# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f7e5b04f-9ed0-4738-97e5-c4325f642a16/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 Ca19(Mg4H27)2 / Im-3 (204) / materials id 734733](https://mdr.nims.go.jp/datasets/1c5bc0b8-5ca0-4af0-b55d-68af58d9af47)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  38</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c> 108</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 H   1.0    12.0151947200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0151947200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0151947200000002 Ca Mg H  38  16 108Direct   0.6537828299999999  0.0000000000000000  0.3122870500000000   0.8462171700000000  0.5000000000000000  0.1877129500000000   0.3462171700000000  0.0000000000000000  0.3122870500000000   0.1537828300000000  0.5000000000000000  0.1877129500000000   0.3122870500000000  0.6537828299999999  0.0000000000000000   0.1877129500000000  0.8462171700000000  0.5000000000000000   0.3122870500000000  0.3462171700000000  0.0000000000000000   0.1877129500000000  0.1537828300000000  0.5000000000000000   0.0000000000000000  0.3122870500000000  0.6537828299999999   0.5000000000000000  0.1877129500000000  0.8462171700000000   0.0000000000000000  0.3122870500000000  0.3462171700000000   0.5000000000000000  0.1877129500000000  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0.6152273300000000   0.5000000000000000  0.0000000000000000  0.8847726700000000   0.6152273300000000  0.0000000000000000  0.5000000000000000   0.8847726700000000  0.5000000000000000  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     2     2     2 0.000 0.000 0.000