# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/de2b2cb1-a672-4b65-ae20-213a33828b1f/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 Nb3O7F / Cmmm (65) / materials id 753459](https://mdr.nims.go.jp/datasets/9c5de10f-dce3-4cfd-8bb2-0b23d6de3131)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  84</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</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/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 Nb O F   1.0     6.5015140400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7652768000000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.8735393899999999 Nb O F   6  14   2Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.3017285300000000  0.0000000000000000   0.0000000000000000  0.6982714700000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.8017285300000000  0.0000000000000000   0.5000000000000000  0.1982714700000000  0.0000000000000000   0.6916598300000000  0.3536864900000000  0.0000000000000000   0.6916598300000000  0.6463135099999999  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3159107300000000  0.5000000000000000   0.0000000000000000  0.6840892700000001  0.5000000000000000   0.3083401700000000  0.6463135099999999  0.0000000000000000   0.3083401700000000  0.3536864900000000  0.0000000000000000   0.1916598300000000  0.8536864900000000  0.0000000000000000   0.1916598300000000  0.1463135100000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.8159107300000000  0.5000000000000000   0.5000000000000000  0.1840892700000000  0.5000000000000000   0.8083401700000000  0.1463135100000000  0.0000000000000000   0.8083401700000000  0.8536864900000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  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     2     5 0.000 0.000 0.000