# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cb04d885-3106-4a47-85b9-6f26a858ce2a/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 AuBr / I4_1/amd (141) / materials id 570140](https://mdr.nims.go.jp/datasets/69a936f5-331a-4e89-bf0a-d388ae60d842) ## 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_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"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: - [ -3.503212920000000, 3.503212920000000, 4.481468560000000 ] # a - [ 3.503212920000000, -3.503212920000000, 4.481468560000000 ] # b - [ 3.503212920000000, 3.503212920000000, -4.481468560000000 ] # c points: - symbol: Au # 1 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 196.966569 - symbol: Au # 2 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 196.966569 - symbol: Au # 3 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 196.966569 - symbol: Au # 4 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 196.966569 - symbol: Br # 5 coordinates: [ 0.940861430000000, 0.440861430000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.190861430000000, 0.190861430000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.809138570000000, 0.809138570000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.559138570000000, 0.059138570000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.142726123538046, 0.111570569625953 ] # a* - [ 0.142726123538046, 0.000000000000000, 0.111570569625953 ] # b* - [ 0.142726123538046, 0.142726123538046, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.006425840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.006425840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.962937119999999 ] # c points: - symbol: Au # 1 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 2 - symbol: Au # 3 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 3 - symbol: Au # 4 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 4 - symbol: Au # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 6 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 2 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 3 - symbol: Au # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 4 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.940861430000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.690861430000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.809138570000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.059138570000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.440861430000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.190861430000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.309138570000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.559138570000000 ] mass: 79.904000 reduced_to: 12supercell: lattice: - [ 14.012851680000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.012851680000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.925874239999999 ] # c points: - symbol: Au # 1 coordinates: [ 0.375000000000000, 0.250000000000000, 0.437500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 2 coordinates: [ 0.875000000000000, 0.250000000000000, 0.437500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 3 coordinates: [ 0.375000000000000, 0.750000000000000, 0.437500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 4 coordinates: [ 0.875000000000000, 0.750000000000000, 0.437500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 5 coordinates: [ 0.375000000000000, 0.250000000000000, 0.937500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 6 coordinates: [ 0.875000000000000, 0.250000000000000, 0.937500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 7 coordinates: [ 0.375000000000000, 0.750000000000000, 0.937500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 8 coordinates: [ 0.875000000000000, 0.750000000000000, 0.937500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 9 coordinates: [ 0.000000000000000, 0.125000000000000, 0.312500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 10 coordinates: [ 0.500000000000000, 0.125000000000000, 0.312500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 11 coordinates: [ 0.000000000000000, 0.625000000000000, 0.312500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 12 coordinates: [ 0.500000000000000, 0.625000000000000, 0.312500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 13 coordinates: [ 0.000000000000000, 0.125000000000000, 0.812500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 14 coordinates: [ 0.500000000000000, 0.125000000000000, 0.812500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 15 coordinates: [ 0.000000000000000, 0.625000000000000, 0.812500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 16 coordinates: [ 0.500000000000000, 0.625000000000000, 0.812500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 17 coordinates: [ 0.250000000000000, 0.125000000000000, 0.062500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 18 coordinates: [ 0.750000000000000, 0.125000000000000, 0.062500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 19 coordinates: [ 0.250000000000000, 0.625000000000000, 0.062500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 20 coordinates: [ 0.750000000000000, 0.625000000000000, 0.062500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 21 coordinates: [ 0.250000000000000, 0.125000000000000, 0.562500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 22 coordinates: [ 0.750000000000000, 0.125000000000000, 0.562500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 23 coordinates: [ 0.250000000000000, 0.625000000000000, 0.562500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 24 coordinates: [ 0.750000000000000, 0.625000000000000, 0.562500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 25 coordinates: [ 0.125000000000000, 0.250000000000000, 0.437500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 26 coordinates: [ 0.625000000000000, 0.250000000000000, 0.437500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 27 coordinates: [ 0.125000000000000, 0.750000000000000, 0.437500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 28 coordinates: [ 0.625000000000000, 0.750000000000000, 0.437500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 29 coordinates: [ 0.125000000000000, 0.250000000000000, 0.937500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 30 coordinates: [ 0.625000000000000, 0.250000000000000, 0.937500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 31 coordinates: [ 0.125000000000000, 0.750000000000000, 0.937500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 32 coordinates: [ 0.625000000000000, 0.750000000000000, 0.937500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 33 coordinates: [ 0.125000000000000, 0.000000000000000, 0.187500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 34 coordinates: [ 0.625000000000000, 0.000000000000000, 0.187500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 35 coordinates: [ 0.125000000000000, 0.500000000000000, 0.187500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 36 coordinates: [ 0.625000000000000, 0.500000000000000, 0.187500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 37 coordinates: [ 0.125000000000000, 0.000000000000000, 0.687500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 38 coordinates: [ 0.625000000000000, 0.000000000000000, 0.687500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 39 coordinates: [ 0.125000000000000, 0.500000000000000, 0.687500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 40 coordinates: [ 0.625000000000000, 0.500000000000000, 0.687500000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 41 coordinates: [ 0.250000000000000, 0.375000000000000, 0.062500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 42 coordinates: [ 0.750000000000000, 0.375000000000000, 0.062500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 43 coordinates: [ 0.250000000000000, 0.875000000000000, 0.062500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 44 coordinates: [ 0.750000000000000, 0.875000000000000, 0.062500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 45 coordinates: [ 0.250000000000000, 0.375000000000000, 0.562500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 46 coordinates: [ 0.750000000000000, 0.375000000000000, 0.562500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 47 coordinates: [ 0.250000000000000, 0.875000000000000, 0.562500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 48 coordinates: [ 0.750000000000000, 0.875000000000000, 0.562500000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 49 coordinates: [ 0.000000000000000, 0.375000000000000, 0.312500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 50 coordinates: [ 0.500000000000000, 0.375000000000000, 0.312500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 51 coordinates: [ 0.000000000000000, 0.875000000000000, 0.312500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 52 coordinates: [ 0.500000000000000, 0.875000000000000, 0.312500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 53 coordinates: [ 0.000000000000000, 0.375000000000000, 0.812500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 54 coordinates: [ 0.500000000000000, 0.375000000000000, 0.812500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 55 coordinates: [ 0.000000000000000, 0.875000000000000, 0.812500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 56 coordinates: [ 0.500000000000000, 0.875000000000000, 0.812500000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 57 coordinates: [ 0.375000000000000, 0.000000000000000, 0.187500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 58 coordinates: [ 0.875000000000000, 0.000000000000000, 0.187500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 59 coordinates: [ 0.375000000000000, 0.500000000000000, 0.187500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 60 coordinates: [ 0.875000000000000, 0.500000000000000, 0.187500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 61 coordinates: [ 0.375000000000000, 0.000000000000000, 0.687500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 62 coordinates: [ 0.875000000000000, 0.000000000000000, 0.687500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 63 coordinates: [ 0.375000000000000, 0.500000000000000, 0.687500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 64 coordinates: [ 0.875000000000000, 0.500000000000000, 0.687500000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Br # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.470430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.470430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.470430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.470430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.970430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.970430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.970430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.970430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.345430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.345430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.345430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.345430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.845430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.845430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.845430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.845430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.404569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.404569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.404569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.404569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.904569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.904569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.904569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.904569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.029569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.029569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.029569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.029569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.529569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.529569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.529569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.529569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.220430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.220430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.220430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.220430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.720430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.720430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.720430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.720430715000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.095430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.095430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.095430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.095430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.595430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.595430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.595430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.595430715000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.154569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.154569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.154569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.154569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.654569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.654569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.654569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.654569285000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.279569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.279569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.279569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.279569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.779569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.779569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.779569285000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.779569285000000 ] mass: 79.904000 reduced_to: 89born_effective_charge:- # 1 (Au) - [ 0.980772350000000, -0.000000000000000, 0.669417200000000 ] - [ -0.000000000000000, 0.213454150000000, -0.000000000000000 ] - [ 0.372521480000000, -0.000000000000000, 0.647774770000000 ]- # 2 (Au) - [ 0.213454150000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.980772350000000, -0.669417200000000 ] - [ -0.000000000000000, -0.372521480000000, 0.647774770000000 ]- # 3 (Au) - [ 0.213454150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.980772350000000, 0.669417200000000 ] - [ 0.000000000000000, 0.372521480000000, 0.647774770000000 ]- # 4 (Au) - [ 0.980772350000000, -0.000000000000000, -0.669417200000000 ] - [ -0.000000000000000, 0.213454150000000, 0.000000000000000 ] - [ -0.372521480000000, 0.000000000000000, 0.647774770000000 ]- # 5 (Br) - [ -0.212471340000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.981755160000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.647774770000000 ]- # 6 (Br) - [ -0.981755160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.212471340000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.647774770000000 ]- # 7 (Br) - [ -0.212471340000000, 0.000000000000000, 0.000000000000000 ] - 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