# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4906450c-117c-4335-87c3-27987c6e8df4/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 Ho3Se4O12F / P6_3mc (186) / materials id 561124](https://mdr.nims.go.jp/datasets/0f54b08f-66ff-4ef7-a468-df5bb93d97e8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_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 Ho Se O F   1.0    10.3028122399999997    0.0000000000000000    0.0000000000000000    -5.1514061199999999    8.9224971400000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7085219000000000 Ho Se O F   6   8  24   2Direct   0.0769530700000000  0.5384765400000000  0.7961201800000000   0.4615234600000000  0.5384765400000000  0.7961201800000000   0.5384765400000000  0.4615234600000000  0.2961201800000000   0.9230469300000000  0.4615234600000000  0.2961201800000000   0.4615234600000000  0.9230469300000000  0.7961201800000000   0.5384765400000000  0.0769530700000000  0.2961201800000000   0.3094900800000000  0.1547450400000000  0.0655143900000000   0.8452549600000000  0.6905099200000000  0.0655143900000000   0.3333333300000000  0.6666666700000000  0.2356995800000000   0.8452549600000000  0.1547450400000000  0.0655143900000000   0.6905099200000000  0.8452549600000000  0.5655143899999999   0.6666666700000000  0.3333333300000000  0.7356995800000000   0.1547450400000000  0.3094900800000000  0.5655143899999999   0.1547450400000000  0.8452549600000000  0.5655143899999999   0.3370186500000000  0.9194965300000000  0.4922194000000000   0.9194965300000000  0.5824778900000001  0.9922194000000000   0.4196978100000000  0.5803021900000001  0.1189464700000000   0.3370186500000000  0.4175221100000000  0.4922194000000000   0.6321884099999999  0.8160942000000000  0.8089331200000001   0.4196978100000000  0.8393956100000000  0.1189464700000000   0.1839058000000000  0.3678115900000000  0.8089331200000001   0.6629813500000000  0.0805034700000000  0.9922194000000000   0.8393956100000000  0.4196978100000000  0.6189464700000000   0.4175221100000000  0.0805034700000000  0.9922194000000000   0.3678115900000000  0.1839058000000000  0.3089331200000000   0.5803021900000001  0.1606043900000000  0.6189464700000000   0.6629813500000000  0.5824778900000001  0.9922194000000000   0.5803021900000001  0.4196978100000000  0.6189464700000000   0.8160942000000000  0.1839058000000000  0.3089331200000000   0.5824778900000001  0.6629813500000000  0.4922194000000000   0.8160942000000000  0.6321884099999999  0.3089331200000000   0.0805034700000000  0.6629813500000000  0.4922194000000000   0.1606043900000000  0.5803021900000001  0.1189464700000000   0.1839058000000000  0.8160942000000000  0.8089331200000001   0.9194965300000000  0.3370186500000000  0.9922194000000000   0.0805034700000000  0.4175221100000000  0.4922194000000000   0.4175221100000000  0.3370186500000000  0.9922194000000000   0.5824778900000001  0.9194965300000000  0.4922194000000000   0.6666666700000000  0.3333333300000000  0.2474715700000000   0.3333333300000000  0.6666666700000000  0.7474715700000000vasp-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