# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/461b67c7-aef6-4eef-affc-7ec52a53bf9b/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 Cs2MgH4 / Pnma (62) / materials id 644236](https://mdr.nims.go.jp/datasets/4513610f-b8b6-429a-ad17-dd5b2e1a5bbd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>  64</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     8.4829986700000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4197200399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3264750200000002 Cs Mg H   8   4  16Direct   0.1548197400000000  0.7500000000000000  0.9087313400000000   0.6548197400000000  0.7500000000000000  0.5912686600000000   0.8451802600000000  0.2500000000000000  0.0912686600000000   0.3451802600000000  0.2500000000000000  0.4087313400000000   0.4859329800000000  0.7500000000000000  0.1928796200000000   0.9859329800000000  0.7500000000000000  0.3071203800000000   0.5140670199999999  0.2500000000000000  0.8071203800000000   0.0140670200000000  0.2500000000000000  0.6928796200000000   0.7331816200000000  0.7500000000000000  0.9187263100000000   0.2331816200000000  0.7500000000000000  0.5812736900000000   0.2668183800000000  0.2500000000000000  0.0812736900000000   0.7668183800000000  0.2500000000000000  0.4187263100000000   0.5151724200000001  0.7500000000000000  0.9077549000000000   0.0151724200000000  0.7500000000000000  0.5922451000000000   0.4848275800000000  0.2500000000000000  0.0922451000000000   0.9848275800000000  0.2500000000000000  0.4077549000000000   0.8096561300000000  0.7500000000000000  0.0726915200000000   0.3096561300000000  0.7500000000000000  0.4273084800000000   0.1903438700000000  0.2500000000000000  0.9273084800000000   0.6903438700000000  0.2500000000000000  0.5726915200000000   0.8153152299999999  0.5136994699999999  0.8484016700000000   0.3153152300000000  0.9863005300000000  0.6515983300000000   0.1846847700000000  0.0136994700000000  0.1515983300000000   0.6846847700000001  0.4863005300000000  0.3484016700000000   0.1846847700000000  0.4863005300000000  0.1515983300000000   0.6846847700000001  0.0136994700000000  0.3484016700000000   0.8153152299999999  0.9863005300000000  0.8484016700000000   0.3153152300000000  0.5136994699999999  0.6515983300000000vasp-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     3     2 0.000 0.000 0.000