# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/efacfda0-0d35-4edd-b82a-1d464ecb6668/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 MgH6(NCl)2 / Imma (74) / materials id 697168](https://mdr.nims.go.jp/datasets/ee5f85d5-682a-4c57-a603-1550c5afd636)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 N Cl   1.0     8.0474866299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4513743600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0363687899999992 Mg H N Cl   4  24   8   8Direct   0.5000000000000000  0.2500000000000000  0.9939720900000000   0.0000000000000000  0.2500000000000000  0.5060279100000000   0.0000000000000000  0.7500000000000000  0.4939720900000000   0.5000000000000000  0.7500000000000000  0.0060279100000000   0.1752464700000000  0.2500000000000000  0.0943535400000000   0.6752464700000000  0.2500000000000000  0.4056464600000000   0.3247535300000000  0.2500000000000000  0.4056464600000000   0.8247535300000000  0.2500000000000000  0.0943535400000000   0.1885653200000000  0.3592493800000000  0.9163110300000000   0.6885653199999999  0.1407506200000000  0.5836889700000000   0.1885653200000000  0.8592493800000001  0.0836889700000000   0.1885653200000000  0.1407506200000000  0.9163110300000000   0.3114346800000000  0.1407506200000000  0.5836889700000000   0.8114346800000000  0.3592493800000000  0.9163110300000000   0.3114346800000000  0.6407506199999999  0.4163110300000000   0.3114346800000000  0.3592493800000000  0.5836889700000000   0.6752464700000000  0.7500000000000000  0.5943535400000000   0.1752464700000000  0.7500000000000000  0.9056464600000000   0.8247535300000000  0.7500000000000000  0.9056464600000000   0.3247535300000000  0.7500000000000000  0.5943535400000000   0.6885653199999999  0.8592493800000001  0.4163110300000000   0.1885653200000000  0.6407506199999999  0.0836889700000000   0.6885653199999999  0.3592493800000000  0.5836889700000000   0.6885653199999999  0.6407506199999999  0.4163110300000000   0.8114346800000000  0.6407506199999999  0.0836889700000000   0.3114346800000000  0.8592493800000001  0.4163110300000000   0.8114346800000000  0.1407506200000000  0.9163110300000000   0.8114346800000000  0.8592493800000001  0.0836889700000000   0.2342612800000000  0.2500000000000000  0.9806468300000000   0.7342612800000000  0.2500000000000000  0.5193531700000000   0.2657387200000000  0.2500000000000000  0.5193531700000000   0.7657387200000000  0.2500000000000000  0.9806468300000000   0.7342612800000000  0.7500000000000000  0.4806468300000000   0.2342612800000000  0.7500000000000000  0.0193531700000000   0.7657387200000000  0.7500000000000000  0.0193531700000000   0.2657387200000000  0.7500000000000000  0.4806468300000000   0.5000000000000000  0.9901201700000000  0.7822744000000000   0.0000000000000000  0.5098798300000000  0.7177256000000001   0.5000000000000000  0.4901201700000000  0.2177256000000000   0.0000000000000000  0.0098798300000000  0.2822744000000000   0.0000000000000000  0.4901201700000000  0.2822744000000000   0.5000000000000000  0.0098798300000000  0.2177256000000000   0.0000000000000000  0.9901201700000000  0.7177256000000001   0.5000000000000000  0.5098798300000000  0.7822744000000000vasp-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     3     2 0.000 0.000 0.000