# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/097e9aba-66e1-4fd3-83a9-bad451615d1b/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 Cs3MgH5 / I4/mcm (140) / materials id 643895](https://mdr.nims.go.jp/datasets/29429043-ab98-47c1-939b-d130285c31ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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>  80</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 Cs Mg H   1.0     8.1477368600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1477368600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5891158599999997 Cs Mg H  12   4  20Direct   0.3226773200000000  0.1773226800000000  0.5000000000000000   0.1773226800000000  0.3226773200000000  0.0000000000000000   0.3226773200000000  0.8226773199999999  0.0000000000000000   0.6773226800000001  0.1773226800000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.8226773199999999  0.6773226800000001  0.0000000000000000   0.6773226800000001  0.8226773199999999  0.5000000000000000   0.8226773199999999  0.3226773200000000  0.5000000000000000   0.1773226800000000  0.6773226800000001  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.8714781400000000  0.6285218600000000  0.3392971000000000   0.1285218600000000  0.3714781400000000  0.3392971000000000   0.3714781400000000  0.8714781400000000  0.3392971000000000   0.6285218600000000  0.1285218600000000  0.3392971000000000   0.6285218600000000  0.8714781400000000  0.1607029000000000   0.3714781400000000  0.1285218600000000  0.1607029000000000   0.1285218600000000  0.6285218600000000  0.1607029000000000   0.8714781400000000  0.3714781400000000  0.1607029000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3714781400000000  0.1285218600000000  0.8392971000000000   0.6285218600000000  0.8714781400000000  0.8392971000000000   0.8714781400000000  0.3714781400000000  0.8392971000000000   0.1285218600000000  0.6285218600000000  0.8392971000000000   0.1285218600000000  0.3714781400000000  0.6607029000000000   0.8714781400000000  0.6285218600000000  0.6607029000000000   0.6285218600000000  0.1285218600000000  0.6607029000000000   0.3714781400000000  0.8714781400000000  0.6607029000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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