# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/935bd3a9-f1b9-46a7-add9-0f8404f1ebe0/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 Cs2TeBr6 / Fm-3m (225) / materials id 23405](https://mdr.nims.go.jp/datasets/a5a6bc9c-14ca-4775-9ffa-fb90f0cb5d6c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 286.413400     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 Br Te Cs   1.0    10.8703112700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8703112700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8703112700000002 Br Te Cs  24   4   8Direct   0.2508577700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2508577700000000   0.5000000000000000  0.0000000000000000  0.7491422300000000   0.2491422300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2508577700000000  0.0000000000000000   0.0000000000000000  0.2491422300000000  0.0000000000000000   0.2508577700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7508577700000000   0.5000000000000000  0.5000000000000000  0.2491422300000000   0.2491422300000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7508577700000000  0.5000000000000000   0.0000000000000000  0.7491422300000000  0.5000000000000000   0.7508577700000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7508577700000000   0.0000000000000000  0.0000000000000000  0.2491422300000000   0.7491422300000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2508577700000000  0.5000000000000000   0.5000000000000000  0.2491422300000000  0.5000000000000000   0.7508577700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2508577700000000   0.0000000000000000  0.5000000000000000  0.7491422300000000   0.7491422300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7508577700000000  0.0000000000000000   0.5000000000000000  0.7491422300000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  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  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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