# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/167bc540-7d24-40d9-8fb2-0799af578308/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 Ca4Mg3H14 / P-62m (189) / materials id 643070](https://mdr.nims.go.jp/datasets/bd7e792c-9304-4d5f-86bc-2b20e4b4e555)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  56</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 Ca Mg H   1.0     6.1576429700000004    0.0000000000000000    0.0000000000000000    -3.0788214900000002    5.3326752400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7983741699999998 Ca Mg H   4   3  14Direct   0.0000000000000000  0.0000000000000000  0.2678867300000000   0.0000000000000000  0.0000000000000000  0.7321132699999999   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.5645703000000000  0.5645703000000000  0.0000000000000000   0.0000000000000000  0.4354297000000000  0.0000000000000000   0.4354297000000000  0.0000000000000000  0.0000000000000000   0.6141077600000000  0.6141077600000000  0.2797757100000000   0.0000000000000000  0.3858922400000000  0.2797757100000000   0.3858922400000000  0.0000000000000000  0.2797757100000000   0.6141077600000000  0.6141077600000000  0.7202242900000000   0.0000000000000000  0.3858922400000000  0.7202242900000000   0.3858922400000000  0.0000000000000000  0.7202242900000000   0.2635207000000000  0.2635207000000000  0.5000000000000000   0.0000000000000000  0.7364793000000001  0.5000000000000000   0.7364793000000001  0.0000000000000000  0.5000000000000000   0.2281467100000000  0.2281467100000000  0.0000000000000000   0.0000000000000000  0.7718532900000000  0.0000000000000000   0.7718532900000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000vasp-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     4     4     3 0.000 0.000 0.000