# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/65720a0c-3471-453a-9291-f89d935b166d/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 Ba2NaNb5O15 / P4bm (100) / materials id 15983](https://mdr.nims.go.jp/datasets/70bcdea0-e89e-4c97-8f82-b90c583a4a32)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  90</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  30</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 Na Nb Ba   1.0    12.5485143499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.5485143499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.0569901499999999 O Na Nb Ba  30   2  10   4Direct   0.0000000000000000  0.5000000000000000  0.2198032700000000   0.5000000000000000  0.0000000000000000  0.2198032700000000   0.9201720200000000  0.2048561200000000  0.2241294900000000   0.0798279800000000  0.7951438800000000  0.2241294900000000   0.2048561200000000  0.0798279800000000  0.2241294900000000   0.7951438800000000  0.9201720200000000  0.2241294900000000   0.2951438800000000  0.5798279800000000  0.2241294900000000   0.4201720200000000  0.2951438800000000  0.2241294900000000   0.5798279800000000  0.7048561200000000  0.2241294900000000   0.7048561200000000  0.4201720200000000  0.2241294900000000   0.5674689300000000  0.3588246500000000  0.7381614599999999   0.4325310700000000  0.6411753499999999  0.7381614599999999   0.3588246500000000  0.4325310700000000  0.7381614599999999   0.6411753499999999  0.5674689300000000  0.7381614599999999   0.1411753500000000  0.9325310700000000  0.7381614599999999   0.0674689300000000  0.1411753500000000  0.7381614599999999   0.6571115199999999  0.0066877000000000  0.7307026900000000   0.9933123000000000  0.6571115199999999  0.7307026900000000   0.0066877000000000  0.3428884800000000  0.7307026900000000   0.3428884800000000  0.9933123000000000  0.7307026900000000   0.8428884800000001  0.5066877000000001  0.7307026900000000   0.1571115200000000  0.4933123000000000  0.7307026900000000   0.4933123000000000  0.8428884800000001  0.7307026900000000   0.5066877000000001  0.1571115200000000  0.7307026900000000   0.7799282000000000  0.2799282000000000  0.7230404500000001   0.7200717999999999  0.7799282000000000  0.7230404500000001   0.2799282000000000  0.2200718000000000  0.7230404500000001   0.2200718000000000  0.7200717999999999  0.7230404500000001   0.8588246500000000  0.0674689300000000  0.7381614599999999   0.9325310700000000  0.8588246500000000  0.7381614599999999   0.0000000000000000  0.0000000000000000  0.1460942500000000   0.5000000000000000  0.5000000000000000  0.1460942500000000   0.0000000000000000  0.5000000000000000  0.6780046500000000   0.5000000000000000  0.0000000000000000  0.6780046500000000   0.4237479900000000  0.2915794200000000  0.6822935999999999   0.5762520099999999  0.7084205800000001  0.6822935999999999   0.2915794200000000  0.5762520099999999  0.6822935999999999   0.7084205800000001  0.4237479900000000  0.6822935999999999   0.2084205800000000  0.0762520100000000  0.6822935999999999   0.9237479900000000  0.2084205800000000  0.6822935999999999   0.0762520100000000  0.7915794200000000  0.6822935999999999   0.7915794200000000  0.9237479900000000  0.6822935999999999   0.3293163700000000  0.8293163700000000  0.1909840000000000   0.1706836300000000  0.3293163700000000  0.1909840000000000   0.8293163700000000  0.6706836300000000  0.1909840000000000   0.6706836300000000  0.1706836300000000  0.1909840000000000vasp-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     5 0.000 0.000 0.000