# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e52e6d7e-5636-49a7-9e1b-0b6e4b5b7318/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 Rb3MgH5 / I4/mcm (140) / materials id 643712](https://mdr.nims.go.jp/datasets/28b12582-59ba-4e1f-af89-1225aa6da4f1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 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>  80</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 Rb Mg H   1.0     7.8047980499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8047980499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2133390700000000 Rb Mg H  12   4  20Direct   0.3213989300000000  0.1786010700000000  0.5000000000000000   0.1786010700000000  0.3213989300000000  0.0000000000000000   0.3213989300000000  0.8213989300000000  0.0000000000000000   0.1786010700000000  0.6786010700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.8213989300000000  0.6786010700000000  0.0000000000000000   0.6786010700000000  0.8213989300000000  0.5000000000000000   0.8213989300000000  0.3213989300000000  0.5000000000000000   0.6786010700000000  0.1786010700000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.3673519000000000  0.1326481000000000  0.8429223400000000   0.6326480999999999  0.8673519000000001  0.8429223400000000   0.8673519000000001  0.3673519000000000  0.8429223400000000   0.1326481000000000  0.6326480999999999  0.8429223400000000   0.1326481000000000  0.3673519000000000  0.6570776600000000   0.8673519000000001  0.6326480999999999  0.6570776600000000   0.6326480999999999  0.1326481000000000  0.6570776600000000   0.3673519000000000  0.8673519000000001  0.6570776600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8673519000000001  0.6326480999999999  0.3429223400000000   0.1326481000000000  0.3673519000000000  0.3429223400000000   0.3673519000000000  0.8673519000000001  0.3429223400000000   0.6326480999999999  0.1326481000000000  0.3429223400000000   0.6326480999999999  0.8673519000000001  0.1570776600000000   0.3673519000000000  0.1326481000000000  0.1570776600000000   0.1326481000000000  0.6326480999999999  0.1570776600000000   0.8673519000000001  0.3673519000000000  0.1570776600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     2     2     2 0.000 0.000 0.000