# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8e535765-24b4-482d-bd02-0cf7c68f03d3/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 Mg2H4Ru / Cmcm (63) / materials id 643023](https://mdr.nims.go.jp/datasets/3b59a04d-eb6b-48de-947b-9638d3261507)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>  16</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 Mg H Ru   1.0     6.9006934199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4033272300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7517429499999997 Mg H Ru   8  16   4Direct   0.7127394300000001  0.3592366900000000  0.2500000000000000   0.7127394300000001  0.6407633100000000  0.7500000000000000   0.2872605700000000  0.6407633100000000  0.7500000000000000   0.2872605700000000  0.3592366900000000  0.2500000000000000   0.2127394300000000  0.8592366900000000  0.2500000000000000   0.2127394300000000  0.1407633100000000  0.7500000000000000   0.7872605699999999  0.1407633100000000  0.7500000000000000   0.7872605699999999  0.8592366900000000  0.2500000000000000   0.7438291900000000  0.6112516200000000  0.2500000000000000   0.7438291900000000  0.3887483800000000  0.7500000000000000   0.2561708100000000  0.3887483800000000  0.7500000000000000   0.2561708100000000  0.6112516200000000  0.2500000000000000   0.0000000000000000  0.2769791900000000  0.0137365200000000   0.0000000000000000  0.7230208100000000  0.9862634800000000   0.0000000000000000  0.2769791900000000  0.4862634800000000   0.0000000000000000  0.7230208100000000  0.5137365199999999   0.2438291900000000  0.1112516200000000  0.2500000000000000   0.2438291900000000  0.8887483800000000  0.7500000000000000   0.7561708100000000  0.8887483800000000  0.7500000000000000   0.7561708100000000  0.1112516200000000  0.2500000000000000   0.5000000000000000  0.7769791900000000  0.0137365200000000   0.5000000000000000  0.2230208100000000  0.9862634800000000   0.5000000000000000  0.7769791900000000  0.4862634800000000   0.5000000000000000  0.2230208100000000  0.5137365199999999   0.0000000000000000  0.1305657400000000  0.2500000000000000   0.0000000000000000  0.8694342600000000  0.7500000000000000   0.5000000000000000  0.6305657400000000  0.2500000000000000   0.5000000000000000  0.3694342600000000  0.7500000000000000vasp-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     3     2     4 0.000 0.000 0.000