# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/77490718-dcff-49af-b1cd-631ac751e76f/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 NbO2F / Imma (74) / materials id 673845](https://mdr.nims.go.jp/datasets/b481ffc5-c44b-4138-b6a9-9164bef035c2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Nb O F   1.0     7.6922387399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.0322910900000011    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7089209099999998 Nb O F  12  24  12Direct   0.5000000000000000  0.0826557000000000  0.7702431600000000   0.0000000000000000  0.0826557000000000  0.7297568400000001   0.0000000000000000  0.9173443000000000  0.2702431600000000   0.5000000000000000  0.9173443000000000  0.2297568400000000   0.5000000000000000  0.7500000000000000  0.6820419200000001   0.0000000000000000  0.7500000000000000  0.8179580800000000   0.0000000000000000  0.5826557000000000  0.2702431600000000   0.5000000000000000  0.5826557000000000  0.2297568400000000   0.5000000000000000  0.4173443000000000  0.7702431600000000   0.0000000000000000  0.4173443000000000  0.7297568400000001   0.0000000000000000  0.2500000000000000  0.1820419200000000   0.5000000000000000  0.2500000000000000  0.3179580800000000   0.2500000000000000  0.0795135100000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.0795135100000000  0.7500000000000000   0.7500000000000000  0.9204864900000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.8334472900000001  0.4732355800000000   0.2500000000000000  0.9204864900000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.8334472900000001  0.0267644200000000   0.0000000000000000  0.6665527099999999  0.0267644200000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.6665527099999999  0.4732355800000000   0.7500000000000000  0.5795135100000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.5795135100000000  0.2500000000000000   0.2500000000000000  0.4204864900000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.3334472900000000  0.9732355800000000   0.7500000000000000  0.4204864900000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.3334472900000000  0.5267644200000000   0.5000000000000000  0.1665527100000000  0.5267644200000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.1665527100000000  0.9732355800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.8351293300000000  0.9840021100000000   0.0000000000000000  0.8351293300000000  0.5159978900000000   0.0000000000000000  0.6648706700000000  0.5159978900000000   0.5000000000000000  0.6648706700000000  0.9840021100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.3351293300000000  0.4840021100000000   0.5000000000000000  0.3351293300000000  0.0159978900000000   0.5000000000000000  0.1648706700000000  0.0159978900000000   0.0000000000000000  0.1648706700000000  0.4840021100000000vasp-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     1     3 0.000 0.000 0.000