# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e709ef5d-6f39-42dc-947d-fccabbd29f31/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 Rb2ZrCl6 / Fm-3m (225) / materials id 27831](https://mdr.nims.go.jp/datasets/7433ff42-a56a-4a61-bc21-fd683615461c)

## 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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 Zr   1.0    10.1197708100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1197708100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1197708100000003 Cl Rb Zr  24   8   4Direct   0.2429265400000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2429265400000000  0.5000000000000000   0.5000000000000000  0.2570734600000000  0.0000000000000000   0.7570734600000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7429265400000000   0.5000000000000000  0.0000000000000000  0.2570734600000000   0.2429265400000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7429265400000000  0.0000000000000000   0.5000000000000000  0.7570734600000000  0.5000000000000000   0.7570734600000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2429265400000000   0.5000000000000000  0.5000000000000000  0.7570734600000000   0.7429265400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2429265400000000  0.0000000000000000   0.0000000000000000  0.2570734600000000  0.5000000000000000   0.2570734600000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2429265400000000   0.0000000000000000  0.0000000000000000  0.7570734600000000   0.7429265400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7429265400000000  0.5000000000000000   0.0000000000000000  0.7570734600000000  0.0000000000000000   0.2570734600000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7429265400000000   0.0000000000000000  0.5000000000000000  0.2570734600000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   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