# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e29752aa-2743-4fd7-937b-1eabb833d513/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 SrMgNiH4 / P2_13 (198) / materials id 643293](https://mdr.nims.go.jp/datasets/f17e7940-f95d-4284-be29-81475e503f56)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   4</c><c>Ni</c><c>     58.69000000</c><c>     16.00000000</c><c>  PAW_PBE Ni_pv 06Sep2000               </c></rc>    <rc><c>  16</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 Sr Mg Ni H   1.0     6.8143009599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8143009599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8143009599999997 Sr Mg Ni H   4   4   4  16Direct   0.5870099900000000  0.9129900100000000  0.0870099900000000   0.0870099900000000  0.5870099900000000  0.9129900100000000   0.9129900100000000  0.0870099900000000  0.5870099900000000   0.4129900100000000  0.4129900100000000  0.4129900100000000   0.9040786400000000  0.5959213600000000  0.4040786400000000   0.4040786400000000  0.9040786400000000  0.5959213600000000   0.5959213600000000  0.4040786400000000  0.9040786400000000   0.0959213600000000  0.0959213600000000  0.0959213600000000   0.3095880600000000  0.1904119400000000  0.8095880600000001   0.8095880600000001  0.3095880600000000  0.1904119400000000   0.1904119400000000  0.8095880600000001  0.3095880600000000   0.6904119399999999  0.6904119399999999  0.6904119399999999   0.1748281800000000  0.3251718200000000  0.6748281800000000   0.6748281800000000  0.1748281800000000  0.3251718200000000   0.3251718200000000  0.6748281800000000  0.1748281800000000   0.8251718200000000  0.8251718200000000  0.8251718200000000   0.4815426300000000  0.6700584800000000  0.7911459500000000   0.8299415200000000  0.2088540500000000  0.9815426300000000   0.2911459500000000  0.0184573700000000  0.3299415200000000   0.9815426300000000  0.8299415200000000  0.2088540500000000   0.3299415200000000  0.2911459500000000  0.0184573700000000   0.7911459500000000  0.4815426300000000  0.6700584800000000   0.0184573700000000  0.3299415200000000  0.2911459500000000   0.6700584800000000  0.7911459500000000  0.4815426300000000   0.2088540500000000  0.9815426300000000  0.8299415200000000   0.5184573699999999  0.1700584800000000  0.7088540500000000   0.1700584800000000  0.7088540500000000  0.5184573699999999   0.7088540500000000  0.5184573699999999  0.1700584800000000vasp-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     3     3 0.000 0.000 0.000