# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b7382243-aaac-47ee-bbe2-6401fb3bb7c9/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 Na3NbO4 / C2/m (12) / materials id 27247](https://mdr.nims.go.jp/datasets/caa91095-6228-445d-97e9-d00ae5b1d56f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 O Na Nb   1.0    11.1256891899999992    0.0000000000000000    0.0000430800000000     0.0000000000000000   13.0158599400000003    0.0000000000000000    -1.9042033500000000    0.0000000000000000    5.4254635999999996 O Na Nb  32  24   8Direct   0.8548653300000000  0.6089030700000000  0.2328099900000000   0.1451346700000000  0.6089030700000000  0.7671900100000000   0.1451346700000000  0.3910969300000000  0.7671900100000000   0.8548653300000000  0.3910969300000000  0.2328099900000000   0.3794270200000000  0.3885325600000000  0.1916118600000000   0.6205729799999999  0.3885325600000000  0.8083881400000000   0.6205729799999999  0.6114674400000000  0.8083881400000000   0.3794270200000000  0.6114674400000000  0.1916118600000000   0.1539232200000000  0.5000000000000000  0.2087420400000000   0.8460767800000000  0.5000000000000000  0.7912579600000000   0.8952981799999999  0.7707940900000000  0.7725540900000000   0.1047018200000000  0.7707940900000000  0.2274459100000000   0.1047018200000000  0.2292059100000000  0.2274459100000000   0.3875321000000000  0.5000000000000000  0.8016829000000000   0.6124679000000000  0.5000000000000000  0.1983171000000000   0.8952981799999999  0.2292059100000000  0.7725540900000000   0.3548653300000000  0.1089030700000000  0.2328099900000000   0.6451346700000000  0.1089030700000000  0.7671900100000000   0.6451346700000000  0.8910969300000000  0.7671900100000000   0.3548653300000000  0.8910969300000000  0.2328099900000000   0.8794270200000001  0.8885325600000000  0.1916118600000000   0.1205729800000000  0.8885325600000000  0.8083881400000000   0.1205729800000000  0.1114674400000000  0.8083881400000000   0.8794270200000001  0.1114674400000000  0.1916118600000000   0.6539232200000000  0.0000000000000000  0.2087420400000000   0.3460767800000000  0.0000000000000000  0.7912579600000000   0.3952981800000000  0.2707940900000000  0.7725540900000000   0.6047018200000001  0.2707940900000000  0.2274459100000000   0.6047018200000001  0.7292059100000000  0.2274459100000000   0.8875321000000000  0.0000000000000000  0.8016829000000000   0.1124679000000000  0.0000000000000000  0.1983171000000000   0.3952981800000000  0.7292059100000000  0.7725540900000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.7409775199999999  0.5000000000000000   0.0000000000000000  0.2590224800000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2542656900000000  0.3736895000000000  0.4803902600000000   0.7457343100000000  0.3736895000000000  0.5196097399999999   0.7457343100000000  0.6263105000000000  0.5196097399999999   0.2542656900000000  0.6263105000000000  0.4803902600000000   0.0000000000000000  0.3758933700000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.6241066300000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.2409775200000000  0.5000000000000000   0.5000000000000000  0.7590224800000001  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7542656900000000  0.8736895000000000  0.4803902600000000   0.2457343100000000  0.8736895000000000  0.5196097399999999   0.2457343100000000  0.1263105000000000  0.5196097399999999   0.7542656900000000  0.1263105000000000  0.4803902600000000   0.5000000000000000  0.8758933700000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.1241066300000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7608856400000000  0.5000000000000000  0.0292445600000000   0.2391143600000000  0.5000000000000000  0.9707554400000000   0.0000000000000000  0.8667529500000000  0.0000000000000000   0.0000000000000000  0.1332470500000000  0.0000000000000000   0.2608856400000000  0.0000000000000000  0.0292445600000000   0.7391143600000001  0.0000000000000000  0.9707554400000000   0.5000000000000000  0.3667529500000000  0.0000000000000000   0.5000000000000000  0.6332470500000000  0.0000000000000000vasp-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     4 0.000 0.000 0.000