# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/868ff78d-4c1a-4e1a-9247-8bff277bbc47/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 Cs3Mg2Cl7 / I4/mmm (139) / materials id 568137](https://mdr.nims.go.jp/datasets/27082378-4079-4e55-82e8-2f7bb2cb6cdc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 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>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  56</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 Cl   1.0     5.0461627099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.0461627099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   26.7541995899999989 Cs Mg Cl   6   4  14Direct   0.0000000000000000  0.0000000000000000  0.8170871300000000   0.5000000000000000  0.5000000000000000  0.6829128700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.3170871300000000   0.0000000000000000  0.0000000000000000  0.1829128700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5949425400000000   0.5000000000000000  0.5000000000000000  0.9050574600000000   0.5000000000000000  0.5000000000000000  0.0949425400000000   0.0000000000000000  0.0000000000000000  0.4050574600000000   0.5000000000000000  0.0000000000000000  0.5931416500000000   0.0000000000000000  0.0000000000000000  0.6872550200000000   0.0000000000000000  0.5000000000000000  0.5931416500000000   0.5000000000000000  0.0000000000000000  0.9068583500000000   0.5000000000000000  0.5000000000000000  0.8127449800000000   0.0000000000000000  0.5000000000000000  0.9068583500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0931416500000000   0.5000000000000000  0.5000000000000000  0.1872550200000000   0.5000000000000000  0.0000000000000000  0.0931416500000000   0.0000000000000000  0.5000000000000000  0.4068583500000000   0.0000000000000000  0.0000000000000000  0.3127449800000000   0.5000000000000000  0.0000000000000000  0.4068583500000000   0.5000000000000000  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     4     4     1 0.000 0.000 0.000