# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8be9057d-ad9c-46bc-bc76-938375a22813/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 NdBi2BrO4 / P4/mmm (123) / materials id 553242](https://mdr.nims.go.jp/datasets/59ed87a5-f863-4a1e-98e9-a7d5e3c7629b) ## 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: - [ 3.928648500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.928648500000000, 0.000000000000000 ] # b - 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symbol: Nd # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 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) - [ 5.322902420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.322902420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.654753460000000 ]- # 2 (Bi) - [ 5.322902420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.322902420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.654753460000000 ]- # 3 (O) - 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