# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d397a932-5de6-4330-9460-c591c1c6e28f/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 Li3NbO4 / I-43m (217) / materials id 31488](https://mdr.nims.go.jp/datasets/c24aaa02-f0c4-4c99-9c0d-72edcc28e5e6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</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 = 648.744200     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 Nb Li O   1.0     8.4047593799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4047593799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4047593799999998 Nb Li O   8  24  32Direct   0.1407389700000000  0.8592610300000000  0.8592610300000000   0.8592610300000000  0.8592610300000000  0.1407389700000000   0.3592610300000000  0.6407389700000000  0.3592610300000000   0.1407389700000000  0.1407389700000000  0.1407389700000000   0.6407389700000000  0.3592610300000000  0.3592610300000000   0.3592610300000000  0.3592610300000000  0.6407389700000000   0.8592610300000000  0.1407389700000000  0.8592610300000000   0.6407389700000000  0.6407389700000000  0.6407389700000000   0.3788425500000000  0.6211574500000000  0.8931526000000000   0.6211574500000000  0.8931526000000000  0.3788425500000000   0.8931526000000000  0.3788425500000000  0.6211574500000000   0.1211574500000000  0.6068473999999999  0.1211574500000000   0.1068474000000000  0.3788425500000000  0.3788425500000000   0.3788425500000000  0.1068474000000000  0.3788425500000000   0.3931526000000000  0.1211574500000000  0.8788425500000000   0.6068473999999999  0.1211574500000000  0.1211574500000000   0.8788425500000000  0.3931526000000000  0.1211574500000000   0.1211574500000000  0.8788425500000000  0.3931526000000000   0.1211574500000000  0.1211574500000000  0.6068473999999999   0.3788425500000000  0.3788425500000000  0.1068474000000000   0.8788425500000000  0.1211574500000000  0.3931526000000000   0.1211574500000000  0.3931526000000000  0.8788425500000000   0.3931526000000000  0.8788425500000000  0.1211574500000000   0.6211574500000000  0.1068474000000000  0.6211574500000000   0.6068473999999999  0.8788425500000000  0.8788425500000000   0.8788425500000000  0.6068473999999999  0.8788425500000000   0.8931526000000000  0.6211574500000000  0.3788425500000000   0.1068474000000000  0.6211574500000000  0.6211574500000000   0.3788425500000000  0.8931526000000000  0.6211574500000000   0.6211574500000000  0.3788425500000000  0.8931526000000000   0.6211574500000000  0.6211574500000000  0.1068474000000000   0.8788425500000000  0.8788425500000000  0.6068473999999999   0.3857127900000000  0.6142872100000000  0.6142872100000000   0.6142872100000000  0.6142872100000000  0.3857127900000000   0.6142872100000000  0.3857127900000000  0.6142872100000000   0.3857127900000000  0.3857127900000000  0.3857127900000000   0.8649701000000000  0.3768971800000000  0.3768971800000000   0.3768971800000000  0.3768971800000000  0.8649701000000000   0.3768971800000000  0.8649701000000000  0.3768971800000000   0.8768971800000001  0.1231028200000000  0.6350298999999999   0.1231028200000000  0.3649701000000000  0.1231028200000000   0.1231028200000000  0.1231028200000000  0.3649701000000000   0.3768971800000000  0.1350299000000000  0.6231028199999999   0.1231028200000000  0.6350298999999999  0.8768971800000001   0.6231028199999999  0.3768971800000000  0.1350299000000000   0.1350299000000000  0.6231028199999999  0.3768971800000000   0.6350298999999999  0.8768971800000001  0.1231028200000000   0.3649701000000000  0.1231028200000000  0.1231028200000000   0.8857127900000000  0.1142872100000000  0.1142872100000000   0.1142872100000000  0.1142872100000000  0.8857127900000000   0.1142872100000000  0.8857127900000000  0.1142872100000000   0.8857127900000000  0.8857127900000000  0.8857127900000000   0.3649701000000000  0.8768971800000001  0.8768971800000001   0.8768971800000001  0.8768971800000001  0.3649701000000000   0.8768971800000001  0.3649701000000000  0.8768971800000001   0.3768971800000000  0.6231028199999999  0.1350299000000000   0.6231028199999999  0.8649701000000000  0.6231028199999999   0.6231028199999999  0.6231028199999999  0.8649701000000000   0.8768971800000001  0.6350298999999999  0.1231028200000000   0.6231028199999999  0.1350299000000000  0.3768971800000000   0.1231028200000000  0.8768971800000001  0.6350298999999999   0.6350298999999999  0.1231028200000000  0.8768971800000001   0.1350299000000000  0.3768971800000000  0.6231028199999999   0.8649701000000000  0.6231028199999999  0.6231028199999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2 0.000 0.000 0.000