# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a938f25c-ce14-496c-9bbf-802f85bfb98b/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 Dy3Se4O12F / P6_3mc (186) / materials id 555217](https://mdr.nims.go.jp/datasets/eb987d69-ce3e-485a-bd1f-72939d78415d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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>   4</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 Dy Se O F   1.0    10.3322904999999992    0.0000000000000000    0.0000000000000000    -5.1661452499999996    8.9480260600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7487233299999998 Dy Se O F   6   8  24   2Direct   0.4616238900000000  0.9232477800000000  0.3160626400000000   0.0767522200000000  0.5383761100000000  0.3160626400000000   0.5383761100000000  0.4616238900000000  0.8160626400000000   0.4616238900000000  0.5383761100000000  0.3160626400000000   0.5383761100000000  0.0767522200000000  0.8160626400000000   0.9232477800000000  0.4616238900000000  0.8160626400000000   0.6902127499999999  0.8451063800000000  0.0855409700000000   0.1548936200000000  0.8451063800000000  0.0855409700000000   0.8451063800000000  0.6902127499999999  0.5855409700000000   0.8451063800000000  0.1548936200000000  0.5855409700000000   0.3333333300000000  0.6666666700000000  0.7551168300000000   0.3097872500000000  0.1548936200000000  0.5855409700000000   0.6666666700000000  0.3333333300000000  0.2551168300000000   0.1548936200000000  0.3097872500000000  0.0855409700000000   0.4173137800000000  0.0806932600000000  0.5123394700000000   0.1838215000000000  0.3676430100000000  0.3277121300000000   0.8161785000000000  0.1838215000000000  0.8277121300000000   0.6633794800000000  0.0806932600000000  0.5123394700000000   0.5826862200000000  0.9193067400000000  0.0123394700000000   0.6633794800000000  0.5826862200000000  0.5123394700000000   0.8161785000000000  0.6323569900000000  0.8277121300000000   0.0806932600000000  0.4173137800000000  0.0123394700000000   0.4194824700000000  0.5805175300000001  0.6391726900000000   0.4173137800000000  0.3366205200000000  0.5123394700000000   0.5805175300000001  0.1610350400000000  0.1391726900000000   0.4194824700000000  0.8389649600000000  0.6391726900000000   0.3366205200000000  0.4173137800000000  0.0123394700000000   0.5805175300000001  0.4194824700000000  0.1391726900000000   0.8389649600000000  0.4194824700000000  0.1391726900000000   0.5826862200000000  0.6633794800000000  0.0123394700000000   0.6323569900000000  0.8161785000000000  0.3277121300000000   0.9193067400000000  0.5826862200000000  0.5123394700000000   0.1838215000000000  0.8161785000000000  0.3277121300000000   0.3366205200000000  0.9193067400000000  0.0123394700000000   0.9193067400000000  0.3366205200000000  0.5123394700000000   0.3676430100000000  0.1838215000000000  0.8277121300000000   0.0806932600000000  0.6633794800000000  0.0123394700000000   0.1610350400000000  0.5805175300000001  0.6391726900000000   0.6666666700000000  0.3333333300000000  0.7676711600000000   0.3333333300000000  0.6666666700000000  0.2676711600000000vasp-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     3 0.000 0.000 0.000