# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3837e727-01ba-480f-b5ad-6af235d832a2/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 Rb2LiDyBr6 / Fm-3m (225) / materials id 567628](https://mdr.nims.go.jp/datasets/19943ae7-b089-4647-9a9c-f66a3f9862d1)

## 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>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   4</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li Dy Br   1.0    10.8404661200000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8404661200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8404661200000003 Rb Li Dy Br   8   4   4  24Direct   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  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   0.5000000000000000  0.5000000000000000  0.2534213700000000   0.5000000000000000  0.7534213700000000  0.0000000000000000   0.7465786300000000  0.5000000000000000  0.5000000000000000   0.2534213700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7465786300000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2465786300000000   0.5000000000000000  0.0000000000000000  0.7534213700000000   0.5000000000000000  0.2534213700000000  0.5000000000000000   0.7465786300000000  0.0000000000000000  0.0000000000000000   0.2534213700000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2465786300000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7465786300000000   0.0000000000000000  0.5000000000000000  0.7534213700000000   0.0000000000000000  0.7534213700000000  0.5000000000000000   0.2465786300000000  0.5000000000000000  0.0000000000000000   0.7534213700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7465786300000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7465786300000000   0.0000000000000000  0.0000000000000000  0.2534213700000000   0.0000000000000000  0.2534213700000000  0.0000000000000000   0.2465786300000000  0.0000000000000000  0.5000000000000000   0.7534213700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2465786300000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2465786300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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