# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d313bde5-cb64-42a9-bf73-b28a86d97a2f/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 Ba6Mg7H26 / Immm (71) / materials id 697671](https://mdr.nims.go.jp/datasets/b6d86472-6652-48e9-a984-40eeccf0a012)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  14</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  52</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 Ba Mg H   1.0     5.7401117199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7839507300000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.7438143600000000 Ba Mg H  12  14  52Direct   0.5000000000000000  0.7587596300000000  0.8524099199999999   0.5000000000000000  0.2412403700000000  0.1475900800000000   0.5000000000000000  0.7587596300000000  0.1475900800000000   0.5000000000000000  0.2412403700000000  0.8524099199999999   0.0000000000000000  0.5000000000000000  0.8568444200000001   0.0000000000000000  0.5000000000000000  0.1431555800000000   0.0000000000000000  0.2587596300000000  0.3524099200000000   0.0000000000000000  0.7412403700000000  0.6475900800000001   0.0000000000000000  0.2587596300000000  0.6475900800000001   0.0000000000000000  0.7412403700000000  0.3524099200000000   0.5000000000000000  0.0000000000000000  0.3568444200000000   0.5000000000000000  0.0000000000000000  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0.2733971100000000  0.8704283600000000   0.0000000000000000  0.7266028900000000  0.1295716400000000   0.0000000000000000  0.5000000000000000  0.5924446000000000   0.0000000000000000  0.5000000000000000  0.4075554000000000   0.5000000000000000  0.5000000000000000  0.5865256999999999   0.5000000000000000  0.5000000000000000  0.4134743000000000   0.5000000000000000  0.5000000000000000  0.8692405500000000   0.5000000000000000  0.5000000000000000  0.1307594500000000   0.7662807100000000  0.1132294500000000  0.2465561400000000   0.7662807100000000  0.8867705500000000  0.7534438600000000   0.2337192900000000  0.1132294500000000  0.7534438600000000   0.2337192900000000  0.8867705500000000  0.2465561400000000   0.2337192900000000  0.8867705500000000  0.7534438600000000   0.2337192900000000  0.1132294500000000  0.2465561400000000   0.7662807100000000  0.8867705500000000  0.2465561400000000   0.7662807100000000  0.1132294500000000  0.7534438600000000   0.2520156600000000  0.8847642800000000  0.5000000000000000   0.2520156600000000  0.1152357200000000  0.5000000000000000   0.7479843400000000  0.8847642800000000  0.5000000000000000   0.7479843400000000  0.1152357200000000  0.5000000000000000   0.2278625000000000  0.6632013100000000  0.5000000000000000   0.2278625000000000  0.3367986900000000  0.5000000000000000   0.7721375000000000  0.6632013100000000  0.5000000000000000   0.7721375000000000  0.3367986900000000  0.5000000000000000   0.5000000000000000  0.7733971100000000  0.6295716400000000   0.5000000000000000  0.2266028900000000  0.3704283600000000   0.5000000000000000  0.7733971100000000  0.3704283600000000   0.5000000000000000  0.2266028900000000  0.6295716400000000   0.5000000000000000  0.0000000000000000  0.0924446000000000   0.5000000000000000  0.0000000000000000  0.9075554000000000   0.0000000000000000  0.0000000000000000  0.0865257000000000   0.0000000000000000  0.0000000000000000  0.9134743000000000   0.0000000000000000  0.0000000000000000  0.3692405500000000   0.0000000000000000  0.0000000000000000  0.6307594500000000vasp-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     1 0.000 0.000 0.000