# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c2e9523f-1879-41ac-b51d-aa617e5732d9/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 Ba6ZrO8 / Fm-3m (225) / materials id 755556](https://mdr.nims.go.jp/datasets/7afdd224-4d83-4e68-bb39-9c7c5ec48bfe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Ba Zr O   1.0    10.7537977500000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7537977500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7537977500000004 Ba Zr O  24   4  32Direct   0.0000000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7005965700000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7005965700000000   0.5000000000000000  0.2994034300000000  0.0000000000000000   0.0000000000000000  0.2005965700000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2994034300000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2994034300000000  0.5000000000000000  0.0000000000000000   0.7005965700000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2005965700000000   0.5000000000000000  0.7994034300000000  0.5000000000000000   0.0000000000000000  0.7005965700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7994034300000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2994034300000000  0.0000000000000000  0.5000000000000000   0.2005965700000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2005965700000000   0.0000000000000000  0.2994034300000000  0.5000000000000000   0.5000000000000000  0.2005965700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7994034300000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7994034300000000  0.5000000000000000  0.5000000000000000   0.2005965700000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7005965700000000   0.0000000000000000  0.7994034300000000  0.0000000000000000   0.5000000000000000  0.7005965700000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2994034300000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7994034300000000  0.0000000000000000  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