# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4fd07e46-584a-4432-9056-878a136f21f3/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 / Pmmn (59) / materials id 568346](https://mdr.nims.go.jp/datasets/bd3a4df9-14fc-4176-8c2a-4be3f422f1a8) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.534920400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.093770050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.925927489999999 ] # c points: - symbol: Hf # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.095496230000000 ] mass: 178.490000 - symbol: Hf # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.904503770000000 ] mass: 178.490000 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.673382580000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.326617420000000 ] mass: 79.904000 - symbol: N # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.034565480000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.965434520000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.282891801467439, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.244273612779008, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112033175389373 ] # c*unit_cell: lattice: - [ 3.534920400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.093770050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.925927489999999 ] # c points: - symbol: Hf # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.095496230000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.904503770000000 ] mass: 178.490000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.673382580000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.326617420000000 ] mass: 79.904000 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.034565480000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.965434520000000 ] mass: 14.006700 reduced_to: 6supercell: lattice: - [ 14.139681599999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.281310149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.851854979999999 ] # c points: - symbol: Hf # 1 coordinates: [ 0.125000000000000, 0.000000000000000, 0.047748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.375000000000000, 0.000000000000000, 0.047748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 3 coordinates: [ 0.625000000000000, 0.000000000000000, 0.047748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 4 coordinates: [ 0.875000000000000, 0.000000000000000, 0.047748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 5 coordinates: [ 0.125000000000000, 0.333333333333333, 0.047748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 6 coordinates: [ 0.375000000000000, 0.333333333333333, 0.047748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 7 coordinates: [ 0.625000000000000, 0.333333333333333, 0.047748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 8 coordinates: [ 0.875000000000000, 0.333333333333333, 0.047748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 9 coordinates: [ 0.125000000000000, 0.666666666666667, 0.047748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 10 coordinates: [ 0.375000000000000, 0.666666666666667, 0.047748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 11 coordinates: [ 0.625000000000000, 0.666666666666667, 0.047748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 12 coordinates: [ 0.875000000000000, 0.666666666666667, 0.047748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 13 coordinates: [ 0.125000000000000, 0.000000000000000, 0.547748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 14 coordinates: [ 0.375000000000000, 0.000000000000000, 0.547748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 15 coordinates: [ 0.625000000000000, 0.000000000000000, 0.547748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 16 coordinates: [ 0.875000000000000, 0.000000000000000, 0.547748115000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 17 coordinates: [ 0.125000000000000, 0.333333333333333, 0.547748115000000 ] mass: 178.490000 reduced_to: 1 - 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symbol: N # 99 coordinates: [ 0.625000000000000, 0.166666666666667, 0.017282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 100 coordinates: [ 0.875000000000000, 0.166666666666667, 0.017282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 101 coordinates: [ 0.125000000000000, 0.500000000000000, 0.017282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 102 coordinates: [ 0.375000000000000, 0.500000000000000, 0.017282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 103 coordinates: [ 0.625000000000000, 0.500000000000000, 0.017282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 104 coordinates: [ 0.875000000000000, 0.500000000000000, 0.017282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 105 coordinates: [ 0.125000000000000, 0.833333333333333, 0.017282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 106 coordinates: [ 0.375000000000000, 0.833333333333333, 0.017282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 107 coordinates: [ 0.625000000000000, 0.833333333333333, 0.017282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 108 coordinates: [ 0.875000000000000, 0.833333333333333, 0.017282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 109 coordinates: [ 0.125000000000000, 0.166666666666667, 0.517282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 110 coordinates: [ 0.375000000000000, 0.166666666666667, 0.517282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 111 coordinates: [ 0.625000000000000, 0.166666666666667, 0.517282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 112 coordinates: [ 0.875000000000000, 0.166666666666667, 0.517282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 113 coordinates: [ 0.125000000000000, 0.500000000000000, 0.517282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 114 coordinates: [ 0.375000000000000, 0.500000000000000, 0.517282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 115 coordinates: [ 0.625000000000000, 0.500000000000000, 0.517282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 116 coordinates: [ 0.875000000000000, 0.500000000000000, 0.517282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 117 coordinates: [ 0.125000000000000, 0.833333333333333, 0.517282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 118 coordinates: [ 0.375000000000000, 0.833333333333333, 0.517282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 119 coordinates: [ 0.625000000000000, 0.833333333333333, 0.517282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 120 coordinates: [ 0.875000000000000, 0.833333333333333, 0.517282740000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.482717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 122 coordinates: [ 0.250000000000000, 0.000000000000000, 0.482717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 123 coordinates: [ 0.500000000000000, 0.000000000000000, 0.482717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 124 coordinates: [ 0.750000000000000, 0.000000000000000, 0.482717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 125 coordinates: [ 0.000000000000000, 0.333333333333333, 0.482717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 126 coordinates: [ 0.250000000000000, 0.333333333333333, 0.482717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 127 coordinates: [ 0.500000000000000, 0.333333333333333, 0.482717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 128 coordinates: [ 0.750000000000000, 0.333333333333333, 0.482717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 129 coordinates: [ 0.000000000000000, 0.666666666666667, 0.482717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 130 coordinates: [ 0.250000000000000, 0.666666666666667, 0.482717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 131 coordinates: [ 0.500000000000000, 0.666666666666667, 0.482717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 132 coordinates: [ 0.750000000000000, 0.666666666666667, 0.482717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.982717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 134 coordinates: [ 0.250000000000000, 0.000000000000000, 0.982717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 135 coordinates: [ 0.500000000000000, 0.000000000000000, 0.982717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 136 coordinates: [ 0.750000000000000, 0.000000000000000, 0.982717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 137 coordinates: [ 0.000000000000000, 0.333333333333333, 0.982717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 138 coordinates: [ 0.250000000000000, 0.333333333333333, 0.982717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 139 coordinates: [ 0.500000000000000, 0.333333333333333, 0.982717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 140 coordinates: [ 0.750000000000000, 0.333333333333333, 0.982717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 141 coordinates: [ 0.000000000000000, 0.666666666666667, 0.982717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 142 coordinates: [ 0.250000000000000, 0.666666666666667, 0.982717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 143 coordinates: [ 0.500000000000000, 0.666666666666667, 0.982717260000000 ] mass: 14.006700 reduced_to: 121 - symbol: N # 144 coordinates: [ 0.750000000000000, 0.666666666666667, 0.982717260000000 ] mass: 14.006700 reduced_to: 121born_effective_charge:- # 1 (Hf) - [ 6.447790910000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.570764740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.287570490000000 ]- # 2 (Hf) - [ 6.447790910000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.570764740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.287570490000000 ]- # 3 (Br) - [ -1.843499990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.338913520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.912056770000000 ]- # 4 (Br) - [ -1.843499990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.338913520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.912056770000000 ]- # 5 (N) - [ -4.604290920000000, 0.000000000000000, 0.000000000000000 ] - 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