# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c39f5f9-0971-40c8-bd1d-793d8619e462/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 Ca4Mg4Fe3H22 / P-43m (215) / materials id 644264](https://mdr.nims.go.jp/datasets/09d2aa29-fec7-41b1-972d-f79a5e5cb699)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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>   3</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>    <rc><c>  22</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 Ca Mg Fe H   1.0     6.5868027299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5868027299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5868027299999996 Ca Mg Fe H   4   4   3  22Direct   0.2910194700000000  0.2910194700000000  0.7089805300000001   0.2910194700000000  0.7089805300000001  0.2910194700000000   0.7089805300000001  0.2910194700000000  0.2910194700000000   0.7089805300000001  0.7089805300000001  0.7089805300000001   0.7863993100000000  0.7863993100000000  0.2136006900000000   0.7863993100000000  0.2136006900000000  0.7863993100000000   0.2136006900000000  0.7863993100000000  0.7863993100000000   0.2136006900000000  0.2136006900000000  0.2136006900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2381928800000000   0.5000000000000000  0.7618071200000001  0.0000000000000000   0.7618071200000001  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7618071200000001  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2381928800000000   0.7618071200000001  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7618071200000001   0.5000000000000000  0.2381928800000000  0.0000000000000000   0.0000000000000000  0.2381928800000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7618071200000001   0.2381928800000000  0.0000000000000000  0.5000000000000000   0.2381928800000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2625862900000000   0.0000000000000000  0.7374137100000000  0.0000000000000000   0.7374137100000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7374137100000000   0.0000000000000000  0.2625862900000000  0.0000000000000000   0.2625862900000000  0.0000000000000000  0.0000000000000000   0.6243253600000001  0.6243253600000001  0.3756746400000000   0.6243253600000001  0.3756746400000000  0.6243253600000001   0.3756746400000000  0.6243253600000001  0.6243253600000001   0.3756746400000000  0.3756746400000000  0.3756746400000000vasp-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