# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cbe9f3f8-208a-4183-8851-254bc2509075/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 BNF8 / P-42_1m (113) / materials id 4674](https://mdr.nims.go.jp/datasets/7eafca82-dbc6-4db2-853a-2b36fa086972)

## 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: "P-42_1m"  number: 113  Hall_symbol: "P -4 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.805142370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.805142370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.182425120000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.255882720000000,  0.244117280000000,  0.601828020000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.244117280000000,  0.744117280000000,  0.398171980000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.755882720000000,  0.255882720000000,  0.398171980000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.744117280000000,  0.755882720000000,  0.601828020000000 ]    mass: 10.811000  - symbol: N  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.960480350000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.039519650000000 ]    mass: 14.006700  - symbol: F  # 9    coordinates: [  0.905554990000000,  0.942495370000000,  0.148464860000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.942495370000000,  0.094445010000000,  0.851535140000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.057504630000000,  0.905554990000000,  0.851535140000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.094445010000000,  0.057504630000000,  0.148464860000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.594445010000000,  0.442495370000000,  0.851535140000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.405554990000000,  0.557504630000000,  0.851535140000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.442495370000000,  0.405554990000000,  0.148464860000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.557504630000000,  0.594445010000000,  0.148464860000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.421397350000000,  0.078602650000000,  0.107718930000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.078602650000000,  0.578602650000000,  0.892281070000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.921397350000000,  0.421397350000000,  0.892281070000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.578602650000000,  0.921397350000000,  0.107718930000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.578214370000000,  0.078214370000000,  0.812057020000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.078214370000000,  0.421785630000000,  0.187942980000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.921785630000000,  0.578214370000000,  0.187942980000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.421785630000000,  0.921785630000000,  0.812057020000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.387100720000000,  0.279133230000000,  0.692627290000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.279133230000000,  0.612899280000000,  0.307372710000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.720866770000000,  0.387100720000000,  0.307372710000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.612899280000000,  0.720866770000000,  0.692627290000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.112899280000000,  0.779133230000000,  0.307372710000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.887100720000000,  0.220866770000000,  0.307372710000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.779133230000000,  0.887100720000000,  0.692627290000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.220866770000000,  0.112899280000000,  0.692627290000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.257466120000000,  0.242533880000000,  0.328665400000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.242533880000000,  0.742533880000000,  0.671334600000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.757466120000000,  0.257466120000000,  0.671334600000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.742533880000000,  0.757466120000000,  0.328665400000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.159831800000000,  0.340168200000000,  0.689178260000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.340168200000000,  0.840168200000000,  0.310821740000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.659831800000000,  0.159831800000000,  0.310821740000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.840168200000000,  0.659831800000000,  0.689178260000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.101987300363901,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.101987300363901,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.192959855057201 ] # c*unit_cell:  lattice:  - [     9.805142370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.805142370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.182425120000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.255882720000000,  0.244117280000000,  0.601828020000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.244117280000000,  0.744117280000000,  0.398171980000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.755882720000000,  0.255882720000000,  0.398171980000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.744117280000000,  0.755882720000000,  0.601828020000000 ]    mass: 10.811000    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.960480350000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.039519650000000 ]    mass: 14.006700    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.905554990000000,  0.942495370000000,  0.148464860000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.942495370000000,  0.094445010000000,  0.851535140000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.057504630000000,  0.905554990000000,  0.851535140000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.094445010000000,  0.057504630000000,  0.148464860000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.594445010000000,  0.442495370000000,  0.851535140000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.405554990000000,  0.557504630000000,  0.851535140000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.442495370000000,  0.405554990000000,  0.148464860000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.557504630000000,  0.594445010000000,  0.148464860000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.421397350000000,  0.078602650000000,  0.107718930000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.078602650000000,  0.578602650000000,  0.892281070000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.921397350000000,  0.421397350000000,  0.892281070000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.578602650000000,  0.921397350000000,  0.107718930000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.578214370000000,  0.078214370000000,  0.812057020000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.078214370000000,  0.421785630000000,  0.187942980000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.921785630000000,  0.578214370000000,  0.187942980000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.421785630000000,  0.921785630000000,  0.812057020000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.387100720000000,  0.279133230000000,  0.692627290000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.279133230000000,  0.612899280000000,  0.307372710000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.720866770000000,  0.387100720000000,  0.307372710000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.612899280000000,  0.720866770000000,  0.692627290000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.112899280000000,  0.779133230000000,  0.307372710000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.887100720000000,  0.220866770000000,  0.307372710000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.779133230000000,  0.887100720000000,  0.692627290000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.220866770000000,  0.112899280000000,  0.692627290000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.257466120000000,  0.242533880000000,  0.328665400000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.242533880000000,  0.742533880000000,  0.671334600000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.757466120000000,  0.257466120000000,  0.671334600000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.742533880000000,  0.757466120000000,  0.328665400000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.159831800000000,  0.340168200000000,  0.689178260000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.340168200000000,  0.840168200000000,  0.310821740000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.659831800000000,  0.159831800000000,  0.310821740000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.840168200000000,  0.659831800000000,  0.689178260000000 ]    mass: 18.998403    reduced_to: 40supercell:  lattice:  - [     9.805142370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.805142370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.364850240000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.255882720000000,  0.244117280000000,  0.300914010000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.255882720000000,  0.244117280000000,  0.800914010000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.244117280000000,  0.744117280000000,  0.199085990000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.244117280000000,  0.744117280000000,  0.699085990000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.755882720000000,  0.255882720000000,  0.199085990000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.755882720000000,  0.255882720000000,  0.699085990000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.744117280000000,  0.755882720000000,  0.300914010000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.744117280000000,  0.755882720000000,  0.800914010000000 ]    mass: 10.811000    reduced_to: 7  - symbol: N  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.480240175000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.980240175000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.019759825000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.519759825000000 ]    mass: 14.006700    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.905554990000000,  0.942495370000000,  0.074232430000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.905554990000000,  0.942495370000000,  0.574232430000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.942495370000000,  0.094445010000000,  0.425767570000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.942495370000000,  0.094445010000000,  0.925767570000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.057504630000000,  0.905554990000000,  0.425767570000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.057504630000000,  0.905554990000000,  0.925767570000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.094445010000000,  0.057504630000000,  0.074232430000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.094445010000000,  0.057504630000000,  0.574232430000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.594445010000000,  0.442495370000000,  0.425767570000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.594445010000000,  0.442495370000000,  0.925767570000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.405554990000000,  0.557504630000000,  0.425767570000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.405554990000000,  0.557504630000000,  0.925767570000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.442495370000000,  0.405554990000000,  0.074232430000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.442495370000000,  0.405554990000000,  0.574232430000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.557504630000000,  0.594445010000000,  0.074232430000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.557504630000000,  0.594445010000000,  0.574232430000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.421397350000000,  0.078602650000000,  0.053859465000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.421397350000000,  0.078602650000000,  0.553859465000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.078602650000000,  0.578602650000000,  0.446140535000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.078602650000000,  0.578602650000000,  0.946140535000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.921397350000000,  0.421397350000000,  0.446140535000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.921397350000000,  0.421397350000000,  0.946140535000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.578602650000000,  0.921397350000000,  0.053859465000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.578602650000000,  0.921397350000000,  0.553859465000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.578214370000000,  0.078214370000000,  0.406028510000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.578214370000000,  0.078214370000000,  0.906028510000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.078214370000000,  0.421785630000000,  0.093971490000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.078214370000000,  0.421785630000000,  0.593971490000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.921785630000000,  0.578214370000000,  0.093971490000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.921785630000000,  0.578214370000000,  0.593971490000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.421785630000000,  0.921785630000000,  0.406028510000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.421785630000000,  0.921785630000000,  0.906028510000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.387100720000000,  0.279133230000000,  0.346313645000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.387100720000000,  0.279133230000000,  0.846313645000000 ]    mass: 18.998403    reduced_to: 49  - 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