# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8ad6b79e-a27c-48fd-9616-bbcc79fecf26/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 Rb2PtCl6 / Fm-3m (225) / materials id 23350](https://mdr.nims.go.jp/datasets/4072b0a4-a7e6-4b97-87b4-dc2c38a34d83)

## 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>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </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 Rb Pt   1.0     9.9147449800000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9147449800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9147449800000000 Cl Rb Pt  24   8   4Direct   0.5000000000000000  0.2660741600000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2660741600000000   0.5000000000000000  0.0000000000000000  0.7339258399999999   0.5000000000000000  0.7339258399999999  0.0000000000000000   0.2339258400000000  0.0000000000000000  0.0000000000000000   0.7660741600000001  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7660741600000001  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7660741600000001   0.5000000000000000  0.5000000000000000  0.2339258400000000   0.5000000000000000  0.2339258400000000  0.5000000000000000   0.2339258400000000  0.5000000000000000  0.5000000000000000   0.7660741600000001  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2660741600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7660741600000001   0.0000000000000000  0.0000000000000000  0.2339258400000000   0.0000000000000000  0.7339258399999999  0.5000000000000000   0.7339258399999999  0.0000000000000000  0.5000000000000000   0.2660741600000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7660741600000001  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2660741600000000   0.0000000000000000  0.5000000000000000  0.7339258399999999   0.0000000000000000  0.2339258400000000  0.0000000000000000   0.7339258399999999  0.5000000000000000  0.0000000000000000   0.2660741600000000  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  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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