# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/33d6e81b-8d93-4683-ab61-8e451362fda5/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 Cs2TeCl6 / Fm-3m (225) / materials id 23465](https://mdr.nims.go.jp/datasets/efdb69af-773f-4c5e-af80-4f90f1f8dd90)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>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 = 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 Cl Te Cs   1.0    10.4372879699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4372879699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4372879699999999 Cl Te Cs  24   4   8Direct   0.0000000000000000  0.2438268900000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7438268900000000   0.0000000000000000  0.5000000000000000  0.2561731100000000   0.5000000000000000  0.2561731100000000  0.0000000000000000   0.7438268900000000  0.5000000000000000  0.0000000000000000   0.2561731100000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7438268900000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2438268900000000   0.0000000000000000  0.0000000000000000  0.7561731100000000   0.5000000000000000  0.7561731100000000  0.5000000000000000   0.7438268900000000  0.0000000000000000  0.5000000000000000   0.2561731100000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2438268900000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2438268900000000   0.5000000000000000  0.5000000000000000  0.7561731100000000   0.0000000000000000  0.2561731100000000  0.5000000000000000   0.2438268900000000  0.5000000000000000  0.5000000000000000   0.7561731100000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7438268900000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7438268900000000   0.5000000000000000  0.0000000000000000  0.2561731100000000   0.0000000000000000  0.7561731100000000  0.0000000000000000   0.2438268900000000  0.0000000000000000  0.0000000000000000   0.7561731100000000  0.0000000000000000  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 = 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