# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b4eed8dc-5014-428e-aefb-8bd84c4bde59/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 Rb2HfF6 / P-3m1 (164) / materials id 13947](https://mdr.nims.go.jp/datasets/2e9b7b46-ca25-47ae-b792-831fc27a6c1f)

## 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>  24</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>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_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 Rb Hf   1.0     6.1049477999999997    0.0000000000000000    0.0000000000000000    -3.0524738999999999    5.2870398800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8027592200000004 F Rb Hf   6   2   1Direct   0.8424801200000001  0.6849602299999999  0.2282801000000000   0.8424801200000001  0.1575198800000000  0.2282801000000000   0.3150397700000000  0.1575198800000000  0.2282801000000000   0.1575198800000000  0.3150397700000000  0.7717199000000000   0.1575198800000000  0.8424801200000001  0.7717199000000000   0.6849602299999999  0.8424801200000001  0.7717199000000000   0.3333333300000000  0.6666666700000000  0.3046063600000000   0.6666666700000000  0.3333333300000000  0.6953936400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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