# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4638dabd-bd0b-4f2c-97eb-9606aed9ac89/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 Rb2TeBr6 / I4/m (87) / materials id 570324](https://mdr.nims.go.jp/datasets/8257df0c-7577-4597-bcd0-4f607e215b4a) ## 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: "I4/m" number: 87 Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.762208490000000, 3.762208340000000, 5.478679675000000 ] # a - [ 3.762208490000000, -3.762208340000000, 5.478679675000000 ] # b - [ 3.762208340000000, 3.762208490000000, -5.478679675000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Te # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Br # 4 coordinates: [ 0.284357460000000, 0.780000930000000, 0.064358390000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.247261270000000, 0.247261270000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.780000930000000, 0.715642540000000, 0.495643470000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.219999070000000, 0.284357460000000, 0.504356530000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.752738730000000, 0.752738730000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.715642540000000, 0.219999070000000, 0.935641610000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.000000002649388, 0.132900664940967, 0.091262864350616 ] # a* - [ 0.132900664940967, 0.000000002649388, 0.091262864350616 ] # b* - [ 0.132900662291579, 0.132900667590355, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.524416830000000, 0.000000150000000, 0.000000000000000 ] # a - [ -0.000000150000000, 7.524416830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.957359350000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Br # 7 coordinates: [ 0.280000930000000, 0.784357460000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.247261270000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.215642540000000, 0.280000930000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.784357460000000, 0.719999070000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.252738730000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.219999070000000, 0.715642540000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.780000930000000, 0.284357460000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.747261270000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 15 coordinates: [ 0.715642540000000, 0.780000930000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 16 coordinates: [ 0.284357460000000, 0.219999070000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.752738730000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 18 coordinates: [ 0.719999070000000, 0.215642540000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 12supercell: lattice: - [ 15.048833660000000, 0.000000300000000, 0.000000000000000 ] # a - [ -0.000000300000000, 15.048833660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.914718700000002 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 9 - 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symbol: Te # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Br # 49 coordinates: [ 0.140000465000000, 0.392178730000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.640000465000000, 0.392178730000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.140000465000000, 0.892178730000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.640000465000000, 0.892178730000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.140000465000000, 0.392178730000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.640000465000000, 0.392178730000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.140000465000000, 0.892178730000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.640000465000000, 0.892178730000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - 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symbol: Br # 102 coordinates: [ 0.890000465000000, 0.142178730000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 103 coordinates: [ 0.390000465000000, 0.642178730000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 104 coordinates: [ 0.890000465000000, 0.642178730000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.373630635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.373630635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.373630635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.373630635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.873630635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.873630635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.873630635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.873630635000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 113 coordinates: [ 0.357821270000000, 0.390000465000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 114 coordinates: [ 0.857821270000000, 0.390000465000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 115 coordinates: [ 0.357821270000000, 0.890000465000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 116 coordinates: [ 0.857821270000000, 0.890000465000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 117 coordinates: [ 0.357821270000000, 0.390000465000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 118 coordinates: [ 0.857821270000000, 0.390000465000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 119 coordinates: [ 0.357821270000000, 0.890000465000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 120 coordinates: [ 0.857821270000000, 0.890000465000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 121 coordinates: [ 0.142178730000000, 0.109999535000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 122 coordinates: [ 0.642178730000000, 0.109999535000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 123 coordinates: [ 0.142178730000000, 0.609999535000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 124 coordinates: [ 0.642178730000000, 0.609999535000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 125 coordinates: [ 0.142178730000000, 0.109999535000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 126 coordinates: [ 0.642178730000000, 0.109999535000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 127 coordinates: [ 0.142178730000000, 0.609999535000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 128 coordinates: [ 0.642178730000000, 0.609999535000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.376369365000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.376369365000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.376369365000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.376369365000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.876369365000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.876369365000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.876369365000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.876369365000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 137 coordinates: [ 0.359999535000000, 0.107821270000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 138 coordinates: [ 0.859999535000000, 0.107821270000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 139 coordinates: [ 0.359999535000000, 0.607821270000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 140 coordinates: [ 0.859999535000000, 0.607821270000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 141 coordinates: [ 0.359999535000000, 0.107821270000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 142 coordinates: [ 0.859999535000000, 0.107821270000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 143 coordinates: [ 0.359999535000000, 0.607821270000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 144 coordinates: [ 0.859999535000000, 0.607821270000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 89born_effective_charge:- # 1 (Rb) - [ 1.284293280000000, -0.048660510000000, -0.000000000000000 ] - [ 0.048660510000000, 1.284293280000000, -0.000000000000000 ] - 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