# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0194cc60-145a-47bd-8ba5-993e8b335e7d/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 Sr2H6Ru / Fm-3m (225) / materials id 24292](https://mdr.nims.go.jp/datasets/34d1f0c8-d8d7-43fa-8373-82b24447757b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 325.000000     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/POSCAR-unitcell Sr H Ru   1.0     7.4741078600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4741078600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4741078600000002 Sr H Ru   8  24   4Direct   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2705275800000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2705275800000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7294724200000000   0.7294724200000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2294724200000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2705275800000000   0.2705275800000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7705275800000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2294724200000000   0.7294724200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7294724200000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7705275800000000   0.7705275800000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2705275800000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2294724200000000   0.2294724200000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2294724200000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7705275800000000   0.7705275800000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7705275800000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7294724200000000   0.2294724200000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7294724200000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2705275800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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     3     3     3 0.000 0.000 0.000