# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/060792f0-e616-455c-a328-327671e360a5/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 Rb2TeBr6 / Fm-3m (225) / materials id 23383](https://mdr.nims.go.jp/datasets/4508b47a-2686-4452-ba87-e27c5721fc41)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 281.170500     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 Br Rb Te   1.0    10.7318628000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7318628000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7318628000000000 Br Rb Te  24   8   4Direct   0.5000000000000000  0.2481958000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7518042000000000   0.0000000000000000  0.5000000000000000  0.2481958000000000   0.0000000000000000  0.2518042000000000  0.0000000000000000   0.7481958000000000  0.0000000000000000  0.0000000000000000   0.7518042000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.7481958000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2518042000000000   0.0000000000000000  0.0000000000000000  0.7481958000000000   0.0000000000000000  0.7518042000000000  0.5000000000000000   0.7481958000000000  0.5000000000000000  0.5000000000000000   0.7518042000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2481958000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2518042000000000   0.5000000000000000  0.5000000000000000  0.7481958000000000   0.5000000000000000  0.2518042000000000  0.5000000000000000   0.2481958000000000  0.0000000000000000  0.5000000000000000   0.2518042000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.7481958000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7518042000000000   0.5000000000000000  0.0000000000000000  0.2481958000000000   0.5000000000000000  0.7518042000000000  0.0000000000000000   0.2481958000000000  0.5000000000000000  0.0000000000000000   0.2518042000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  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 = 281.170500     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