# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/111952be-9da0-45f9-867f-1f58b9e10156/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 Ba7Na3Ti7Nb3O30 / Pm (6) / materials id 695409](https://mdr.nims.go.jp/datasets/08ee289b-0d96-44d5-8b73-ac21ec47e065)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  14</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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  14</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   6</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  60</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 Ti Nb O   1.0     8.0135322000000002    0.0000000000000000   -0.0029969800000000     0.0000000000000000    3.9640646300000002    0.0000000000000000    -0.0173548500000000    0.0000000000000000   20.1653920199999988 Ba Na Ti Nb O   7   3   7   3  30Direct   0.4938182400000000  0.0000000000000000  0.0024652500000000   0.4943216600000000  0.0000000000000000  0.1961062700000000   0.4976315200000000  0.0000000000000000  0.3976498800000000   0.9951257700000000  0.0000000000000000  0.1968809200000000   0.9978949800000000  0.0000000000000000  0.3977186600000000   0.4994747300000000  0.0000000000000000  0.5983721700000000   0.0087914300000000  0.0000000000000000  0.5985463700000000   0.9971896600000000  0.0000000000000000  0.0044960100000000   0.4998857800000000  0.0000000000000000  0.7891195200000000   0.0405759600000000  0.0000000000000000  0.7892270600000000   0.2289362900000000  0.5000000000000000  0.0927895200000000   0.7401246800000000  0.5000000000000000  0.2940757000000000   0.2401922900000000  0.5000000000000000  0.2940444600000000   0.7437519699999999  0.5000000000000000  0.0940135800000000   0.2436409200000000  0.5000000000000000  0.4954281100000000   0.2644108900000000  0.5000000000000000  0.6981697000000000   0.7437309400000001  0.5000000000000000  0.4953078400000000   0.7601414000000000  0.5000000000000000  0.7025379000000000   0.2522958800000000  0.5000000000000000  0.8941466200000000   0.7593991000000000  0.5000000000000000  0.8980506600000000   0.2484105300000000  0.0000000000000000  0.1006254700000000   0.2531826000000000  0.0000000000000000  0.3012111500000000   0.7521498100000000  0.0000000000000000  0.1000218800000000   0.7529466499999999  0.0000000000000000  0.3011856300000000   0.2383433800000000  0.0000000000000000  0.9023914300000000   0.7384123100000000  0.0000000000000000  0.9035940900000000   0.2446784600000000  0.5000000000000000  0.0018056800000000   0.2492344200000000  0.5000000000000000  0.2026118500000000   0.5073216300000001  0.5000000000000000  0.0998139700000000   0.7486082600000000  0.5000000000000000  0.0011121400000000   0.5058544500000000  0.5000000000000000  0.3008423300000000   0.5080052400000000  0.5000000000000000  0.5021540600000001   0.9991865700000000  0.5000000000000000  0.7055023499999999   0.7508139100000000  0.5000000000000000  0.2024649000000000   0.7524473700000001  0.5000000000000000  0.4038521700000000   0.0002344000000000  0.5000000000000000  0.1012024300000000   0.0056212300000000  0.5000000000000000  0.3011946200000000   0.2527400000000000  0.5000000000000000  0.4038291800000000   0.2510945500000000  0.5000000000000000  0.6046667100000001   0.4976701900000000  0.5000000000000000  0.7022039900000000   0.4925979900000000  0.5000000000000000  0.9047583500000000   0.7529920600000000  0.5000000000000000  0.6051749100000000   0.7361929000000000  0.5000000000000000  0.8031063700000001   0.0079098800000000  0.5000000000000000  0.5021574200000001   0.2489982500000000  0.5000000000000000  0.8010284700000000   0.9953865200000001  0.5000000000000000  0.9006037800000000   0.2557255600000000  0.0000000000000000  0.5020588900000000   0.2504268800000000  0.0000000000000000  0.7021904800000001   0.7561284500000001  0.0000000000000000  0.5027367500000000   0.7453514700000000  0.0000000000000000  0.7047523800000000vasp-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     5     1 0.000 0.000 0.000