# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7026f291-df1b-427a-bed9-ab19c3ffad4d/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 PrOF / R-3m (166) / materials id 769173](https://mdr.nims.go.jp/datasets/87293d24-33d6-4063-acd3-52a3b857de33)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</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 Pr O F   1.0     3.9726863200000002    0.0000000000000000    0.0000000000000000    -1.9863431600000001    3.4404472799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.7893609700000006 Pr O F   6   6   6Direct   0.3333333300000000  0.6666666700000000  0.4247109500000000   0.6666666700000000  0.3333333300000000  0.5752890500000001   0.0000000000000000  0.0000000000000000  0.7580442800000000   0.3333333300000000  0.6666666700000000  0.9086223800000000   0.6666666700000000  0.3333333300000000  0.0913776200000000   0.0000000000000000  0.0000000000000000  0.2419557200000000   0.3333333300000000  0.6666666700000000  0.5447295000000000   0.6666666700000000  0.3333333300000000  0.4552705000000000   0.0000000000000000  0.0000000000000000  0.8780628400000000   0.3333333300000000  0.6666666700000000  0.7886038300000000   0.6666666700000000  0.3333333300000000  0.2113961700000000   0.0000000000000000  0.0000000000000000  0.1219371600000000   0.0000000000000000  0.0000000000000000  0.6298961700000000   0.0000000000000000  0.0000000000000000  0.3701038300000000   0.6666666700000000  0.3333333300000000  0.9632295100000000   0.6666666700000000  0.3333333300000000  0.7034371600000000   0.3333333300000000  0.6666666700000000  0.2965628400000000   0.3333333300000000  0.6666666700000000  0.0367704900000000vasp-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     6     6     1 0.000 0.000 0.000