# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/033cbff6-711f-4a24-ab5d-e46d159fa58c/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 Ba6Na2Nb2P2O17 / P-3m1 (164) / materials id 556637](https://mdr.nims.go.jp/datasets/455b1781-9c03-49ee-a538-9ca998bca1ae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  68</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Na Nb P O   1.0     5.8185329499999998    0.0000000000000000    0.0000000000000000    -2.9092664799999999    5.0389973599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5787377700000000 Ba Na Nb P O   6   2   2   2  17Direct   0.3333333300000000  0.6666666700000000  0.6568431299999999   0.6666666700000000  0.3333333300000000  0.3431568700000000   0.3333333300000000  0.6666666700000000  0.1809527800000000   0.6666666700000000  0.3333333300000000  0.8190472200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7551813800000000   0.0000000000000000  0.0000000000000000  0.2448186200000000   0.6666666700000000  0.3333333300000000  0.5880793400000000   0.3333333300000000  0.6666666700000000  0.4119206600000000   0.6666666700000000  0.3333333300000000  0.1043871800000000   0.3333333300000000  0.6666666700000000  0.8956128200000000   0.8249612400000000  0.1750387600000000  0.6615252800000000   0.6234295200000000  0.8117147600000000  0.8571103799999999   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8249612400000000  0.6499224800000001  0.6615252800000000   0.8117147600000000  0.1882852400000000  0.1428896200000000   0.6666666700000000  0.3333333300000000  0.9990760000000000   0.1750387600000000  0.8249612400000000  0.3384747200000000   0.6499224800000001  0.8249612400000000  0.3384747200000000   0.8117147600000000  0.6234295200000000  0.1428896200000000   0.3333333300000000  0.6666666700000000  0.0009240000000000   0.1882852400000000  0.8117147600000000  0.8571103799999999   0.1882852400000000  0.3765704800000000  0.8571103799999999   0.3765704800000000  0.1882852400000000  0.1428896200000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.3500775200000000  0.1750387600000000  0.6615252800000000   0.1750387600000000  0.3500775200000000  0.3384747200000000   0.0000000000000000  0.5000000000000000  0.5000000000000000vasp-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     1 0.000 0.000 0.000