# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b8912678-f3c3-4abd-b9ca-d58e19331578/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 CsMgH3 / Pmmn (59) / materials id 571020](https://mdr.nims.go.jp/datasets/4f8fe704-378a-4dda-a9fa-aaf2d6fbefdc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  72</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 Cs Mg H   1.0     6.0381758200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8452295500000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3804456100000007 Cs Mg H   6   6  18Direct   0.5000000000000000  0.2782918100000000  0.6626415600000000   0.5000000000000000  0.5000000000000000  0.1757505500000000   0.0000000000000000  0.7782918100000000  0.3373584400000000   0.0000000000000000  0.0000000000000000  0.8242494499999999   0.0000000000000000  0.2217081900000000  0.3373584400000000   0.5000000000000000  0.7217081900000000  0.6626415600000000   0.5000000000000000  0.1404093200000000  0.0734286600000000   0.5000000000000000  0.0000000000000000  0.3702899100000000   0.0000000000000000  0.6404093200000001  0.9265713400000000   0.5000000000000000  0.8595906799999999  0.0734286600000000   0.0000000000000000  0.5000000000000000  0.6297100900000000   0.0000000000000000  0.3595906800000000  0.9265713400000000   0.7943051700000000  0.5000000000000000  0.8312340200000000   0.7056948300000000  0.0000000000000000  0.1687659800000000   0.7402250100000001  0.0000000000000000  0.5103997100000000   0.2402250100000000  0.5000000000000000  0.4896002900000000   0.7597749900000000  0.5000000000000000  0.4896002900000000   0.2597749900000000  0.0000000000000000  0.5103997100000000   0.5000000000000000  0.0000000000000000  0.9020016600000000   0.0000000000000000  0.7001693600000001  0.7027029700000000   0.0000000000000000  0.5000000000000000  0.0979983400000000   0.5000000000000000  0.2001693600000000  0.2972970300000000   0.0000000000000000  0.2998306400000000  0.7027029700000000   0.2943051700000000  0.0000000000000000  0.1687659800000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.7998306400000000  0.2972970300000000   0.2056948300000000  0.5000000000000000  0.8312340200000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  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     3     2     2 0.000 0.000 0.000