# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f7137d06-eced-4f0f-9085-3a3116c5c570/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 HfBrN / R-3m (166) / materials id 30302](https://mdr.nims.go.jp/datasets/dc2fe0e4-f011-49ae-bceb-e77086b18eb1) ## 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: "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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ -0.000000000000000, -0.322147813594064, 0.033178980238103 ] # c*unit_cell: lattice: - [ 3.584381100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.792190550000000, 3.104165100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.139564050000001 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.138186970000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.195146360000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.471520310000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.528479690000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.804853640000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861813030000000 ] mass: 14.006700 reduced_to: 2 - symbol: Br # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.274214400000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.059118940000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.607547730000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.392452270000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.940881060000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.725785600000000 ] mass: 79.904000 reduced_to: 8 - symbol: Hf # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.209213020000000 ] mass: 178.490000 reduced_to: 13 - symbol: Hf # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124120320000000 ] mass: 178.490000 reduced_to: 14 - symbol: Hf # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.542546350000000 ] mass: 178.490000 reduced_to: 13 - symbol: Hf # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.457453650000000 ] mass: 178.490000 reduced_to: 14 - symbol: Hf # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875879680000000 ] mass: 178.490000 reduced_to: 13 - symbol: Hf # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.790786980000000 ] mass: 178.490000 reduced_to: 14supercell: lattice: - [ 7.168762200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.584381100000000, 6.208330200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.139564050000001 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.138186970000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.138186970000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.138186970000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.138186970000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.195146360000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.195146360000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.195146360000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.195146360000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.471520310000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.471520310000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.471520310000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.471520310000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.528479690000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.528479690000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.528479690000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.528479690000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.804853640000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.804853640000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.804853640000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.804853640000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861813030000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.861813030000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.861813030000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.861813030000000 ] mass: 14.006700 reduced_to: 5 - symbol: Br # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.274214400000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.274214400000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.274214400000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.274214400000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.059118940000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.059118940000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.059118940000000 ] mass: 79.904000 reduced_to: 29 - 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symbol: Br # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.940881060000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.940881060000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.940881060000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.940881060000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.725785600000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.725785600000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.725785600000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.725785600000000 ] mass: 79.904000 reduced_to: 29 - symbol: Hf # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.209213020000000 ] mass: 178.490000 reduced_to: 49 - symbol: Hf # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.209213020000000 ] mass: 178.490000 reduced_to: 49 - symbol: Hf # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.209213020000000 ] mass: 178.490000 reduced_to: 49 - symbol: Hf # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.209213020000000 ] mass: 178.490000 reduced_to: 49 - symbol: Hf # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.124120320000000 ] mass: 178.490000 reduced_to: 53 - symbol: Hf # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.124120320000000 ] mass: 178.490000 reduced_to: 53 - symbol: Hf # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.124120320000000 ] mass: 178.490000 reduced_to: 53 - symbol: Hf # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.124120320000000 ] mass: 178.490000 reduced_to: 53 - symbol: Hf # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.542546350000000 ] mass: 178.490000 reduced_to: 49 - symbol: Hf # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.542546350000000 ] mass: 178.490000 reduced_to: 49 - symbol: Hf # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.542546350000000 ] mass: 178.490000 reduced_to: 49 - symbol: Hf # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.542546350000000 ] mass: 178.490000 reduced_to: 49 - symbol: Hf # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.457453650000000 ] mass: 178.490000 reduced_to: 53 - symbol: Hf # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.457453650000000 ] mass: 178.490000 reduced_to: 53 - symbol: Hf # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.457453650000000 ] mass: 178.490000 reduced_to: 53 - symbol: Hf # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.457453650000000 ] mass: 178.490000 reduced_to: 53 - symbol: Hf # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875879680000000 ] mass: 178.490000 reduced_to: 49 - symbol: Hf # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875879680000000 ] mass: 178.490000 reduced_to: 49 - symbol: Hf # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875879680000000 ] mass: 178.490000 reduced_to: 49 - 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