# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/938b5b9c-8092-42ca-912b-02bd4fa38035/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 Rb2SnBr6 / Fm-3m (225) / materials id 569028](https://mdr.nims.go.jp/datasets/402f1a2f-7eba-446c-927c-f08dd22954b3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 313.407900     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 Rb Sn Br   1.0    10.6342919100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6342919100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6342919100000000 Rb Sn Br   8   4  24Direct   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2461188500000000  0.0000000000000000   0.5000000000000000  0.2538811500000000  0.0000000000000000   0.2461188500000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2538811500000000   0.7538811500000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7461188500000000   0.0000000000000000  0.7461188500000000  0.5000000000000000   0.5000000000000000  0.7538811500000000  0.5000000000000000   0.2461188500000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7538811500000000   0.7538811500000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2461188500000000   0.5000000000000000  0.2461188500000000  0.5000000000000000   0.0000000000000000  0.2538811500000000  0.5000000000000000   0.7461188500000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7538811500000000   0.2538811500000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2461188500000000   0.5000000000000000  0.7461188500000000  0.0000000000000000   0.0000000000000000  0.7538811500000000  0.0000000000000000   0.7461188500000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2538811500000000   0.2538811500000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7461188500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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