# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f94498f-aa23-49f6-a7b4-7a6ecd1048a3/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 Th6CoBr15 / Im-3m (229) / materials id 28167](https://mdr.nims.go.jp/datasets/f38d4d0f-35ff-4e2c-9d11-35257408618e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Co</c><c>     58.93300000</c><c>      9.00000000</c><c>  PAW_PBE Co 02Aug2007                  </c></rc>    <rc><c>  30</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 348.358400     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 Co Br Th   1.0    11.4914420699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.4914420699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4914420699999997 Co Br Th   2  30  12Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7524708500000000  0.5000000000000000  0.2475291500000000   0.5000000000000000  0.7524708500000000  0.2475291500000000   0.2475291500000000  0.5000000000000000  0.7524708500000000   0.2475291500000000  0.7524708500000000  0.5000000000000000   0.2475291500000000  0.2475291500000000  0.5000000000000000   0.2524708500000000  0.0000000000000000  0.2524708500000000   0.2475291500000000  0.5000000000000000  0.2475291500000000   0.5000000000000000  0.2475291500000000  0.7524708500000000   0.0000000000000000  0.2524708500000000  0.2524708500000000   0.2524708500000000  0.2524708500000000  0.0000000000000000   0.5000000000000000  0.2475291500000000  0.2475291500000000   0.7524708500000000  0.2475291500000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2524708500000000  0.0000000000000000  0.7475291500000000   0.0000000000000000  0.2524708500000000  0.7475291500000000   0.7475291500000000  0.0000000000000000  0.2524708500000000   0.7475291500000000  0.2524708500000000  0.0000000000000000   0.7475291500000000  0.7475291500000000  0.0000000000000000   0.7524708500000000  0.5000000000000000  0.7524708500000000   0.7475291500000000  0.0000000000000000  0.7475291500000000   0.0000000000000000  0.7475291500000000  0.2524708500000000   0.5000000000000000  0.7524708500000000  0.7524708500000000   0.7524708500000000  0.7524708500000000  0.5000000000000000   0.0000000000000000  0.7475291500000000  0.7475291500000000   0.2524708500000000  0.7475291500000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7607175700000000   0.7607175700000000  0.0000000000000000  0.0000000000000000   0.2392824300000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7607175700000000  0.0000000000000000   0.0000000000000000  0.2392824300000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2392824300000000   0.5000000000000000  0.5000000000000000  0.2607175700000000   0.2607175700000000  0.5000000000000000  0.5000000000000000   0.7392824300000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2607175700000000  0.5000000000000000   0.5000000000000000  0.7392824300000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7392824300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 348.358400     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