# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef034d5b-d13d-49d5-a3f2-aa9b036da1f9/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 BaMg2H8Ru / P4_2/mmc (131) / materials id 643451](https://mdr.nims.go.jp/datasets/42296c68-039b-4568-a452-436fbc3d9a55)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</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 = 525.107700     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 Mg H Ru   1.0     4.9225881700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.9225881700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6844994799999995 Ba Mg H Ru   2   4  16   2Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.6399958299999999   0.0000000000000000  0.5000000000000000  0.1399958300000000   0.5000000000000000  0.0000000000000000  0.3600041700000000   0.0000000000000000  0.5000000000000000  0.8600041700000001   0.2441203500000000  0.2441203500000000  0.7500000000000000   0.7558796500000000  0.7558796500000000  0.7500000000000000   0.7558796500000000  0.2441203500000000  0.2500000000000000   0.2441203500000000  0.7558796500000000  0.2500000000000000   0.7558796500000000  0.7558796500000000  0.2500000000000000   0.2441203500000000  0.2441203500000000  0.2500000000000000   0.2441203500000000  0.7558796500000000  0.7500000000000000   0.7558796500000000  0.2441203500000000  0.7500000000000000   0.5000000000000000  0.2557267200000000  0.5000000000000000   0.5000000000000000  0.7442732800000000  0.5000000000000000   0.7442732800000000  0.5000000000000000  0.0000000000000000   0.2557267200000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5923881100000000   0.0000000000000000  0.0000000000000000  0.0923881100000000   0.0000000000000000  0.0000000000000000  0.4076118900000000   0.0000000000000000  0.0000000000000000  0.9076118900000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     2 0.000 0.000 0.000