# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e9cf6237-9dd5-49ed-b7ea-5ceb7720bfa8/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 Rb2NaSbCl6 / Fm-3m (225) / materials id 989545](https://mdr.nims.go.jp/datasets/c730eb5d-132a-4585-855d-cca18aefdb31)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Rb Na Sb Cl   1.0    10.6375587700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6375587700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6375587700000001 Rb Na Sb Cl   8   4   4  24Direct   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7534418200000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2465581800000000   0.5000000000000000  0.5000000000000000  0.7534418200000000   0.0000000000000000  0.7465581800000001  0.5000000000000000   0.5000000000000000  0.7534418200000000  0.5000000000000000   0.2465581800000000  0.5000000000000000  0.5000000000000000   0.7534418200000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7465581800000001   0.5000000000000000  0.0000000000000000  0.2534418200000000   0.0000000000000000  0.2465581800000000  0.0000000000000000   0.5000000000000000  0.2534418200000000  0.0000000000000000   0.2465581800000000  0.0000000000000000  0.0000000000000000   0.2534418200000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7465581800000001   0.0000000000000000  0.5000000000000000  0.2534418200000000   0.5000000000000000  0.7465581800000001  0.0000000000000000   0.0000000000000000  0.7534418200000000  0.0000000000000000   0.7465581800000001  0.5000000000000000  0.0000000000000000   0.2534418200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2465581800000000   0.0000000000000000  0.0000000000000000  0.7534418200000000   0.5000000000000000  0.2465581800000000  0.5000000000000000   0.0000000000000000  0.2534418200000000  0.5000000000000000   0.7465581800000001  0.0000000000000000  0.5000000000000000vasp-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