# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f9445b4d-5b30-4e6d-8970-218206e3f4eb/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 BaTa4O11 / P6_322 (182) / materials id 769399](https://mdr.nims.go.jp/datasets/4ded8df4-bf7d-4e80-944e-b350385cd768)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  88</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 Ta O   1.0     6.2993835599999999    0.0000000000000000    0.0000000000000000    -3.1496917799999999    5.4554261999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5018449399999998 Ba Ta O   2   8  22Direct   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.3570994100000000  0.3570994100000000  0.5000000000000000   0.6429005900000000  0.6429005900000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.0000000000000000  0.6429005900000000  0.5000000000000000   0.0000000000000000  0.3570994100000000  0.0000000000000000   0.3570994100000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6429005900000000  0.0000000000000000  0.5000000000000000   0.2455449100000000  0.2455449100000000  0.0000000000000000   0.4347255000000000  0.3633471100000000  0.6522817100000000   0.6366528900000000  0.5652745000000000  0.8477182900000000   0.7544550900000000  0.7544550900000000  0.5000000000000000   0.4347255000000000  0.0713783900000000  0.8477182900000000   0.6666666700000000  0.3333333300000000  0.4665157700000000   0.6666666700000000  0.3333333300000000  0.0334842300000000   0.6366528900000000  0.0713783900000000  0.6522817100000000   0.0000000000000000  0.7544550900000000  0.0000000000000000   0.9286216100000000  0.5652745000000000  0.6522817100000000   0.0713783900000000  0.6366528900000000  0.3477182900000000   0.2455449100000000  0.0000000000000000  0.5000000000000000   0.9286216100000000  0.3633471100000000  0.8477182900000000   0.0713783900000000  0.4347255000000000  0.1522817100000000   0.0000000000000000  0.2455449100000000  0.5000000000000000   0.3633471100000000  0.9286216100000000  0.1522817100000000   0.3333333300000000  0.6666666700000000  0.9665157700000000   0.3333333300000000  0.6666666700000000  0.5334842300000000   0.5652745000000000  0.9286216100000000  0.3477182900000000   0.3633471100000000  0.4347255000000000  0.3477182900000000   0.7544550900000000  0.0000000000000000  0.0000000000000000   0.5652745000000000  0.6366528900000000  0.1522817100000000vasp-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     4     4     2 0.000 0.000 0.000