# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1a49e327-defb-4408-bab4-275a4722b84a/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 Mg2NiH4 / C2/c (15) / materials id 697331](https://mdr.nims.go.jp/datasets/ef38bbac-b8e1-4e4e-88cb-3841f7c4d367)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>Ni</c><c>     58.69000000</c><c>     16.00000000</c><c>  PAW_PBE Ni_pv 06Sep2000               </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/POSCAR-unitcell Mg Ni H   1.0    14.0430194600000000    0.0000000000000000    0.0711175800000000     0.0000000000000000    6.3226425400000004    0.0000000000000000    -2.5144223000000001    0.0000000000000000    5.8675007700000004 Mg Ni H  16   8  32Direct   0.7374459600000001  0.5122131599999999  0.9203196900000000   0.7625540399999999  0.0122131600000000  0.5796803100000000   0.7625540399999999  0.9877868400000001  0.0796803100000000   0.7374459600000001  0.4877868400000000  0.4203196900000000   0.0000000000000000  0.9850996100000000  0.7500000000000000   0.0000000000000000  0.0149003900000000  0.2500000000000000   0.0000000000000000  0.4842304000000000  0.7500000000000000   0.0000000000000000  0.5157696000000001  0.2500000000000000   0.2374459600000000  0.0122131600000000  0.9203196900000000   0.2625540400000000  0.5122131599999999  0.5796803100000000   0.2625540400000000  0.4877868400000000  0.0796803100000000   0.2374459600000000  0.9877868400000001  0.4203196900000000   0.5000000000000000  0.4850996100000000  0.7500000000000000   0.5000000000000000  0.5149003900000000  0.2500000000000000   0.5000000000000000  0.9842303999999999  0.7500000000000000   0.5000000000000000  0.0157696000000000  0.2500000000000000   0.8811929900000000  0.7689411300000000  0.9177960600000000   0.6188070100000000  0.2689411300000000  0.5822039400000000   0.6188070100000000  0.7310588700000000  0.0822039400000000   0.8811929900000000  0.2310588700000000  0.4177960600000000   0.3811929900000000  0.2689411300000000  0.9177960600000000   0.1188070100000000  0.7689411300000000  0.5822039400000000   0.1188070100000000  0.2310588700000000  0.0822039400000000   0.3811929900000000  0.7310588700000000  0.4177960600000000   0.7928622000000000  0.6919142200000000  0.6956563300000000   0.7071377999999999  0.1919142200000000  0.8043436700000000   0.7071377999999999  0.8080857800000000  0.3043436700000000   0.7928622000000000  0.3080857800000000  0.1956563300000000   0.8621308500000000  0.6914364100000000  0.1281305800000000   0.6378691500000000  0.1914364100000000  0.3718694200000000   0.6378691500000000  0.8085635900000000  0.8718694200000000   0.8621308500000000  0.3085635900000000  0.6281305800000000   0.9949820900000000  0.7183146100000000  0.9612188000000000   0.5050179100000001  0.2183146100000000  0.5387812000000001   0.5050179100000001  0.7816853900000000  0.0387812000000000   0.9949820900000000  0.2816853900000000  0.4612188000000000   0.8753806800000000  0.0128602900000000  0.9197669700000000   0.6246193200000000  0.5128602900000000  0.5802330300000000   0.6246193200000000  0.4871397100000000  0.0802330300000000   0.8753806800000000  0.9871397100000000  0.4197669700000000   0.2928622000000000  0.1919142200000000  0.6956563300000000   0.2071378000000000  0.6919142200000000  0.8043436700000000   0.2071378000000000  0.3080857800000000  0.3043436700000000   0.2928622000000000  0.8080857800000000  0.1956563300000000   0.3621308500000000  0.1914364100000000  0.1281305800000000   0.1378691500000000  0.6914364100000000  0.3718694200000000   0.1378691500000000  0.3085635900000000  0.8718694200000000   0.3621308500000000  0.8085635900000000  0.6281305800000000   0.4949820900000000  0.2183146100000000  0.9612188000000000   0.0050179100000000  0.7183146100000000  0.5387812000000001   0.0050179100000000  0.2816853900000000  0.0387812000000000   0.4949820900000000  0.7816853900000000  0.4612188000000000   0.3753806800000000  0.5128602900000000  0.9197669700000000   0.1246193200000000  0.0128602900000000  0.5802330300000000   0.1246193200000000  0.9871397100000000  0.0802330300000000   0.3753806800000000  0.4871397100000000  0.4197669700000000vasp-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     3 0.000 0.000 0.000