# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/688df59b-a1f1-4978-b79a-4b21ed79f05c/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 Cs2BrCl6F / Fm-3m (225) / materials id 989543](https://mdr.nims.go.jp/datasets/729cd0d6-2a95-4c51-ac3d-ac7296774fc6)

## 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>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>    <rc><c>   4</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Br Cl F   1.0    10.1692046000000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1692046000000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1692046000000005 Cs Br Cl F   8   4  24   4Direct   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   0.7605778200000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7394221800000000   0.5000000000000000  0.0000000000000000  0.2605778200000000   0.0000000000000000  0.2394221800000000  0.0000000000000000   0.5000000000000000  0.2605778200000000  0.0000000000000000   0.2394221800000000  0.0000000000000000  0.0000000000000000   0.7605778200000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2394221800000000   0.5000000000000000  0.5000000000000000  0.7605778200000000   0.0000000000000000  0.7394221800000000  0.5000000000000000   0.5000000000000000  0.7605778200000000  0.5000000000000000   0.2394221800000000  0.5000000000000000  0.5000000000000000   0.2605778200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2394221800000000   0.0000000000000000  0.0000000000000000  0.7605778200000000   0.5000000000000000  0.2394221800000000  0.5000000000000000   0.0000000000000000  0.2605778200000000  0.5000000000000000   0.7394221800000000  0.0000000000000000  0.5000000000000000   0.2605778200000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7394221800000000   0.0000000000000000  0.5000000000000000  0.2605778200000000   0.5000000000000000  0.7394221800000000  0.0000000000000000   0.0000000000000000  0.7605778200000000  0.0000000000000000   0.7394221800000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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