# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ea7eb08e-b23c-4012-bec3-eefdd95d1067/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 NaNb3O8 / Pmmn (59) / materials id 623854](https://mdr.nims.go.jp/datasets/3df3b8c1-57f0-48ff-87a5-f56c736c8d2f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  36</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  96</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 Na Nb O   1.0     3.8075876300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8296656999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3474751200000004 Na Nb O   2   6  16Direct   0.5000000000000000  0.0000000000000000  0.9318271900000000   0.0000000000000000  0.5000000000000000  0.0681728100000000   0.0000000000000000  0.0000000000000000  0.4797668700000000   0.5000000000000000  0.5000000000000000  0.5202331300000000   0.5000000000000000  0.8064838000000000  0.2513629900000000   0.0000000000000000  0.3064838000000000  0.7486370099999999   0.0000000000000000  0.6935162000000000  0.7486370099999999   0.5000000000000000  0.1935162000000000  0.2513629900000000   0.5000000000000000  0.6705569400000000  0.1247366300000000   0.0000000000000000  0.1586592200000000  0.5936570500000000   0.5000000000000000  0.3400925400000000  0.6952053400000000   0.0000000000000000  0.8413407800000000  0.5936570500000000   0.0000000000000000  0.5000000000000000  0.5780746100000000   0.0000000000000000  0.5000000000000000  0.8439616800000000   0.5000000000000000  0.6586592200000000  0.4063429500000000   0.5000000000000000  0.3294430600000000  0.1247366300000000   0.5000000000000000  0.3413407800000000  0.4063429500000000   0.5000000000000000  0.0000000000000000  0.1560383200000000   0.5000000000000000  0.0000000000000000  0.4219253900000000   0.0000000000000000  0.1705569400000000  0.8752633700000000   0.5000000000000000  0.6599074600000000  0.6952053400000000   0.0000000000000000  0.8400925400000000  0.3047946600000000   0.0000000000000000  0.8294430600000000  0.8752633700000000   0.0000000000000000  0.1599074600000000  0.3047946600000000vasp-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     5     2     2 0.000 0.000 0.000