# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/15ed7547-b0da-44a4-9fdb-38f858123705/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 Cs2SnBr6 / Fm-3m (225) / materials id 641923](https://mdr.nims.go.jp/datasets/148e71f0-4fb4-400e-a4e8-9d7051b19568)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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 Cs Sn Br   1.0    10.7910514099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7910514099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7910514099999997 Cs Sn Br   8   4  24Direct   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  0.0000000000000000   0.5000000000000000  0.7430950100000000  0.0000000000000000   0.5000000000000000  0.2569049900000000  0.0000000000000000   0.7569049900000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7430950100000000   0.2430950100000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2569049900000000   0.5000000000000000  0.2430950100000000  0.5000000000000000   0.5000000000000000  0.7569049900000000  0.5000000000000000   0.7569049900000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2430950100000000   0.2430950100000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7569049900000000   0.0000000000000000  0.7430950100000000  0.5000000000000000   0.0000000000000000  0.2569049900000000  0.5000000000000000   0.2569049900000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2430950100000000   0.7430950100000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7569049900000000   0.0000000000000000  0.2430950100000000  0.0000000000000000   0.0000000000000000  0.7569049900000000  0.0000000000000000   0.2569049900000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7430950100000000   0.7430950100000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2569049900000000vasp-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