# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/11c5fbd3-7fba-456d-9a7e-a6aeb8a3061f/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 Rb2GeF6 / P-3m1 (164) / materials id 7949](https://mdr.nims.go.jp/datasets/e2d76694-6f8b-4f74-b322-cf0ae6d8903d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  12</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>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 = 520.000000     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 = 520.000000     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 F Ge Rb   1.0     5.8543377799999998    0.0000000000000000    0.0000000000000000    -2.9271688899999999    5.0700052299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8188055800000003 F Ge Rb   6   1   2Direct   0.8513127400000000  0.1486872600000000  0.7875241900000001   0.8513127400000000  0.7026254700000000  0.7875241900000001   0.2973745300000000  0.1486872600000000  0.7875241900000001   0.1486872600000000  0.8513127400000000  0.2124758100000000   0.1486872600000000  0.2973745300000000  0.2124758100000000   0.7026254700000000  0.8513127400000000  0.2124758100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.7020522400000000   0.6666666700000000  0.3333333300000000  0.2979477600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     4 0.000 0.000 0.000