# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d2e9ced1-0e38-4fd3-9720-be7c9d9fbc95/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 / Pnma (62) / materials id 760188](https://mdr.nims.go.jp/datasets/71396c9a-8fa9-46d4-8eb1-b781b8da07a9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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/POSCAR-unitcell Nb O F   1.0    15.8242071600000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4822453299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.8314182699999999 Nb O F  12  28   4Direct   0.0403601800000000  0.7500000000000000  0.5332705700000000   0.1662856200000000  0.4458588500000000  0.5013379600000001   0.1662856200000000  0.0541411500000000  0.5013379600000001   0.3337143800000000  0.9458588500000000  0.0013379600000000   0.3337143800000000  0.5541411500000000  0.0013379600000000   0.4596398200000000  0.2500000000000000  0.0332705700000000   0.5403601800000000  0.7500000000000000  0.9667294300000000   0.6662856200000000  0.4458588500000000  0.9986620400000000   0.6662856200000000  0.0541411500000000  0.9986620400000000   0.8337143800000000  0.9458588500000000  0.4986620400000000   0.8337143800000000  0.5541411500000000  0.4986620400000000   0.9596398200000000  0.2500000000000000  0.4667294300000000   0.0282695800000000  0.7500000000000000  0.0139458900000000   0.0618939500000000  0.3753757500000000  0.4945353000000000   0.0618939500000000  0.1246242500000000  0.4945353000000000   0.1223760600000000  0.8872442600000000  0.5068343700000000   0.1223760600000000  0.6127557400000000  0.5068343700000000   0.2036058500000000  0.0477438200000000  0.0024495700000000   0.2036058500000000  0.4522561800000000  0.0024495700000000   0.2963941500000000  0.9522561800000000  0.5024495700000000   0.2963941500000000  0.5477438200000000  0.5024495700000000   0.3776239400000000  0.3872442600000000  0.0068343700000000   0.3776239400000000  0.1127557400000000  0.0068343700000000   0.4381060500000000  0.8753757500000000  0.9945353000000000   0.4381060500000000  0.6246242500000000  0.9945353000000000   0.4717304200000000  0.2500000000000000  0.5139458900000000   0.5282695800000000  0.7500000000000000  0.4860541100000000   0.5618939500000000  0.3753757500000000  0.0054647000000000   0.5618939500000000  0.1246242500000000  0.0054647000000000   0.6223760600000000  0.8872442600000000  0.9931656300000000   0.6223760600000000  0.6127557400000000  0.9931656300000000   0.7036058500000000  0.4522561800000000  0.4975504300000000   0.7036058500000000  0.0477438200000000  0.4975504300000000   0.7963941500000000  0.9522561800000000  0.9975504300000000   0.7963941500000000  0.5477438200000000  0.9975504300000000   0.8776239400000000  0.3872442600000000  0.4931656300000000   0.8776239400000000  0.1127557400000000  0.4931656300000000   0.9381060500000000  0.8753757500000000  0.5054647000000000   0.9381060500000000  0.6246242500000000  0.5054647000000000   0.9717304200000000  0.2500000000000000  0.9860541100000000   0.2117836200000000  0.2500000000000000  0.5051589300000000   0.2882163800000000  0.7500000000000000  0.0051589300000000   0.7117836200000001  0.2500000000000000  0.9948410700000000   0.7882163799999999  0.7500000000000000  0.4948410700000000vasp-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     1     2     5 0.000 0.000 0.000