# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f760352f-9598-4070-b38e-3d8d41e62ef9/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 NbOF3 / P4_2/mnm (136) / materials id 753785](https://mdr.nims.go.jp/datasets/d3f48559-847f-4caf-87a2-eac80b33be8c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  12</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</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     8.8267408599999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8267408599999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.8314008500000001 Nb O F   4   4  12Direct   0.6383896099999999  0.3616103900000000  0.5000000000000000   0.1383896100000000  0.1383896100000000  0.0000000000000000   0.8616103900000001  0.8616103900000001  0.0000000000000000   0.3616103900000000  0.6383896099999999  0.5000000000000000   0.6203693000000000  0.3796307000000000  0.0000000000000000   0.1203693000000000  0.1203693000000000  0.5000000000000000   0.8796307000000000  0.8796307000000000  0.5000000000000000   0.3796307000000000  0.6203693000000000  0.0000000000000000   0.4012386100000000  0.4012386100000000  0.5000000000000000   0.8481568300000000  0.3843416500000000  0.5000000000000000   0.1156583500000000  0.3481568300000000  0.0000000000000000   0.6156583500000000  0.1518431700000000  0.5000000000000000   0.3481568300000000  0.1156583500000000  0.0000000000000000   0.9012386100000001  0.0987613900000000  0.0000000000000000   0.0987613900000000  0.9012386100000001  0.0000000000000000   0.6518431700000000  0.8843416500000000  0.0000000000000000   0.3843416500000000  0.8481568300000000  0.5000000000000000   0.8843416500000000  0.6518431700000000  0.0000000000000000   0.1518431700000000  0.6156583500000000  0.5000000000000000   0.5987613899999999  0.5987613899999999  0.5000000000000000vasp-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     2     2     5 0.000 0.000 0.000