# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/06ad908e-e557-46d8-a7f1-546089e4f8f9/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 / Pbcm (57) / materials id 3671](https://mdr.nims.go.jp/datasets/227d06f6-d536-455b-b15c-1e9661f068b5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>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     5.5295296599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6055373700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.5689760199999991 O Na Nb  24   8   8Direct   0.0421079400000000  0.0434327000000000  0.3923258800000000   0.0421079400000000  0.4565673000000000  0.6076741200000000   0.9578920600000000  0.5434327000000000  0.1076741200000000   0.9578920600000000  0.9565673000000000  0.8923258800000000   0.9578920600000000  0.9565673000000000  0.6076741200000000   0.9578920600000000  0.5434327000000000  0.3923258800000000   0.0421079400000000  0.4565673000000000  0.8923258800000000   0.0421079400000000  0.0434327000000000  0.1076741200000000   0.4589874600000000  0.4646440500000000  0.3570108600000000   0.4589874600000000  0.0353559500000000  0.6429891400000001   0.5410125400000000  0.9646440500000000  0.1429891400000000   0.5410125400000000  0.5353559500000000  0.8570108600000000   0.5410125400000000  0.5353559500000000  0.6429891400000001   0.5410125400000000  0.9646440500000000  0.3570108600000000   0.4589874600000000  0.0353559500000000  0.8570108600000000   0.4589874600000000  0.4646440500000000  0.1429891400000000   0.6815564100000000  0.2500000000000000  0.0000000000000000   0.3184435900000000  0.7500000000000000  0.5000000000000000   0.3184435900000000  0.7500000000000000  0.0000000000000000   0.6815564100000000  0.2500000000000000  0.5000000000000000   0.1804863000000000  0.7753484600000000  0.2500000000000000   0.1804863000000000  0.7246515400000000  0.7500000000000000   0.8195137000000000  0.2753484600000000  0.2500000000000000   0.8195137000000000  0.2246515400000000  0.7500000000000000   0.2570851400000000  0.2500000000000000  0.0000000000000000   0.7429148600000000  0.7500000000000000  0.5000000000000000   0.7429148600000000  0.7500000000000000  0.0000000000000000   0.2570851400000000  0.2500000000000000  0.5000000000000000   0.2590930900000000  0.2050200100000000  0.2500000000000000   0.2590930900000000  0.2949799900000000  0.7500000000000000   0.7409069100000000  0.7050200099999999  0.2500000000000000   0.7409069100000000  0.7949799900000000  0.7500000000000000   0.2443693800000000  0.7257868000000001  0.1252259600000000   0.2443693800000000  0.7742131999999999  0.8747740400000000   0.7556306200000000  0.2257868000000000  0.3747740400000000   0.7556306200000000  0.2742132000000000  0.6252259600000001   0.7556306200000000  0.2742132000000000  0.8747740400000000   0.7556306200000000  0.2257868000000000  0.1252259600000000   0.2443693800000000  0.7742131999999999  0.6252259600000001   0.2443693800000000  0.7257868000000001  0.3747740400000000vasp-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