# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bbb3a1c7-15fc-411a-91f9-4119cd5c6824/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 Rb2SeCl6 / Fm-3m (225) / materials id 27829](https://mdr.nims.go.jp/datasets/16749019-4e9c-4217-9e9b-1f83f071dfb7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Cl Se Rb   1.0    10.0067842099999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0067842099999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0067842099999993 Cl Se Rb  24   4   8Direct   0.5000000000000000  0.0000000000000000  0.7402823700000001   0.5000000000000000  0.7402823700000001  0.0000000000000000   0.5000000000000000  0.2597176300000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2597176300000000   0.7597176300000000  0.0000000000000000  0.0000000000000000   0.2402823700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2402823700000000   0.5000000000000000  0.2402823700000000  0.5000000000000000   0.5000000000000000  0.7597176300000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7597176300000000   0.7597176300000000  0.5000000000000000  0.5000000000000000   0.2402823700000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2402823700000000   0.0000000000000000  0.7402823700000001  0.5000000000000000   0.0000000000000000  0.2597176300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7597176300000000   0.2597176300000000  0.0000000000000000  0.5000000000000000   0.7402823700000001  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7402823700000001   0.0000000000000000  0.2402823700000000  0.0000000000000000   0.0000000000000000  0.7597176300000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2597176300000000   0.2597176300000000  0.5000000000000000  0.0000000000000000   0.7402823700000001  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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