# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/23122de8-8c3f-43da-a364-500a7cd24c65/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 Cs2TeI6 / Fm-3m (225) / materials id 540957](https://mdr.nims.go.jp/datasets/41f051c0-3244-487a-9dc8-098469056377)

## 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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 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 Cs Te I   1.0    11.6017148599999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.6017148599999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6017148599999995 Cs Te I   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  0.0000000000000000  0.7527471500000000   0.5000000000000000  0.7527471500000000  0.0000000000000000   0.5000000000000000  0.2472528500000000  0.0000000000000000   0.2527471500000000  0.0000000000000000  0.0000000000000000   0.7472528500000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2472528500000000   0.5000000000000000  0.5000000000000000  0.2527471500000000   0.5000000000000000  0.2527471500000000  0.5000000000000000   0.5000000000000000  0.7472528500000000  0.5000000000000000   0.2527471500000000  0.5000000000000000  0.5000000000000000   0.7472528500000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7472528500000000   0.0000000000000000  0.0000000000000000  0.2527471500000000   0.0000000000000000  0.7527471500000000  0.5000000000000000   0.0000000000000000  0.2472528500000000  0.5000000000000000   0.7527471500000000  0.0000000000000000  0.5000000000000000   0.2472528500000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7472528500000000   0.0000000000000000  0.5000000000000000  0.7527471500000000   0.0000000000000000  0.2527471500000000  0.0000000000000000   0.0000000000000000  0.7472528500000000  0.0000000000000000   0.7527471500000000  0.5000000000000000  0.0000000000000000   0.2472528500000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2472528500000000vasp-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