# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/288f240c-b605-43b3-8fda-657ec783cf7c/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 MgB9N / R-3m (166) / materials id 30091](https://mdr.nims.go.jp/datasets/a25865eb-6a0e-4d09-90a6-b0dc2a95e08c)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.736320180000003,     1.579815193333332,     6.657699539999992 ] # a  - [    -2.736320179999997,     1.579815193333332,     6.657699539999992 ] # b  - [     0.000000000000003,    -3.159630386666668,     6.657699539999992 ] # c  points:  - symbol: B  # 1    coordinates: [  0.824123390000000,  0.142283200000002,  0.142283210000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.142283210000000,  0.824123380000002,  0.142283210000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.142283210000000,  0.142283200000002,  0.824123390000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.175876620000000,  0.857716790000003,  0.857716800000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.661058020000000,  0.661058020000002,  0.129649770000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.661058020000000,  0.129649770000002,  0.661058020000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.129649770000000,  0.661058020000002,  0.661058020000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.338941980000000,  0.338941990000003,  0.870350230000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.338941980000000,  0.870350240000002,  0.338941980000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.870350230000000,  0.338941990000003,  0.338941980000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.675193430000000,  0.675193430000003,  0.352158520000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.675193430000000,  0.352158520000002,  0.675193430000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.352158520000000,  0.675193430000003,  0.675193430000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.324806560000000,  0.324806570000002,  0.647841470000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.324806560000000,  0.647841480000002,  0.324806560000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.647841470000000,  0.324806570000002,  0.324806560000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.857716800000000,  0.857716790000003,  0.175876620000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.857716800000000,  0.175876610000003,  0.857716800000000 ]    mass: 10.811000  - symbol: N  # 19    coordinates: [  0.199544290000000,  0.199544300000003,  0.199544290000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.800455700000000,  0.800455700000002,  0.800455700000000 ]    mass: 14.006700  - symbol: Mg # 21    coordinates: [  0.304455230000000,  0.304455240000003,  0.304455230000000 ]    mass: 24.305000  - symbol: Mg # 22    coordinates: [  0.695544770000000,  0.695544770000002,  0.695544770000000 ]    mass: 24.305000  reciprocal_lattice: # without 2pi  - [     0.182727154393168,     0.105497571722303,     0.050067344032370 ] # a*  - [    -0.182727154393168,     0.105497571722303,     0.050067344032370 ] # b*  - [     0.000000000000000,    -0.210995143444605,     0.050067344032370 ] # c*unit_cell:  lattice:  - [     5.472640360000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.736320180000000,     4.739445580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.973098619999998 ] # c  points:  - symbol: B  # 1    coordinates: [  0.121226790000000,  0.560613390000000,  0.702896600000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.439386610000000,  0.560613390000000,  0.702896600000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.439386610000000,  0.878773210000000,  0.702896600000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.212106550000000,  0.106053270000000,  0.963770070000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.843802750000000,  0.687605500000000,  0.817255270000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.843802750000000,  0.156197250000000,  0.817255270000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.312394500000000,  0.156197250000000,  0.817255270000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.489530580000000,  0.979061170000000,  0.849411400000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.489530580000000,  0.510469420000000,  0.849411400000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.020938830000000,  0.510469420000000,  0.849411400000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.774344970000000,  0.548689940000000,  0.900848460000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.774344970000000,  0.225655030000000,  0.900848460000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.451310060000000,  0.225655030000000,  0.900848460000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.558988360000000,  0.117976730000000,  0.765818200000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.558988360000000,  0.441011640000000,  0.765818200000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.882023270000000,  0.441011640000000,  0.765818200000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.893946730000000,  0.787893450000000,  0.963770070000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.893946730000000,  0.106053270000000,  0.963770070000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.787893450000000,  0.893946730000000,  0.036229930000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 20    coordinates: [  0.106053270000000,  0.893946730000000,  0.036229930000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 21    coordinates: [  0.106053270000000,  0.212106550000000,  0.036229930000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 22    coordinates: [  0.878773210000000,  0.439386610000000,  0.297103400000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 23    coordinates: [  0.510469420000000,  0.020938830000000,  0.150588600000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 24    coordinates: [  0.510469420000000,  0.489530580000000,  0.150588600000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 25    coordinates: [  0.979061170000000,  0.489530580000000,  0.150588600000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 26    coordinates: [  0.156197250000000,  0.312394500000000,  0.182744730000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 27    coordinates: [  0.156197250000000,  0.843802750000000,  0.182744730000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 28    coordinates: [  0.687605500000000,  0.843802750000000,  0.182744730000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 29    coordinates: [  0.441011640000000,  0.882023270000000,  0.234181800000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 30    coordinates: [  0.441011640000000,  0.558988360000000,  0.234181800000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 31    coordinates: [  0.117976730000000,  0.558988360000000,  0.234181800000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 32    coordinates: [  0.225655030000000,  0.451310060000000,  0.099151540000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 33    coordinates: [  0.225655030000000,  0.774344970000000,  0.099151540000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 34    coordinates: [  0.548689940000000,  0.774344970000000,  0.099151540000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 35    coordinates: [  0.560613390000000,  0.121226790000000,  0.297103400000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 36    coordinates: [  0.560613390000000,  0.439386610000000,  0.297103400000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 37    coordinates: [  0.454560120000000,  0.227280060000000,  0.369563270000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 38    coordinates: [  0.772719940000000,  0.227280060000000,  0.369563270000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 39    coordinates: [  0.772719940000000,  0.545439880000000,  0.369563270000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 40    coordinates: [  0.545439880000000,  0.772719940000000,  0.630436730000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 41    coordinates: [  0.177136080000000,  0.354272170000000,  0.483921930000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 42    coordinates: [  0.177136080000000,  0.822863920000000,  0.483921930000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 43    coordinates: [  0.645727830000000,  0.822863920000000,  0.483921930000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 44    coordinates: [  0.822863920000000,  0.645727830000000,  0.516078070000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 45    coordinates: [  0.822863920000000,  0.177136080000000,  0.516078070000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 46    coordinates: [  0.354272170000000,  0.177136080000000,  0.516078070000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 47    coordinates: [  0.107678300000000,  0.215356610000000,  0.567515130000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 48    coordinates: [  0.107678300000000,  0.892321700000000,  0.567515130000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 49    coordinates: [  0.784643390000000,  0.892321700000000,  0.567515130000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 50    coordinates: [  0.892321700000000,  0.784643390000000,  0.432484870000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 51    coordinates: [  0.892321700000000,  0.107678300000000,  0.432484870000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 52    coordinates: [  0.215356610000000,  0.107678300000000,  0.432484870000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 53    coordinates: [  0.227280060000000,  0.454560120000000,  0.630436730000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 54    coordinates: [  0.227280060000000,  0.772719940000000,  0.630436730000000 ]    mass: 10.811000    reduced_to: 18  - symbol: N  # 55    coordinates: [  0.333333330000000,  0.666666670000000,  0.866210960000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.800455700000000 ]    mass: 14.006700    reduced_to: 56  - symbol: N  # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.199544300000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 58    coordinates: [  0.666666670000000,  0.333333330000000,  0.133789040000000 ]    mass: 14.006700    reduced_to: 56  - symbol: N  # 59    coordinates: [  0.666666670000000,  0.333333330000000,  0.532877630000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.467122370000000 ]    mass: 14.006700    reduced_to: 56  - symbol: Mg # 61    coordinates: [  0.333333330000000,  0.666666670000000,  0.971121900000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.695544770000000 ]    mass: 24.305000    reduced_to: 62  - symbol: Mg # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.304455230000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.028878100000000 ]    mass: 24.305000    reduced_to: 62  - symbol: Mg # 65    coordinates: [  0.666666670000000,  0.333333330000000,  0.637788570000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.362211430000000 ]    mass: 24.305000    reduced_to: 62supercell:  lattice:  - [     5.472640360000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.736320180000000,     4.739445580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.973098619999998 ] # c  points:  - symbol: B  # 1    coordinates: [  0.121226790000000,  0.560613390000000,  0.702896600000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.439386610000000,  0.560613390000000,  0.702896600000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.439386610000000,  0.878773210000000,  0.702896600000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.212106550000000,  0.106053270000000,  0.963770070000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.843802750000000,  0.687605500000000,  0.817255270000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.843802750000000,  0.156197250000000,  0.817255270000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.312394500000000,  0.156197250000000,  0.817255270000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.489530580000000,  0.979061170000000,  0.849411400000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.489530580000000,  0.510469420000000,  0.849411400000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.020938830000000,  0.510469420000000,  0.849411400000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.774344970000000,  0.548689940000000,  0.900848460000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.774344970000000,  0.225655030000000,  0.900848460000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.451310060000000,  0.225655030000000,  0.900848460000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.558988360000000,  0.117976730000000,  0.765818200000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.558988360000000,  0.441011640000000,  0.765818200000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.882023270000000,  0.441011640000000,  0.765818200000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.893946730000000,  0.787893450000000,  0.963770070000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.893946730000000,  0.106053270000000,  0.963770070000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.787893450000000,  0.893946730000000,  0.036229930000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 20    coordinates: [  0.106053270000000,  0.893946730000000,  0.036229930000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 21    coordinates: [  0.106053270000000,  0.212106550000000,  0.036229930000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 22    coordinates: [  0.878773210000000,  0.439386610000000,  0.297103400000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 23    coordinates: [  0.510469420000000,  0.020938830000000,  0.150588600000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 24    coordinates: [  0.510469420000000,  0.489530580000000,  0.150588600000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 25    coordinates: [  0.979061170000000,  0.489530580000000,  0.150588600000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 26    coordinates: [  0.156197250000000,  0.312394500000000,  0.182744730000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 27    coordinates: [  0.156197250000000,  0.843802750000000,  0.182744730000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 28    coordinates: [  0.687605500000000,  0.843802750000000,  0.182744730000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 29    coordinates: [  0.441011640000000,  0.882023270000000,  0.234181800000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 30    coordinates: [  0.441011640000000,  0.558988360000000,  0.234181800000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 31    coordinates: [  0.117976730000000,  0.558988360000000,  0.234181800000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 32    coordinates: [  0.225655030000000,  0.451310060000000,  0.099151540000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 33    coordinates: [  0.225655030000000,  0.774344970000000,  0.099151540000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 34    coordinates: [  0.548689940000000,  0.774344970000000,  0.099151540000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 35    coordinates: [  0.560613390000000,  0.121226790000000,  0.297103400000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 36    coordinates: [  0.560613390000000,  0.439386610000000,  0.297103400000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 37    coordinates: [  0.454560120000000,  0.227280060000000,  0.369563270000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 38    coordinates: [  0.772719940000000,  0.227280060000000,  0.369563270000000 ]    mass: 10.811000    reduced_to: 2  - 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