# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/098b71f3-fb83-445b-b329-1a29fdf9bb04/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 / Pnma (62) / materials id 759405](https://mdr.nims.go.jp/datasets/4a60c06b-2b92-4beb-82e4-a14ac23bead9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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     5.6358536800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.6121216800000013    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8551754400000000 Bi O F  12   8  20Direct   0.8070286100000000  0.5983292000000000  0.4640819900000000   0.8070286100000000  0.9016708000000000  0.4640819900000000   0.7431944900000000  0.7500000000000000  0.0368737100000000   0.7568055100000000  0.2500000000000000  0.5368737099999998   0.6929713900000001  0.0983292000000000  0.9640819900000001   0.6929713900000001  0.4016708000000000  0.9640819900000001   0.3070286100000000  0.9016708000000000  0.0359180100000000   0.3070286100000000  0.5983292000000000  0.0359180100000000   0.2431944900000000  0.7500000000000000  0.4631262900000000   0.2568055100000000  0.2500000000000000  0.9631262900000001   0.1929713900000000  0.4016708000000000  0.5359180099999998   0.1929713900000000  0.0983292000000000  0.5359180099999998   0.9770295600000000  0.1701952200000000  0.7735457700000000   0.9770295600000000  0.3298047800000000  0.7735457700000000   0.5229704399999999  0.8298047800000000  0.2735457700000000   0.5229704399999999  0.6701952200000000  0.2735457700000000   0.4770295600000000  0.1701952200000000  0.7264542300000000   0.4770295600000000  0.3298047800000000  0.7264542300000000   0.0229704400000000  0.6701952200000000  0.2264542300000000   0.0229704400000000  0.8298047800000000  0.2264542300000000   0.8367651400000000  0.7500000000000000  0.5930142300000000   0.9146141200000000  0.0184203600000000  0.7171926500000000   0.9146141200000000  0.4815796400000000  0.7171926500000000   0.8443676300000000  0.1282646900000000  0.3393550800000000   0.8443676300000000  0.3717353100000000  0.3393550800000000   0.6556323700000000  0.8717353100000000  0.8393550800000000   0.6556323700000000  0.6282646900000000  0.8393550800000000   0.5853858800000000  0.5184203600000000  0.2171926500000000   0.5853858800000000  0.9815796400000000  0.2171926500000000   0.6632348600000000  0.2500000000000000  0.0930142300000000   0.3367651400000000  0.7500000000000000  0.9069857700000000   0.4146141200000000  0.0184203600000000  0.7828073500000000   0.4146141200000000  0.4815796400000000  0.7828073500000000   0.3443676300000000  0.3717353100000000  0.1606449200000000   0.3443676300000000  0.1282646900000000  0.1606449200000000   0.1556323700000000  0.6282646900000000  0.6606449200000000   0.1556323700000000  0.8717353100000000  0.6606449200000000   0.0853858800000000  0.9815796400000000  0.2828073500000000   0.0853858800000000  0.5184203600000000  0.2828073500000000   0.1632348600000000  0.2500000000000000  0.4069857700000000vasp-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     1     3 0.000 0.000 0.000