# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/119cab18-8d28-44e1-ad8a-c78bcc9172a8/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

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    10.302812240000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.151406120000000,     8.922497140000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.708521900000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.076953070000000,  0.538476540000000,  0.796120180000000 ]    mass: 164.930320  - symbol: Ho # 2    coordinates: [  0.461523460000000,  0.538476540000000,  0.796120180000000 ]    mass: 164.930320  - symbol: Ho # 3    coordinates: [  0.538476540000000,  0.461523460000000,  0.296120180000000 ]    mass: 164.930320  - symbol: Ho # 4    coordinates: [  0.923046930000000,  0.461523460000000,  0.296120180000000 ]    mass: 164.930320  - symbol: Ho # 5    coordinates: [  0.461523460000000,  0.923046930000000,  0.796120180000000 ]    mass: 164.930320  - symbol: Ho # 6    coordinates: [  0.538476540000000,  0.076953070000000,  0.296120180000000 ]    mass: 164.930320  - symbol: Se # 7    coordinates: [  0.309490080000000,  0.154745040000000,  0.065514390000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.845254960000000,  0.690509920000000,  0.065514390000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.235699580000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.845254960000000,  0.154745040000000,  0.065514390000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.690509920000000,  0.845254960000000,  0.565514390000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.735699580000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.154745040000000,  0.309490080000000,  0.565514390000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.154745040000000,  0.845254960000000,  0.565514390000000 ]    mass: 78.960000  - symbol: O  # 15    coordinates: [  0.337018650000000,  0.919496530000000,  0.492219400000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.919496530000000,  0.582477890000000,  0.992219400000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.419697810000000,  0.580302190000000,  0.118946470000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.337018650000000,  0.417522110000000,  0.492219400000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.632188410000000,  0.816094200000000,  0.808933120000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.419697810000000,  0.839395610000000,  0.118946470000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.183905800000000,  0.367811590000000,  0.808933120000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.662981350000000,  0.080503470000000,  0.992219400000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.839395610000000,  0.419697810000000,  0.618946470000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.417522110000000,  0.080503470000000,  0.992219400000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.367811590000000,  0.183905800000000,  0.308933120000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.580302190000000,  0.160604390000000,  0.618946470000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.662981350000000,  0.582477890000000,  0.992219400000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.580302190000000,  0.419697810000000,  0.618946470000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.816094200000000,  0.183905800000000,  0.308933120000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.582477890000000,  0.662981350000000,  0.492219400000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.816094200000000,  0.632188410000000,  0.308933120000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.080503470000000,  0.662981350000000,  0.492219400000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.160604390000000,  0.580302190000000,  0.118946470000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.183905800000000,  0.816094200000000,  0.808933120000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.919496530000000,  0.337018650000000,  0.992219400000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.080503470000000,  0.417522110000000,  0.492219400000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.417522110000000,  0.337018650000000,  0.992219400000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.582477890000000,  0.919496530000000,  0.492219400000000 ]    mass: 15.999400  - symbol: F  # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.247471570000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.747471570000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.097060877817181,     0.056038123874366,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.112076247748733,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.149064132890436 ] # c*unit_cell:  lattice:  - [    10.302812240000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.151406120000000,     8.922497140000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.708521900000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.076953070000000,  0.538476540000000,  0.796120180000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.461523460000000,  0.538476540000000,  0.796120180000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 3    coordinates: [  0.538476540000000,  0.461523460000000,  0.296120180000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.923046930000000,  0.461523460000000,  0.296120180000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 5    coordinates: [  0.461523460000000,  0.923046930000000,  0.796120180000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 6    coordinates: [  0.538476540000000,  0.076953070000000,  0.296120180000000 ]    mass: 164.930320    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.309490080000000,  0.154745040000000,  0.065514390000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.845254960000000,  0.690509920000000,  0.065514390000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.235699580000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.845254960000000,  0.154745040000000,  0.065514390000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.690509920000000,  0.845254960000000,  0.565514390000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.735699580000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.154745040000000,  0.309490080000000,  0.565514390000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.154745040000000,  0.845254960000000,  0.565514390000000 ]    mass: 78.960000    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.337018650000000,  0.919496530000000,  0.492219400000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.919496530000000,  0.582477890000000,  0.992219400000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.419697810000000,  0.580302190000000,  0.118946470000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.337018650000000,  0.417522110000000,  0.492219400000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.632188410000000,  0.816094200000000,  0.808933120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.419697810000000,  0.839395610000000,  0.118946470000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.183905800000000,  0.367811590000000,  0.808933120000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.662981350000000,  0.080503470000000,  0.992219400000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.839395610000000,  0.419697810000000,  0.618946470000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.417522110000000,  0.080503470000000,  0.992219400000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.367811590000000,  0.183905800000000,  0.308933120000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.580302190000000,  0.160604390000000,  0.618946470000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.662981350000000,  0.582477890000000,  0.992219400000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.580302190000000,  0.419697810000000,  0.618946470000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.816094200000000,  0.183905800000000,  0.308933120000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.582477890000000,  0.662981350000000,  0.492219400000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.816094200000000,  0.632188410000000,  0.308933120000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.080503470000000,  0.662981350000000,  0.492219400000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.160604390000000,  0.580302190000000,  0.118946470000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.183905800000000,  0.816094200000000,  0.808933120000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.919496530000000,  0.337018650000000,  0.992219400000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.080503470000000,  0.417522110000000,  0.492219400000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.417522110000000,  0.337018650000000,  0.992219400000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.582477890000000,  0.919496530000000,  0.492219400000000 ]    mass: 15.999400    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.247471570000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.747471570000000 ]    mass: 18.998403    reduced_to: 40supercell:  lattice:  - [    10.302812240000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.151406120000000,     8.922497140000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.417043800000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.076953070000000,  0.538476540000000,  0.398060090000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.076953070000000,  0.538476540000000,  0.898060090000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 3    coordinates: [  0.461523460000000,  0.538476540000000,  0.398060090000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.461523460000000,  0.538476540000000,  0.898060090000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 5    coordinates: [  0.538476540000000,  0.461523460000000,  0.148060090000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 6    coordinates: [  0.538476540000000,  0.461523460000000,  0.648060090000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 7    coordinates: [  0.923046930000000,  0.461523460000000,  0.148060090000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 8    coordinates: [  0.923046930000000,  0.461523460000000,  0.648060090000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 9    coordinates: [  0.461523460000000,  0.923046930000000,  0.398060090000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 10    coordinates: [  0.461523460000000,  0.923046930000000,  0.898060090000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 11    coordinates: [  0.538476540000000,  0.076953070000000,  0.148060090000000 ]    mass: 164.930320    reduced_to: 11  - symbol: Ho # 12    coordinates: [  0.538476540000000,  0.076953070000000,  0.648060090000000 ]    mass: 164.930320    reduced_to: 11  - symbol: Se # 13    coordinates: [  0.309490080000000,  0.154745040000000,  0.032757195000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.309490080000000,  0.154745040000000,  0.532757195000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 15    coordinates: [  0.845254960000000,  0.690509920000000,  0.032757195000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.845254960000000,  0.690509920000000,  0.532757195000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.117849790000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.617849790000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.845254960000000,  0.154745040000000,  0.032757195000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.845254960000000,  0.154745040000000,  0.532757195000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 21    coordinates: [  0.690509920000000,  0.845254960000000,  0.282757195000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.690509920000000,  0.845254960000000,  0.782757195000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.367849790000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.867849790000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 25    coordinates: [  0.154745040000000,  0.309490080000000,  0.282757195000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.154745040000000,  0.309490080000000,  0.782757195000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.154745040000000,  0.845254960000000,  0.282757195000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.154745040000000,  0.845254960000000,  0.782757195000000 ]    mass: 78.960000    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.337018650000000,  0.919496530000000,  0.246109700000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.337018650000000,  0.919496530000000,  0.746109700000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.919496530000000,  0.582477890000000,  0.496109700000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.919496530000000,  0.582477890000000,  0.996109700000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.419697810000000,  0.580302190000000,  0.059473235000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.419697810000000,  0.580302190000000,  0.559473235000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.337018650000000,  0.417522110000000,  0.246109700000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.337018650000000,  0.417522110000000,  0.746109700000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.632188410000000,  0.816094200000000,  0.404466560000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.632188410000000,  0.816094200000000,  0.904466560000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.419697810000000,  0.839395610000000,  0.059473235000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.419697810000000,  0.839395610000000,  0.559473235000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.183905800000000,  0.367811590000000,  0.404466560000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.183905800000000,  0.367811590000000,  0.904466560000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.662981350000000,  0.080503470000000,  0.496109700000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.662981350000000,  0.080503470000000,  0.996109700000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.839395610000000,  0.419697810000000,  0.309473235000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.839395610000000,  0.419697810000000,  0.809473235000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.417522110000000,  0.080503470000000,  0.496109700000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.417522110000000,  0.080503470000000,  0.996109700000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.367811590000000,  0.183905800000000,  0.154466560000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.367811590000000,  0.183905800000000,  0.654466560000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.580302190000000,  0.160604390000000,  0.309473235000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.580302190000000,  0.160604390000000,  0.809473235000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.662981350000000,  0.582477890000000,  0.496109700000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.662981350000000,  0.582477890000000,  0.996109700000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.580302190000000,  0.419697810000000,  0.309473235000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.580302190000000,  0.419697810000000,  0.809473235000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.816094200000000,  0.183905800000000,  0.154466560000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.816094200000000,  0.183905800000000,  0.654466560000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.582477890000000,  0.662981350000000,  0.246109700000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.582477890000000,  0.662981350000000,  0.746109700000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.816094200000000,  0.632188410000000,  0.154466560000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.816094200000000,  0.632188410000000,  0.654466560000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.080503470000000,  0.662981350000000,  0.246109700000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.080503470000000,  0.662981350000000,  0.746109700000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.160604390000000,  0.580302190000000,  0.059473235000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.160604390000000,  0.580302190000000,  0.559473235000000 ]    mass: 15.999400    reduced_to: 65  - 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