# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd569c3a-c0bb-43bb-9507-72df2f757a6e/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 Bi3O2F5 / P2/c (13) / materials id 759985](https://mdr.nims.go.jp/datasets/0e4146d8-e99d-4610-a566-e708f1502645)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</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 Bi O F   1.0    13.3378351599999991    0.0000000000000000    0.0414355400000000     0.0000000000000000    5.8933246900000000    0.0000000000000000    -2.5388999200000000    0.0000000000000000    7.6702489099999998 Bi O F  12   8  20Direct   0.0000000000000000  0.4311332600000000  0.7500000000000000   0.0000000000000000  0.5688667400000000  0.2500000000000000   0.8570409800000001  0.0220238900000000  0.4226264400000000   0.7095952300000000  0.4674764200000000  0.5825238900000000   0.8570409800000001  0.9779761100000000  0.9226264400000000   0.7095952300000000  0.5325235800000000  0.0825238900000000   0.5000000000000000  0.9804644200000000  0.2500000000000000   0.5000000000000000  0.0195355800000000  0.7500000000000000   0.2904047700000000  0.4674764200000000  0.9174761100000000   0.1429590200000000  0.0220238900000000  0.0773735600000000   0.2904047700000000  0.5325235800000000  0.4174761100000000   0.1429590200000000  0.9779761100000000  0.5773735600000001   0.9969858500000000  0.2202712400000000  0.9797661600000001   0.9969858500000000  0.7797287600000000  0.4797661600000000   0.8435383800000000  0.2382048700000000  0.6667600300000001   0.8435383800000000  0.7617951300000000  0.1667600300000000   0.1564616200000000  0.2382048700000000  0.8332399699999999   0.1564616200000000  0.7617951300000000  0.3332399700000000   0.0030141500000000  0.2202712400000000  0.5202338399999999   0.0030141500000000  0.7797287600000000  0.0202338400000000   0.8359269499999999  0.7730937200000000  0.6341972300000001   0.8359269499999999  0.2269062800000000  0.1341972300000000   0.7961861900000000  0.4500111400000000  0.3707160900000000   0.6520716700000000  0.1600326100000000  0.4108759700000000   0.7961861900000000  0.5499888600000000  0.8707160899999999   0.6348988300000000  0.7173199000000000  0.2648056700000000   0.6520716700000000  0.8399673900000000  0.9108759700000000   0.6348988300000000  0.2826801000000000  0.7648056700000000   0.5501525500000000  0.2011916800000000  0.0491830500000000   0.4498474500000000  0.2011916800000000  0.4508169500000000   0.5501525500000000  0.7988083200000000  0.5491830500000000   0.4498474500000000  0.7988083200000000  0.9508169500000000   0.3651011700000000  0.7173199000000000  0.2351943300000000   0.3479283300000000  0.1600326100000000  0.0891240300000000   0.3651011700000000  0.2826801000000000  0.7351943300000000   0.2038138100000000  0.4500111400000000  0.1292839100000000   0.3479283300000000  0.8399673900000000  0.5891240300000000   0.2038138100000000  0.5499888600000000  0.6292839100000001   0.1640730500000000  0.7730937200000000  0.8658027699999999   0.1640730500000000  0.2269062800000000  0.3658027700000000vasp-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     3     2 0.000 0.000 0.000