# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9583337c-ac2d-47b9-a97b-8139370f46ca/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 RbGeI3 / P2_12_12_1 (19) / materials id 567855](https://mdr.nims.go.jp/datasets/d9af0052-2c34-4931-b645-b9fddb8ac91e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 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>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 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 Rb Ge I   1.0     4.4103129100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1781620200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.7459099100000017 Rb Ge I   4   4  12Direct   0.9999436000000000  0.6784289299999999  0.1718297600000000   0.0000564000000000  0.1784289300000000  0.3281702400000000   0.5000564000000001  0.3215710700000000  0.6718297600000001   0.4999436000000000  0.8215710700000000  0.8281702399999999   0.0000738000000000  0.4086408100000000  0.9407999800000000   0.4999262000000000  0.5913591899999999  0.4407999800000000   0.5000738000000000  0.0913591900000000  0.0592000200000000   0.9999262000000000  0.9086408100000000  0.5592000200000000   0.0000020800000000  0.7748370700000000  0.3912435000000000   0.9999837499999999  0.9170063600000000  0.9993546300000000   0.0000162500000000  0.4170063600000000  0.5006453700000000   0.5000020800000000  0.7251629300000000  0.6087564999999999   0.5000162500000001  0.0829936400000000  0.4993546300000000   0.9999596100000000  0.0362152200000000  0.7108110700000000   0.4999979200000000  0.2251629300000000  0.8912435000000000   0.0000403900000000  0.5362152200000000  0.7891889300000000   0.9999979200000000  0.2748370700000000  0.1087565000000000   0.4999837500000000  0.5829936400000000  0.0006453700000000   0.5000403900000000  0.9637847800000000  0.2108110700000000   0.4999596100000000  0.4637847800000000  0.2891889300000000vasp-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     4     2     1 0.000 0.000 0.000