# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/09dd796f-d107-4e7a-9474-a77847fe5f77/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 Rb3Ge4Au / Pmmn (59) / materials id 17830](https://mdr.nims.go.jp/datasets/cf008a43-3430-4c36-8016-281c3a765f6f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  36</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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 Ge Rb Au   1.0     6.7851058100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4621993900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1083892300000002 Ge Rb Au   8   6   2Direct   0.5000000000000000  0.1099283800000000  0.3268150000000000   0.5000000000000000  0.8900716200000000  0.3268150000000000   0.2980011800000000  0.0000000000000000  0.0573546400000000   0.7019988200000000  0.0000000000000000  0.0573546400000000   0.7980011800000000  0.5000000000000000  0.9426453600000000   0.2019988200000000  0.5000000000000000  0.9426453600000000   0.0000000000000000  0.3900716200000000  0.6731849999999999   0.0000000000000000  0.6099283799999999  0.6731849999999999   0.5000000000000000  0.5000000000000000  0.4305164100000000   0.0000000000000000  0.0000000000000000  0.5694835899999999   0.0000000000000000  0.7640325000000000  0.1674054200000000   0.0000000000000000  0.2359675000000000  0.1674054200000000   0.5000000000000000  0.7359675000000000  0.8325945800000000   0.5000000000000000  0.2640325000000000  0.8325945800000000   0.5000000000000000  0.0000000000000000  0.6909847300000000   0.0000000000000000  0.5000000000000000  0.3090152700000000vasp-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     2     3 0.000 0.000 0.000