# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b5fa4624-4d0e-4589-990e-bb9944241a95/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 / R-3m (166) / materials id 23751](https://mdr.nims.go.jp/datasets/378013a6-9116-477e-b82f-203246e194b1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  27</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   9</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   9</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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 H Mg Cs   1.0     6.1332391299999998    0.0000000000000000    0.0000000000000000    -3.0666195699999999    5.3115408999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.0859348000000004 H Mg Cs  27   9   9Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5271046500000001  0.4728953500000000  0.7740321900000000   0.9457907100000000  0.4728953500000000  0.7740321900000000   0.5271046500000001  0.0542092900000000  0.7740321900000000   0.8062286900000000  0.6124573700000000  0.8926344800000000   0.3875426300000000  0.1937713100000000  0.8926344800000000   0.8062286900000000  0.1937713100000000  0.8926344800000000   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.1937713100000000  0.8062286900000000  0.1073655200000000   0.6124573700000000  0.8062286900000000  0.1073655200000000   0.1937713100000000  0.3875426300000000  0.1073655200000000   0.4728953500000000  0.9457907100000000  0.2259678100000000   0.0542092900000000  0.5271046500000001  0.2259678100000000   0.4728953500000000  0.5271046500000001  0.2259678100000000   0.8333333300000000  0.1666666700000000  0.6666666700000000   0.3333333300000000  0.1666666700000000  0.6666666700000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.8604379799999999  0.1395620200000000  0.4406988600000000   0.2791240400000000  0.1395620200000000  0.4406988600000000   0.8604379799999999  0.7208759600000000  0.4406988600000000   0.1395620200000000  0.2791240400000000  0.5593011400000000   0.7208759600000000  0.8604379799999999  0.5593011400000000   0.1395620200000000  0.8604379799999999  0.5593011400000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.9547178200000001   0.6666666700000000  0.3333333300000000  0.7119488400000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.2880511600000000   0.3333333300000000  0.6666666700000000  0.0452821800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.6213844900000001   0.0000000000000000  0.0000000000000000  0.3786155100000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.7860443100000000   0.3333333300000000  0.6666666700000000  0.8806223500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.1193776500000000   0.0000000000000000  0.0000000000000000  0.2139556900000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.4527109800000000   0.6666666700000000  0.3333333300000000  0.5472890200000000vasp-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     1 0.000 0.000 0.000