# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f06e712-8e5e-4703-84fa-344cab390b26/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 Rb2PdCl6 / Fm-3m (225) / materials id 28145](https://mdr.nims.go.jp/datasets/228c1fb8-5adf-4e79-8ba2-3f5e66426f3c)

## 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>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </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 Pd   1.0     9.8581939399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8581939399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8581939399999996 Cl Rb Pd  24   8   4Direct   0.5000000000000000  0.0000000000000000  0.7346955600000000   0.7653044400000000  0.0000000000000000  0.0000000000000000   0.2346955600000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2653044400000000   0.5000000000000000  0.2653044400000000  0.0000000000000000   0.5000000000000000  0.7346955600000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2346955600000000   0.7653044400000000  0.5000000000000000  0.5000000000000000   0.2346955600000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7653044400000000   0.5000000000000000  0.7653044400000000  0.5000000000000000   0.5000000000000000  0.2346955600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2346955600000000   0.2653044400000000  0.0000000000000000  0.5000000000000000   0.7346955600000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7653044400000000   0.0000000000000000  0.2653044400000000  0.5000000000000000   0.0000000000000000  0.7346955600000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7346955600000000   0.2653044400000000  0.5000000000000000  0.0000000000000000   0.7346955600000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2653044400000000   0.0000000000000000  0.7653044400000000  0.0000000000000000   0.0000000000000000  0.2346955600000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   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