# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ef9c089-496f-4b60-bb93-2a1f7ed29183/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 BaMg2FeH8 / P-3m1 (164) / materials id 643264](https://mdr.nims.go.jp/datasets/f8d219a6-8ffe-48be-8b89-00eedd9ab4e6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     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>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>    <rc><c>  64</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 Fe H   1.0     4.5039975300000004    0.0000000000000000    0.0000000000000000    -2.2519987600000002    3.9005762800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8747236300000001 Ba Mg Fe H   1   2   1   8Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.1129720800000000   0.3333333300000000  0.6666666700000000  0.8870279200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8404886600000000  0.6809773100000001  0.8623478000000000   0.3190226900000000  0.1595113400000000  0.8623478000000000   0.8404886600000000  0.1595113400000000  0.8623478000000000   0.1595113400000000  0.3190226900000000  0.1376522000000000   0.6809773100000001  0.8404886600000000  0.1376522000000000   0.1595113400000000  0.8404886600000000  0.1376522000000000   0.6666666700000000  0.3333333300000000  0.3928649900000000   0.3333333300000000  0.6666666700000000  0.6071350099999999vasp-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     5     5     3 0.000 0.000 0.000