# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c474dbb7-a3c1-4d24-bdb7-e1d07d1d4f20/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 Cs2IBrCl6 / Fm-3m (225) / materials id 992141](https://mdr.nims.go.jp/datasets/e5d81cd4-b6ab-4bc4-b36d-11cd2916ebca)

## 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>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</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 = 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 Cs I Br Cl   1.0    11.1930546999999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1930546999999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1930546999999994 Cs I Br Cl   8   4   4  24Direct   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   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  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2727815400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7272184600000000   0.0000000000000000  0.5000000000000000  0.2727815400000000   0.0000000000000000  0.2272184600000000  0.0000000000000000   0.5000000000000000  0.2727815400000000  0.0000000000000000   0.7272184600000000  0.5000000000000000  0.0000000000000000   0.2727815400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2272184600000000   0.0000000000000000  0.0000000000000000  0.7727815400000000   0.0000000000000000  0.7272184600000000  0.5000000000000000   0.5000000000000000  0.7727815400000000  0.5000000000000000   0.7272184600000000  0.0000000000000000  0.5000000000000000   0.7727815400000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2272184600000000   0.5000000000000000  0.5000000000000000  0.7727815400000000   0.5000000000000000  0.2272184600000000  0.5000000000000000   0.0000000000000000  0.2727815400000000  0.5000000000000000   0.2272184600000000  0.5000000000000000  0.5000000000000000   0.7727815400000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7272184600000000   0.5000000000000000  0.0000000000000000  0.2727815400000000   0.5000000000000000  0.7272184600000000  0.0000000000000000   0.0000000000000000  0.7727815400000000  0.0000000000000000   0.2272184600000000  0.0000000000000000  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