# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1a4a4430-39f4-4ecc-8705-98f23f516730/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 BiOF / Pnma (62) / materials id 753160](https://mdr.nims.go.jp/datasets/9b874907-6a79-49b1-af0d-ff322cc6aae4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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>  48</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 Bi O F   1.0     6.2363309899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.7466758699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2396896100000001 Bi O F   4   4   4Direct   0.2208830900000000  0.2500000000000000  0.9082939700000000   0.2791169100000000  0.7500000000000000  0.4082939700000000   0.7208830900000001  0.2500000000000000  0.5917060300000000   0.7791169099999999  0.7500000000000000  0.0917060300000000   0.1400970000000000  0.7500000000000000  0.0693521800000000   0.3599030000000000  0.2500000000000000  0.5693521800000000   0.6400970000000000  0.7500000000000000  0.4306478200000000   0.8599030000000000  0.2500000000000000  0.9306478200000000   0.0422180300000000  0.7500000000000000  0.6664930200000000   0.4577819700000000  0.2500000000000000  0.1664930200000000   0.5422180300000000  0.7500000000000000  0.8335069800000000   0.9577819700000000  0.2500000000000000  0.3335069800000000vasp-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     5     3 0.000 0.000 0.000