# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7afbfbd7-f982-40f7-b186-7d6e4ea19910/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 Ba4PtO6 / R-3c (167) / materials id 8727](https://mdr.nims.go.jp/datasets/6d8404cf-9ea8-4518-9a5f-498e908a4a48)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>   6</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </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 O Ba Pt   1.0    10.2085533099999992    0.0000000000000000    0.0000000000000000    -5.1042766600000000    8.8408665099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6785146700000002 O Ba Pt  36  24   6Direct   0.5101135200000000  0.8230782100000000  0.2608681500000000   0.3129646900000000  0.4898864800000000  0.2608681500000000   0.1769217900000000  0.6870353100000000  0.2608681500000000   0.8230782100000000  0.5101135200000000  0.2391318500000000   0.6870353100000000  0.1769217900000000  0.2391318500000000   0.4898864800000000  0.3129646900000000  0.2391318500000000   0.1565531500000000  0.5102551200000001  0.0724651800000000   0.3537019700000000  0.8434468500000000  0.0724651800000000   0.4897448800000000  0.6462980300000001  0.0724651800000000   0.8435884499999999  0.8232198100000000  0.0942014900000000   0.1767801900000000  0.0203686400000000  0.0942014900000000   0.9796313600000000  0.1564115500000000  0.0942014900000000   0.1767801900000000  0.1564115500000000  0.5942014900000000   0.9796313600000000  0.8232198100000000  0.5942014900000000   0.8435884499999999  0.0203686400000000  0.5942014900000000   0.4897448800000000  0.8434468500000000  0.5724651800000000   0.3537019700000000  0.5102551200000001  0.5724651800000000   0.1565531500000000  0.6462980300000001  0.5724651800000000   0.8232198100000000  0.8435884499999999  0.4057985100000000   0.0203686400000000  0.1767801900000000  0.4057985100000000   0.1564115500000000  0.9796313600000000  0.4057985100000000   0.5102551200000001  0.1565531500000000  0.4275348200000000   0.8434468500000000  0.3537019700000000  0.4275348200000000   0.6462980300000001  0.4897448800000000  0.4275348200000000   0.8434468500000000  0.4897448800000000  0.9275348200000000   0.6462980300000001  0.1565531500000000  0.9275348200000000   0.5102551200000001  0.3537019700000000  0.9275348200000000   0.1564115500000000  0.1767801900000000  0.9057985100000000   0.0203686400000000  0.8435884499999999  0.9057985100000000   0.8232198100000000  0.9796313600000000  0.9057985100000000   0.4898864800000000  0.1769217900000000  0.7391318499999999   0.6870353100000000  0.5101135200000000  0.7391318499999999   0.8230782100000000  0.3129646900000000  0.7391318499999999   0.1769217900000000  0.4898864800000000  0.7608681500000000   0.5101135200000000  0.6870353100000000  0.7608681500000000   0.3129646900000000  0.8230782100000000  0.7608681500000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.0342602300000000  0.7009268900000001  0.0833333300000000   0.6666666700000000  0.9657397700000000  0.0833333300000000   0.2990731100000000  0.3333333300000000  0.0833333300000000   0.6324064400000000  0.6324064400000000  0.2500000000000000   0.0000000000000000  0.3675935600000000  0.2500000000000000   0.3675935600000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.7009268900000001  0.0342602300000000  0.4166666700000000   0.3333333300000000  0.2990731100000000  0.4166666700000000   0.9657397700000000  0.6666666700000000  0.4166666700000000   0.2990731100000000  0.9657397700000000  0.5833333300000000   0.6666666700000000  0.7009268900000001  0.5833333300000000   0.0342602300000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3675935600000000  0.3675935600000000  0.7500000000000000   0.0000000000000000  0.6324064400000000  0.7500000000000000   0.6324064400000000  0.0000000000000000  0.7500000000000000   0.9657397700000000  0.2990731100000000  0.9166666700000000   0.3333333300000000  0.0342602300000000  0.9166666700000000   0.7009268900000001  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000vasp-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