# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/429aa371-0471-4dd4-9baa-c8e7f350e859/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 LuNbO4 / C2/c (15) / materials id 644492](https://mdr.nims.go.jp/datasets/0b271ca2-51ff-44c8-9ab4-d1c19dca5a08)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  24</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 Lu Nb O   1.0     6.9521951399999997    0.0000000000000000   -0.0166148500000000     0.0000000000000000   10.7165307599999995    0.0000000000000000    -3.3637461399999999    0.0000000000000000    3.7482021500000000 Lu Nb O   4   4  16Direct   0.5000000000000000  0.3714135200000000  0.7500000000000000   0.5000000000000000  0.6285864800000001  0.2500000000000000   0.0000000000000000  0.8714135199999999  0.7500000000000000   0.0000000000000000  0.1285864800000000  0.2500000000000000   0.0000000000000000  0.3913051200000000  0.7500000000000000   0.0000000000000000  0.6086948800000000  0.2500000000000000   0.5000000000000000  0.8913051200000000  0.7500000000000000   0.5000000000000000  0.1086948800000000  0.2500000000000000   0.7477250300000000  0.4694603200000000  0.2836850500000000   0.2522749700000000  0.4694603200000000  0.2163149500000000   0.2522749700000000  0.5305396800000000  0.7163149500000000   0.7477250300000000  0.5305396800000000  0.7836850500000000   0.1679363700000000  0.7145832900000000  0.1632412400000000   0.8320636299999999  0.7145832900000000  0.3367587600000000   0.8320636299999999  0.2854167100000000  0.8367587599999999   0.1679363700000000  0.2854167100000000  0.6632412400000001   0.2477250300000000  0.9694603200000000  0.2836850500000000   0.7522749700000000  0.9694603200000000  0.2163149500000000   0.7522749700000000  0.0305396800000000  0.7163149500000000   0.2477250300000000  0.0305396800000000  0.7836850500000000   0.6679363700000001  0.2145832900000000  0.1632412400000000   0.3320636300000000  0.2145832900000000  0.3367587600000000   0.3320636300000000  0.7854167100000000  0.8367587599999999   0.6679363700000001  0.7854167100000000  0.6632412400000001vasp-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     2     5 0.000 0.000 0.000