# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c84caae3-ca9a-4fe0-805c-dfa41504dc6b/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 Rb2TiCl6 / Fm-3m (225) / materials id 27827](https://mdr.nims.go.jp/datasets/6ffeed06-b4ae-4085-a3d2-706d54487164)

## 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>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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 Rb   1.0     9.9278329500000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9278329500000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9278329500000009 Cl Ti Rb  24   4   8Direct   0.5000000000000000  0.7355399300000001  0.0000000000000000   0.2355399300000000  0.0000000000000000  0.0000000000000000   0.7644600699999999  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2644600700000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2644600700000000   0.5000000000000000  0.0000000000000000  0.7355399300000001   0.5000000000000000  0.2355399300000000  0.5000000000000000   0.2355399300000000  0.5000000000000000  0.5000000000000000   0.7644600699999999  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7644600699999999  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7644600699999999   0.5000000000000000  0.5000000000000000  0.2355399300000000   0.0000000000000000  0.7355399300000001  0.5000000000000000   0.7355399300000001  0.0000000000000000  0.5000000000000000   0.2644600700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2644600700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7644600699999999   0.0000000000000000  0.0000000000000000  0.2355399300000000   0.0000000000000000  0.2355399300000000  0.0000000000000000   0.7355399300000001  0.5000000000000000  0.0000000000000000   0.2644600700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7644600699999999  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2644600700000000   0.0000000000000000  0.5000000000000000  0.7355399300000001   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