# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9dc0eece-7a31-4eab-8f88-fce6cf9eb6e7/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 HoHSe / P-6m2 (187) / materials id 24012](https://mdr.nims.go.jp/datasets/e94eb60f-bf97-4de8-8eda-b511dd51821e)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P-6m2"  number: 187  Hall_symbol: "P -6 2"supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     3.761608170000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.880804080000000,     3.257648230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.822610450000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: Se # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 78.960000  - symbol: Ho # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 164.930320  reciprocal_lattice: # without 2pi  - [     0.265843744166474,     0.153484957051603,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.306969914919267,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.261601335809669 ] # c*unit_cell:  lattice:  - [     3.761608170000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.880804080000000,     3.257648230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.822610450000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Ho # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 3supercell:  lattice:  - [    15.046432680000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.523216320000000,    13.030592920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.467831350000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: Se # 49    coordinates: [  0.083333332500000,  0.166666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.333333332500000,  0.166666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.583333332500000,  0.166666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.833333332500000,  0.166666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 53    coordinates: [  0.083333332500000,  0.416666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 54    coordinates: [  0.333333332500000,  0.416666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 55    coordinates: [  0.583333332500000,  0.416666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 56    coordinates: [  0.833333332500000,  0.416666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 57    coordinates: [  0.083333332500000,  0.666666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 58    coordinates: [  0.333333332500000,  0.666666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 59    coordinates: [  0.583333332500000,  0.666666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 60    coordinates: [  0.833333332500000,  0.666666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 61    coordinates: [  0.083333332500000,  0.916666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 62    coordinates: [  0.333333332500000,  0.916666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 63    coordinates: [  0.583333332500000,  0.916666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 64    coordinates: [  0.833333332500000,  0.916666667500000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 65    coordinates: [  0.083333332500000,  0.166666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 66    coordinates: [  0.333333332500000,  0.166666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 67    coordinates: [  0.583333332500000,  0.166666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 68    coordinates: [  0.833333332500000,  0.166666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 69    coordinates: [  0.083333332500000,  0.416666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 70    coordinates: [  0.333333332500000,  0.416666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 71    coordinates: [  0.583333332500000,  0.416666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 72    coordinates: [  0.833333332500000,  0.416666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 73    coordinates: [  0.083333332500000,  0.666666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 74    coordinates: [  0.333333332500000,  0.666666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 75    coordinates: [  0.583333332500000,  0.666666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 76    coordinates: [  0.833333332500000,  0.666666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 77    coordinates: [  0.083333332500000,  0.916666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 78    coordinates: [  0.333333332500000,  0.916666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 79    coordinates: [  0.583333332500000,  0.916666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 80    coordinates: [  0.833333332500000,  0.916666667500000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 81    coordinates: [  0.083333332500000,  0.166666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 82    coordinates: [  0.333333332500000,  0.166666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 83    coordinates: [  0.583333332500000,  0.166666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 84    coordinates: [  0.833333332500000,  0.166666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 85    coordinates: [  0.083333332500000,  0.416666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 86    coordinates: [  0.333333332500000,  0.416666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 87    coordinates: [  0.583333332500000,  0.416666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 88    coordinates: [  0.833333332500000,  0.416666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 89    coordinates: [  0.083333332500000,  0.666666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 90    coordinates: [  0.333333332500000,  0.666666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 91    coordinates: [  0.583333332500000,  0.666666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 92    coordinates: [  0.833333332500000,  0.666666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 93    coordinates: [  0.083333332500000,  0.916666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 94    coordinates: [  0.333333332500000,  0.916666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 95    coordinates: [  0.583333332500000,  0.916666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 96    coordinates: [  0.833333332500000,  0.916666667500000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Ho # 97    coordinates: [  0.166666667500000,  0.083333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 98    coordinates: [  0.416666667500000,  0.083333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 99    coordinates: [  0.666666667500000,  0.083333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 100    coordinates: [  0.916666667500000,  0.083333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 101    coordinates: [  0.166666667500000,  0.333333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 102    coordinates: [  0.416666667500000,  0.333333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 103    coordinates: [  0.666666667500000,  0.333333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 104    coordinates: [  0.916666667500000,  0.333333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 105    coordinates: [  0.166666667500000,  0.583333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 106    coordinates: [  0.416666667500000,  0.583333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 107    coordinates: [  0.666666667500000,  0.583333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 108    coordinates: [  0.916666667500000,  0.583333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 109    coordinates: [  0.166666667500000,  0.833333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 110    coordinates: [  0.416666667500000,  0.833333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 111    coordinates: [  0.666666667500000,  0.833333332500000,  0.166666666666667 ]    mass: 164.930320    reduced_to: 97  - 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symbol: Ho # 128    coordinates: [  0.916666667500000,  0.833333332500000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 129    coordinates: [  0.166666667500000,  0.083333332500000,  0.833333333333333 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 130    coordinates: [  0.416666667500000,  0.083333332500000,  0.833333333333333 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 131    coordinates: [  0.666666667500000,  0.083333332500000,  0.833333333333333 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 132    coordinates: [  0.916666667500000,  0.083333332500000,  0.833333333333333 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 133    coordinates: [  0.166666667500000,  0.333333332500000,  0.833333333333333 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 134    coordinates: [  0.416666667500000,  0.333333332500000,  0.833333333333333 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 135    coordinates: [  0.666666667500000,  0.333333332500000,  0.833333333333333 ]    mass: 164.930320    reduced_to: 97  - 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