# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18c6004a-30d9-4b15-bdf3-ab954ee0e522/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 4748](https://mdr.nims.go.jp/datasets/3497ba39-aa1c-4269-843d-1828b1a7edbc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     3 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     7.7675685300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8627514600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8716147400000001 O Na Nb  24   8   8Direct   0.2927357400000000  0.2429602300000000  0.7500000000000000   0.7072642600000000  0.7570397700000000  0.2500000000000000   0.2927357400000000  0.7570397700000000  0.2500000000000000   0.7072642600000000  0.2429602300000000  0.7500000000000000   0.5000000000000000  0.7932808600000000  0.5416090000000000   0.5000000000000000  0.2067191400000000  0.0416090000000000   0.5000000000000000  0.2067191400000000  0.4583910000000000   0.5000000000000000  0.7932808600000000  0.9583910000000000   0.7954918500000000  0.0000000000000000  0.0000000000000000   0.2045081500000000  0.0000000000000000  0.5000000000000000   0.2045081500000000  0.0000000000000000  0.0000000000000000   0.7954918500000000  0.0000000000000000  0.5000000000000000   0.7927357400000000  0.7429602300000000  0.7500000000000000   0.2072642600000000  0.2570397700000000  0.2500000000000000   0.7927357400000000  0.2570397700000000  0.2500000000000000   0.2072642600000000  0.7429602300000000  0.7500000000000000   0.0000000000000000  0.2932808600000000  0.5416090000000000   0.0000000000000000  0.7067191400000000  0.0416090000000000   0.0000000000000000  0.7067191400000000  0.4583910000000000   0.0000000000000000  0.2932808600000000  0.9583910000000000   0.2954918500000000  0.5000000000000000  0.0000000000000000   0.7045081500000000  0.5000000000000000  0.5000000000000000   0.7045081500000000  0.5000000000000000  0.0000000000000000   0.2954918500000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.9880413000000000  0.2500000000000000   0.5000000000000000  0.0119587000000000  0.7500000000000000   0.5000000000000000  0.4969393900000000  0.2500000000000000   0.5000000000000000  0.5030606100000000  0.7500000000000000   0.0000000000000000  0.4880413000000000  0.2500000000000000   0.0000000000000000  0.5119587000000000  0.7500000000000000   0.0000000000000000  0.9969393900000000  0.2500000000000000   0.0000000000000000  0.0030606100000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  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     3     3     3 0.000 0.000 0.000