# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8ff62602-0199-4401-814d-e080ceffaa57/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 Rb2BrCl6F / Fm-3m (225) / materials id 989573](https://mdr.nims.go.jp/datasets/3017ee59-bdb7-4afa-bc7c-467790268cee)

## 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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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>    <rc><c>   4</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Br Cl F   1.0    10.0278172199999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0278172199999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0278172199999993 Rb Br Cl F   8   4  24   4Direct   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2418365000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7581635000000000   0.0000000000000000  0.5000000000000000  0.2418365000000000   0.0000000000000000  0.2581635000000000  0.0000000000000000   0.5000000000000000  0.2418365000000000  0.0000000000000000   0.7581635000000000  0.5000000000000000  0.0000000000000000   0.2418365000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2581635000000000   0.0000000000000000  0.0000000000000000  0.7418365000000000   0.0000000000000000  0.7581635000000000  0.5000000000000000   0.5000000000000000  0.7418365000000000  0.5000000000000000   0.7581635000000000  0.0000000000000000  0.5000000000000000   0.7418365000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2581635000000000   0.5000000000000000  0.5000000000000000  0.7418365000000000   0.5000000000000000  0.2581635000000000  0.5000000000000000   0.0000000000000000  0.2418365000000000  0.5000000000000000   0.2581635000000000  0.5000000000000000  0.5000000000000000   0.7418365000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7581635000000000   0.5000000000000000  0.0000000000000000  0.2418365000000000   0.5000000000000000  0.7581635000000000  0.0000000000000000   0.0000000000000000  0.7418365000000000  0.0000000000000000   0.2581635000000000  0.0000000000000000  0.0000000000000000   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 = 520.000000     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