# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ee35e57-6dde-43ba-9118-c4ab06c052a0/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 Ba2MgH6 / P-3m1 (164) / materials id 643370](https://mdr.nims.go.jp/datasets/7ba5b1e9-3603-4a89-a648-c50e1c38bd19)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Mg H   1.0     5.6404029600000003    0.0000000000000000    0.0000000000000000    -2.8202014700000002    4.8847322499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.4788775999999997 Ba Mg H   2   1   6Direct   0.6666666700000000  0.3333333300000000  0.7332760600000000   0.3333333300000000  0.6666666700000000  0.2667239400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3460387800000000  0.1730193800000000  0.2272832600000000   0.8269806200000001  0.1730193800000000  0.2272832600000000   0.8269806200000001  0.6539612200000000  0.2272832600000000   0.6539612200000000  0.8269806200000001  0.7727167400000000   0.1730193800000000  0.8269806200000001  0.7727167400000000   0.1730193800000000  0.3460387800000000  0.7727167400000000vasp-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     4 0.000 0.000 0.000