# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/969ec0d2-dcd7-43e8-ac83-a438207d868b/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 CsRb2GaF6 / Fm-3m (225) / materials id 989629](https://mdr.nims.go.jp/datasets/e4b3ad89-8bca-44dd-86da-2c0832193eae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</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/POSCAR-unitcell Cs Rb Ga F   1.0     9.2725212900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2725212900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2725212900000002 Cs Rb Ga F   4   8   4  24Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2942773400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7057226599999999   0.0000000000000000  0.5000000000000000  0.2942773400000000   0.0000000000000000  0.2057226600000000  0.0000000000000000   0.5000000000000000  0.2942773400000000  0.0000000000000000   0.7057226599999999  0.5000000000000000  0.0000000000000000   0.2942773400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2057226600000000   0.0000000000000000  0.0000000000000000  0.7942773400000001   0.0000000000000000  0.7057226599999999  0.5000000000000000   0.5000000000000000  0.7942773400000001  0.5000000000000000   0.7057226599999999  0.0000000000000000  0.5000000000000000   0.7942773400000001  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2057226600000000   0.5000000000000000  0.5000000000000000  0.7942773400000001   0.5000000000000000  0.2057226600000000  0.5000000000000000   0.0000000000000000  0.2942773400000000  0.5000000000000000   0.2057226600000000  0.5000000000000000  0.5000000000000000   0.7942773400000001  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7057226599999999   0.5000000000000000  0.0000000000000000  0.2942773400000000   0.5000000000000000  0.7057226599999999  0.0000000000000000   0.0000000000000000  0.7942773400000001  0.0000000000000000   0.2057226600000000  0.0000000000000000  0.0000000000000000vasp-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     2 0.000 0.000 0.000