# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e5146f5-f0fe-4aaa-91ed-aaecb85dd1df/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 NaNbO3 / Cmcm (63) / materials id 559354](https://mdr.nims.go.jp/datasets/7943d755-9bda-48bc-8785-8aa5659ca6bb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>    <rc><c>  48</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 Na Nb O   1.0     5.6364820000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6740163800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.8385503700000001 Na Nb O   8   8  24Direct   0.5000000000000000  0.5507039800000000  0.2500000000000000   0.5000000000000000  0.4492960200000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0507039800000000  0.2500000000000000   0.0000000000000000  0.9492960200000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.9736201900000000  0.6250644200000000   0.5000000000000000  0.9736201900000000  0.8749355800000000   0.5000000000000000  0.0263798100000000  0.3749355800000000   0.5000000000000000  0.0263798100000000  0.1250644200000000   0.0000000000000000  0.4736201900000000  0.6250644200000000   0.0000000000000000  0.4736201900000000  0.8749355800000000   0.0000000000000000  0.5263798100000000  0.3749355800000000   0.0000000000000000  0.5263798100000000  0.1250644200000000   0.5000000000000000  0.0100222500000000  0.7500000000000000   0.5000000000000000  0.9899777500000000  0.2500000000000000   0.7464749399999999  0.2517979000000000  0.8751437300000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2535250600000000  0.2517979000000000  0.8751437300000000   0.2535250600000000  0.7482021000000000  0.3751437300000000   0.2535250600000000  0.7482021000000000  0.1248562700000000   0.2535250600000000  0.2517979000000000  0.6248562700000000   0.7464749399999999  0.7482021000000000  0.1248562700000000   0.7464749399999999  0.7482021000000000  0.3751437300000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7464749399999999  0.2517979000000000  0.6248562700000000   0.0000000000000000  0.5100222500000000  0.7500000000000000   0.0000000000000000  0.4899777500000000  0.2500000000000000   0.2464749400000000  0.7517979000000000  0.8751437300000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7535250600000000  0.7517979000000000  0.8751437300000000   0.7535250600000000  0.2482021000000000  0.3751437300000000   0.7535250600000000  0.2482021000000000  0.1248562700000000   0.7535250600000000  0.7517979000000000  0.6248562700000000   0.2464749400000000  0.2482021000000000  0.1248562700000000   0.2464749400000000  0.2482021000000000  0.3751437300000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2464749400000000  0.7517979000000000  0.6248562700000000vasp-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     3     1 0.000 0.000 0.000