# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/68387cce-822e-4dc6-bd44-fb407c85caee/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 Rb2GeS3 / C2/m (12) / materials id 11639](https://mdr.nims.go.jp/datasets/2d8af66e-bb77-4043-beaf-2fe0c9a55a4c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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 S Ge Rb   1.0    13.4963854199999993    0.0000000000000000    0.0490776500000000     0.0000000000000000    6.8656333199999997    0.0000000000000000    -5.6321606900000001    0.0000000000000000    7.8597417800000002 S Ge Rb  12   4   8Direct   0.3852960500000000  0.0000000000000000  0.5965064300000000   0.6147039500000000  0.0000000000000000  0.4034935700000000   0.7048806300000000  0.5000000000000000  0.7757684900000000   0.5000000000000000  0.7544419700000000  0.0000000000000000   0.5000000000000000  0.2455580300000000  0.0000000000000000   0.2951193700000000  0.5000000000000000  0.2242315100000000   0.8852960500000000  0.5000000000000000  0.5965064300000000   0.1147039500000000  0.5000000000000000  0.4034935700000000   0.2048806300000000  0.0000000000000000  0.7757684900000000   0.0000000000000000  0.2544419700000000  0.0000000000000000   0.0000000000000000  0.7455580300000000  0.0000000000000000   0.7951193700000000  0.0000000000000000  0.2242315100000000   0.1196664800000000  0.5000000000000000  0.1840440000000000   0.8803335200000000  0.5000000000000000  0.8159560000000000   0.6196664800000000  0.0000000000000000  0.1840440000000000   0.3803335200000000  0.0000000000000000  0.8159560000000000   0.4174767800000000  0.5000000000000000  0.6348508500000001   0.5825232200000000  0.5000000000000000  0.3651491500000000   0.3105426400000000  0.0000000000000000  0.1861209800000000   0.6894573600000000  0.0000000000000000  0.8138790200000000   0.9174767800000000  0.0000000000000000  0.6348508500000001   0.0825232200000000  0.0000000000000000  0.3651491500000000   0.8105426400000000  0.5000000000000000  0.1861209800000000   0.1894573600000000  0.5000000000000000  0.8138790200000000vasp-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     3     2 0.000 0.000 0.000