# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/708d380a-ae1b-4eba-99a8-a404793c07d3/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 Rb2SnCl6 / Fm-3m (225) / materials id 23059](https://mdr.nims.go.jp/datasets/b0171ffb-15f3-4aad-a3dc-6f58bcc4ebf1)

## 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>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 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 Rb Sn   1.0    10.1099153899999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1099153899999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1099153899999994 Cl Rb Sn  24   8   4Direct   0.5000000000000000  0.0000000000000000  0.7418893300000000   0.7581106700000000  0.0000000000000000  0.0000000000000000   0.2418893300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2581106700000000   0.5000000000000000  0.2581106700000000  0.0000000000000000   0.5000000000000000  0.7418893300000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2418893300000000   0.7581106700000000  0.5000000000000000  0.5000000000000000   0.2418893300000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7581106700000000   0.5000000000000000  0.7581106700000000  0.5000000000000000   0.5000000000000000  0.2418893300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2418893300000000   0.2581106700000000  0.0000000000000000  0.5000000000000000   0.7418893300000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7581106700000000   0.0000000000000000  0.2581106700000000  0.5000000000000000   0.0000000000000000  0.7418893300000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7418893300000000   0.2581106700000000  0.5000000000000000  0.0000000000000000   0.7418893300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2581106700000000   0.0000000000000000  0.7581106700000000  0.0000000000000000   0.0000000000000000  0.2418893300000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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