# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d351c9ca-8517-430f-80d4-d1170869ab8b/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 CsGeCl3 / R3m (160) / materials id 22988](https://mdr.nims.go.jp/datasets/c9303377-6aab-4dbb-a1f4-b62902fb8b76)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  24</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cl Ge Cs   1.0     7.4783204000000003    0.0000000000000000    0.0000000000000000    -3.7391602000000002    6.4764154400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1957911699999997 Cl Ge Cs   9   3   3Direct   0.8432213600000000  0.1567786400000000  0.6508989199999999   0.8432213600000000  0.6864427100000000  0.6508989199999999   0.3135572900000000  0.1567786400000000  0.6508989199999999   0.5098880200000000  0.4901119800000000  0.9842322500000000   0.5098880200000000  0.0197760500000000  0.9842322500000000   0.9802239500000000  0.4901119800000000  0.9842322500000000   0.1765546900000000  0.8234453100000000  0.3175655900000000   0.1765546900000000  0.3531093800000000  0.3175655900000000   0.6468906200000000  0.8234453100000000  0.3175655900000000   0.0000000000000000  0.0000000000000000  0.5078316000000000   0.6666666700000000  0.3333333300000000  0.8411649400000000   0.3333333300000000  0.6666666700000000  0.1744982700000000   0.0000000000000000  0.0000000000000000  0.9954716200000000   0.6666666700000000  0.3333333300000000  0.3288049500000000   0.3333333300000000  0.6666666700000000  0.6621382800000000vasp-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     3     3     2 0.000 0.000 0.000