# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c34f01d-56c6-4c6f-8ebf-c6e5c8c18608/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 Cs2TiCl6 / Fm-3m (225) / materials id 27828](https://mdr.nims.go.jp/datasets/8e8207da-cc23-42eb-a1e1-3e09bf13530d)

## 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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 Ti Cs   1.0    10.1856149200000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1856149200000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1856149200000008 Cl Ti Cs  24   4   8Direct   0.5000000000000000  0.0000000000000000  0.7298454200000000   0.7701545800000000  0.0000000000000000  0.0000000000000000   0.2298454200000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2701545800000000   0.5000000000000000  0.2701545800000000  0.0000000000000000   0.5000000000000000  0.7298454200000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2298454200000000   0.7701545800000000  0.5000000000000000  0.5000000000000000   0.2298454200000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7701545800000000   0.5000000000000000  0.7701545800000000  0.5000000000000000   0.5000000000000000  0.2298454200000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2298454200000000   0.2701545800000000  0.0000000000000000  0.5000000000000000   0.7298454200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7701545800000000   0.0000000000000000  0.2701545800000000  0.5000000000000000   0.0000000000000000  0.7298454200000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7298454200000000   0.2701545800000000  0.5000000000000000  0.0000000000000000   0.7298454200000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2701545800000000   0.0000000000000000  0.7701545800000000  0.0000000000000000   0.0000000000000000  0.2298454200000000  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   0.7500000000000000  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  0.7500000000000000vasp-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