# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/887595a6-4c0d-4b40-80e6-3eff3b111bbf/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 NdBr3 / Cmcm (63) / materials id 27975](https://mdr.nims.go.jp/datasets/a3b524f4-5278-45c2-80c0-0f68f1bdf106) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.032827185000000, -6.560630170000000, 0.000000000000000 ] # a - [ 2.032827185000000, 6.560630170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.057655190000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.648895230000000, 0.351104770000000, 0.434812490000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.351104770000000, 0.648895230000000, 0.565187510000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.085562890000000, 0.914437110000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.914437110000000, 0.085562890000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.648895230000000, 0.351104770000000, 0.065187510000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.351104770000000, 0.648895230000000, 0.934812490000000 ] mass: 79.904000 - symbol: Nd # 7 coordinates: [ 0.258100690000000, 0.741899310000000, 0.250000000000000 ] mass: 144.242000 - symbol: Nd # 8 coordinates: [ 0.741899310000000, 0.258100690000000, 0.750000000000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.245962865751424, -0.076212191061518, 0.000000000000000 ] # a* - [ 0.245962865751424, 0.076212191061518, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.110403849453669 ] # c*unit_cell: lattice: - [ 4.065654370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.121260339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.057655190000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.000000000000000, 0.351104770000000, 0.434812490000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.500000000000000, 0.148895230000000, 0.565187510000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.414437110000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.085562890000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.000000000000000, 0.351104770000000, 0.065187510000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.148895230000000, 0.934812490000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.851104770000000, 0.434812490000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.648895230000000, 0.565187510000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 9 coordinates: [ 0.000000000000000, 0.914437110000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 10 coordinates: [ 0.500000000000000, 0.585562890000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 11 coordinates: [ 0.500000000000000, 0.851104770000000, 0.065187510000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 12 coordinates: [ 0.000000000000000, 0.648895230000000, 0.934812490000000 ] mass: 79.904000 reduced_to: 6 - symbol: Nd # 13 coordinates: [ 0.500000000000000, 0.241899310000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.000000000000000, 0.258100690000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 14 - symbol: Nd # 15 coordinates: [ 0.000000000000000, 0.741899310000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 16 coordinates: [ 0.500000000000000, 0.758100690000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 14supercell: lattice: - [ 16.262617479999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.121260339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.115310380000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.000000000000000, 0.351104770000000, 0.217406245000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.250000000000000, 0.351104770000000, 0.217406245000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.351104770000000, 0.217406245000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.750000000000000, 0.351104770000000, 0.217406245000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.000000000000000, 0.351104770000000, 0.717406245000000 ] mass: 79.904000 reduced_to: 1 - 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symbol: Br # 96 coordinates: [ 0.750000000000000, 0.648895230000000, 0.967406245000000 ] mass: 79.904000 reduced_to: 41 - symbol: Nd # 97 coordinates: [ 0.125000000000000, 0.241899310000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 98 coordinates: [ 0.375000000000000, 0.241899310000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 99 coordinates: [ 0.625000000000000, 0.241899310000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 100 coordinates: [ 0.875000000000000, 0.241899310000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 101 coordinates: [ 0.125000000000000, 0.241899310000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 102 coordinates: [ 0.375000000000000, 0.241899310000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 103 coordinates: [ 0.625000000000000, 0.241899310000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 104 coordinates: [ 0.875000000000000, 0.241899310000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 105 coordinates: [ 0.000000000000000, 0.258100690000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 106 coordinates: [ 0.250000000000000, 0.258100690000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 107 coordinates: [ 0.500000000000000, 0.258100690000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 108 coordinates: [ 0.750000000000000, 0.258100690000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 109 coordinates: [ 0.000000000000000, 0.258100690000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 110 coordinates: [ 0.250000000000000, 0.258100690000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 111 coordinates: [ 0.500000000000000, 0.258100690000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 112 coordinates: [ 0.750000000000000, 0.258100690000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 113 coordinates: [ 0.000000000000000, 0.741899310000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 114 coordinates: [ 0.250000000000000, 0.741899310000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 115 coordinates: [ 0.500000000000000, 0.741899310000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 116 coordinates: [ 0.750000000000000, 0.741899310000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 117 coordinates: [ 0.000000000000000, 0.741899310000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 118 coordinates: [ 0.250000000000000, 0.741899310000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 119 coordinates: [ 0.500000000000000, 0.741899310000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 120 coordinates: [ 0.750000000000000, 0.741899310000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 121 coordinates: [ 0.125000000000000, 0.758100690000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 122 coordinates: [ 0.375000000000000, 0.758100690000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 123 coordinates: [ 0.625000000000000, 0.758100690000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 124 coordinates: [ 0.875000000000000, 0.758100690000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 125 coordinates: [ 0.125000000000000, 0.758100690000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 126 coordinates: [ 0.375000000000000, 0.758100690000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 127 coordinates: [ 0.625000000000000, 0.758100690000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 128 coordinates: [ 0.875000000000000, 0.758100690000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 105born_effective_charge:- # 1 (Br) - [ -1.360703370000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.572569370000000, -0.134739930000000 ] - [ -0.000000000000000, -0.083057700000000, -1.627744550000000 ]- # 2 (Br) - [ -1.360703370000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.572569370000000, -0.134739930000000 ] - [ -0.000000000000000, -0.083057700000000, -1.627744550000000 ]- # 3 (Br) - [ -1.887449410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.120887120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.571225970000000 ]- # 4 (Br) - [ -1.887449410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.120887120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.571225970000000 ]- # 5 (Br) - [ -1.360703370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.572569370000000, 0.134739930000000 ] - [ 0.000000000000000, 0.083057700000000, -1.627744550000000 ]- # 6 (Br) - [ -1.360703370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.572569370000000, 0.134739930000000 ] - 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