561927200000000  0.0000000000000000  0.5000000000000000   0.8438072800000000  0.8438072800000000  0.5000000000000000   0.7336606700000000  0.1591166000000000  0.5000000000000000   0.1591166000000000  0.7336606700000000  0.5000000000000000   0.5745440700000000  0.8408834000000001  0.5000000000000000   0.0000000000000000  0.7889387900000000  0.0000000000000000   0.8408834000000001  0.5745440700000000  0.5000000000000000   0.4254559300000000  0.2663393300000000  0.5000000000000000   0.0000000000000000  0.1561927200000000  0.5000000000000000vasp-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     5 0.000 0.000 0.000