# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/acd50120-a618-425e-b457-76ee5545e9f0/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 Ba2H6Os / Fm-3m (225) / materials id 697044](https://mdr.nims.go.jp/datasets/90c20ca8-dc06-48dc-a2ab-1e2a27c31234)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </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 Ba H Os   1.0     7.9549121200000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9549121200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9549121200000004 Ba H Os   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   0.7822485700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2822485700000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7177514300000001   0.2177514300000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2177514300000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2822485700000000   0.7822485700000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7822485700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2177514300000000   0.2177514300000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.7177514300000001  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7822485700000000   0.2822485700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2822485700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2177514300000000   0.7177514300000001  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2177514300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7822485700000000   0.2822485700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7822485700000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7177514300000001   0.7177514300000001  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.7177514300000001  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2822485700000000   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     2     2     2 0.000 0.000 0.000