# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f34045b1-fd51-4bb7-ade1-e2ed57647a7b/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 Cs2GeCl6 / Fm-3m (225) / materials id 27882](https://mdr.nims.go.jp/datasets/e523f99c-a4b5-4869-b365-6b98c922e0d2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 Cl Ge Cs   1.0    10.2013415399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2013415399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2013415399999996 Cl Ge Cs  24   4   8Direct   0.5000000000000000  0.2734439600000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7265560400000000   0.5000000000000000  0.0000000000000000  0.2734439600000000   0.0000000000000000  0.2265560400000000  0.0000000000000000   0.2734439600000000  0.5000000000000000  0.0000000000000000   0.2265560400000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7734439600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2265560400000000   0.5000000000000000  0.5000000000000000  0.7734439600000000   0.0000000000000000  0.7265560400000000  0.5000000000000000   0.2734439600000000  0.0000000000000000  0.5000000000000000   0.2265560400000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2734439600000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2265560400000000   0.0000000000000000  0.0000000000000000  0.7734439600000000   0.5000000000000000  0.2265560400000000  0.5000000000000000   0.7734439600000000  0.5000000000000000  0.5000000000000000   0.7265560400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7734439600000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7265560400000000   0.0000000000000000  0.5000000000000000  0.2734439600000000   0.5000000000000000  0.7265560400000000  0.0000000000000000   0.7734439600000000  0.0000000000000000  0.0000000000000000   0.7265560400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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