# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8f9a421e-821c-4275-87dc-6d31b785f071/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 BaNa6O4 / I-43m (217) / materials id 779453](https://mdr.nims.go.jp/datasets/60e4b7b3-bace-42b9-8538-d5bbb601e50f)

## 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>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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 Na O   1.0    11.3968844899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3968844899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3968844899999997 Ba Na O   8  48  32Direct   0.6254112199999999  0.3745887800000000  0.3745887800000000   0.1254112200000000  0.1254112200000000  0.1254112200000000   0.3745887800000000  0.6254112199999999  0.3745887800000000   0.3745887800000000  0.3745887800000000  0.6254112199999999   0.1254112200000000  0.8745887800000001  0.8745887800000001   0.6254112199999999  0.6254112199999999  0.6254112199999999   0.8745887800000001  0.1254112200000000  0.8745887800000001   0.8745887800000001  0.8745887800000001  0.1254112200000000   0.8768774700000000  0.1231225300000000  0.5959852800000001   0.8768774700000000  0.5959852800000001  0.1231225300000000   0.8728285600000000  0.1271714400000000  0.3451515500000000   0.8728285600000000  0.3451515500000000  0.1271714400000000   0.9040147199999999  0.3768774700000000  0.3768774700000000   0.1271714400000000  0.6548484500000000  0.1271714400000000   0.1271714400000000  0.1271714400000000  0.6548484500000000   0.1271714400000000  0.8728285600000000  0.3451515500000000   0.1271714400000000  0.3451515500000000  0.8728285600000000   0.1231225300000000  0.4040147200000000  0.1231225300000000   0.1231225300000000  0.1231225300000000  0.4040147200000000   0.1231225300000000  0.8768774700000000  0.5959852800000001   0.1231225300000000  0.5959852800000001  0.8768774700000000   0.1548484500000000  0.3728285600000000  0.3728285600000000   0.3451515500000000  0.8728285600000000  0.1271714400000000   0.3451515500000000  0.1271714400000000  0.8728285600000000   0.3768774700000000  0.9040147199999999  0.3768774700000000   0.3768774700000000  0.3768774700000000  0.9040147199999999   0.3728285600000000  0.1548484500000000  0.3728285600000000   0.3728285600000000  0.3728285600000000  0.1548484500000000   0.4040147200000000  0.1231225300000000  0.1231225300000000   0.5959852800000001  0.8768774700000000  0.1231225300000000   0.5959852800000001  0.1231225300000000  0.8768774700000000   0.6548484500000000  0.1271714400000000  0.1271714400000000   0.3768774700000000  0.6231225300000001  0.0959852800000000   0.3768774700000000  0.0959852800000000  0.6231225300000001   0.3728285600000000  0.6271714400000000  0.8451515500000000   0.3728285600000000  0.8451515500000000  0.6271714400000000   0.4040147200000000  0.8768774700000000  0.8768774700000000   0.6271714400000000  0.1548484500000000  0.6271714400000000   0.6271714400000000  0.6271714400000000  0.1548484500000000   0.6271714400000000  0.3728285600000000  0.8451515500000000   0.6271714400000000  0.8451515500000000  0.3728285600000000   0.6231225300000001  0.9040147199999999  0.6231225300000001   0.6231225300000001  0.6231225300000001  0.9040147199999999   0.6231225300000001  0.3768774700000000  0.0959852800000000   0.6231225300000001  0.0959852800000000  0.3768774700000000   0.6548484500000000  0.8728285600000000  0.8728285600000000   0.8451515500000000  0.3728285600000000  0.6271714400000000   0.8451515500000000  0.6271714400000000  0.3728285600000000   0.8768774700000000  0.4040147200000000  0.8768774700000000   0.8768774700000000  0.8768774700000000  0.4040147200000000   0.8728285600000000  0.6548484500000000  0.8728285600000000   0.8728285600000000  0.8728285600000000  0.6548484500000000   0.9040147199999999  0.6231225300000001  0.6231225300000001   0.0959852800000000  0.3768774700000000  0.6231225300000001   0.0959852800000000  0.6231225300000001  0.3768774700000000   0.1548484500000000  0.6271714400000000  0.6271714400000000   0.7605013600000000  0.2394986400000000  0.4848000200000000   0.7605013600000000  0.4848000200000000  0.2394986400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0151999800000000  0.2605013600000000  0.2605013600000000   0.2394986400000000  0.5151999800000000  0.2394986400000000   0.2394986400000000  0.2394986400000000  0.5151999800000000   0.2394986400000000  0.7605013600000000  0.4848000200000000   0.2394986400000000  0.4848000200000000  0.7605013600000000   0.2605013600000000  0.0151999800000000  0.2605013600000000   0.2605013600000000  0.2605013600000000  0.0151999800000000   0.4848000200000000  0.7605013600000000  0.2394986400000000   0.4848000200000000  0.2394986400000000  0.7605013600000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5151999800000000  0.2394986400000000  0.2394986400000000   0.2605013600000000  0.7394986400000000  0.9848000200000000   0.2605013600000000  0.9848000200000000  0.7394986400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5151999800000000  0.7605013600000000  0.7605013600000000   0.7394986400000000  0.0151999800000000  0.7394986400000000   0.7394986400000000  0.7394986400000000  0.0151999800000000   0.7394986400000000  0.2605013600000000  0.9848000200000000   0.7394986400000000  0.9848000200000000  0.2605013600000000   0.7605013600000000  0.5151999800000000  0.7605013600000000   0.7605013600000000  0.7605013600000000  0.5151999800000000   0.9848000200000000  0.2605013600000000  0.7394986400000000   0.9848000200000000  0.7394986400000000  0.2605013600000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0151999800000000  0.7394986400000000  0.7394986400000000vasp-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