# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28f975af-7610-4e71-8e25-7cb18fc1fdb3/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 LuBi2BrO4 / P4/mmm (123) / materials id 545847](https://mdr.nims.go.jp/datasets/857324fe-f6f9-4720-89fc-0fa2e566910b) ## 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: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.823876830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.823876830000000, 0.000000000000000 ] # b - 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symbol: Lu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 8supercell: lattice: - [ 11.471630490000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.471630490000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.115842440000002 ] # c points: - symbol: Bi # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.135471310000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.135471310000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.135471310000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.135471310000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.135471310000000 ] mass: 208.980400 reduced_to: 1 - 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symbol: O # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.927440960000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.927440960000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.927440960000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.927440960000000 ] mass: 15.999400 reduced_to: 91 - symbol: Lu # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Lu # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 174.966800 reduced_to: 109 - symbol: Br # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 136 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 137 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 138 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 139 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 140 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 141 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 142 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 143 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 127 - symbol: Br # 144 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 127born_effective_charge:- # 1 (Bi) - [ 5.053740630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.053740630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.740209960000000 ]- # 2 (Bi) - [ 5.053740630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.053740630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.740209960000000 ]- # 3 (O) - 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