# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c5076f4-859b-46cf-84a7-5780c192c1bd/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 RbAuBr4 / P2_1/c (14) / materials id 30996](https://mdr.nims.go.jp/datasets/e4f4360f-f750-4627-93f9-accc987fc413) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.416763060000000, 0.000000000000000, -0.029208670000000 ] # a - [ 0.000000000000000, 6.158273609999999, 0.000000000000000 ] # b - [ -5.597780000000000, 0.000000000000000, 8.764739519999999 ] # c points: - symbol: Au # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Rb # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Br # 5 coordinates: [ 0.387190400000000, 0.014283030000000, 0.120987730000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.612809600000000, 0.514283030000000, 0.379012270000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.612809600000000, 0.985716970000000, 0.879012270000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.387190400000000, 0.485716970000000, 0.620987730000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.043569760000000, 0.709241120000000, 0.175088210000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.956430240000000, 0.209241120000000, 0.324911790000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.956430240000000, 0.290758880000000, 0.824911790000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.043569760000000, 0.790758880000000, 0.675088210000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.135169688415877, 0.000000000000000, 0.086328883670080 ] # a* - [ 0.000000000000000, 0.162383171539532, 0.000000000000000 ] # b* - [ 0.000450455693969, 0.000000000000000, 0.114381214591371 ] # c*unit_cell: lattice: - [ 7.416763060000000, 0.000000000000000, -0.029208670000000 ] # a - [ 0.000000000000000, 6.158273610000000, 0.000000000000000 ] # b - [ -5.597780000000000, 0.000000000000000, 8.764739519999999 ] # c points: - symbol: Au # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.387190400000000, 0.014283030000000, 0.120987730000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.612809600000000, 0.514283030000000, 0.379012270000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.612809600000000, 0.985716970000000, 0.879012270000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.387190400000000, 0.485716970000000, 0.620987730000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.043569760000000, 0.709241120000000, 0.175088210000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.956430240000000, 0.209241120000000, 0.324911790000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.956430240000000, 0.290758880000000, 0.824911790000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.043569760000000, 0.790758880000000, 0.675088210000000 ] mass: 79.904000 reduced_to: 12supercell: lattice: - [ 14.833526120000000, 0.000000000000000, -0.058417340000000 ] # a - [ 0.000000000000000, 18.474820829999999, 0.000000000000000 ] # b - [ -11.195560000000000, 0.000000000000000, 17.529479039999998 ] # c points: - symbol: Au # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 3 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 4 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 5 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 6 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 9 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 10 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 11 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 12 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 13 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 17 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 18 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 23 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 24 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Rb # 25 coordinates: [ 0.250000000000000, 0.166666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.750000000000000, 0.166666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.250000000000000, 0.833333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 30 coordinates: [ 0.750000000000000, 0.833333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 31 coordinates: [ 0.250000000000000, 0.166666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 32 coordinates: [ 0.750000000000000, 0.166666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 33 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 34 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 35 coordinates: [ 0.250000000000000, 0.833333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 36 coordinates: [ 0.750000000000000, 0.833333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 39 coordinates: [ 0.250000000000000, 0.333333333333333, 0.250000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 40 coordinates: [ 0.750000000000000, 0.333333333333333, 0.250000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 41 coordinates: [ 0.250000000000000, 0.666666666666667, 0.250000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 42 coordinates: [ 0.750000000000000, 0.666666666666667, 0.250000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 43 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 44 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 45 coordinates: [ 0.250000000000000, 0.333333333333333, 0.750000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 46 coordinates: [ 0.750000000000000, 0.333333333333333, 0.750000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 47 coordinates: [ 0.250000000000000, 0.666666666666667, 0.750000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 48 coordinates: [ 0.750000000000000, 0.666666666666667, 0.750000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Br # 49 coordinates: [ 0.193595200000000, 0.004761010000000, 0.060493865000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.693595200000000, 0.004761010000000, 0.060493865000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.193595200000000, 0.338094343333333, 0.060493865000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.693595200000000, 0.338094343333333, 0.060493865000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.193595200000000, 0.671427676666667, 0.060493865000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.693595200000000, 0.671427676666667, 0.060493865000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.193595200000000, 0.004761010000000, 0.560493865000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.693595200000000, 0.004761010000000, 0.560493865000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.193595200000000, 0.338094343333333, 0.560493865000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.693595200000000, 0.338094343333333, 0.560493865000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.193595200000000, 0.671427676666667, 0.560493865000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 60 coordinates: [ 0.693595200000000, 0.671427676666667, 0.560493865000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.306404800000000, 0.171427676666667, 0.189506135000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.806404800000000, 0.171427676666667, 0.189506135000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.306404800000000, 0.504761010000000, 0.189506135000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.806404800000000, 0.504761010000000, 0.189506135000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.306404800000000, 0.838094343333333, 0.189506135000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 66 coordinates: [ 0.806404800000000, 0.838094343333333, 0.189506135000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 67 coordinates: [ 0.306404800000000, 0.171427676666667, 0.689506135000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 68 coordinates: [ 0.806404800000000, 0.171427676666667, 0.689506135000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 69 coordinates: [ 0.306404800000000, 0.504761010000000, 0.689506135000000 ] mass: 79.904000 reduced_to: 61 - 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symbol: Br # 88 coordinates: [ 0.693595200000000, 0.495238990000000, 0.310493865000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.193595200000000, 0.828572323333333, 0.310493865000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 90 coordinates: [ 0.693595200000000, 0.828572323333333, 0.310493865000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 91 coordinates: [ 0.193595200000000, 0.161905656666667, 0.810493865000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 92 coordinates: [ 0.693595200000000, 0.161905656666667, 0.810493865000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 93 coordinates: [ 0.193595200000000, 0.495238990000000, 0.810493865000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 94 coordinates: [ 0.693595200000000, 0.495238990000000, 0.810493865000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 95 coordinates: [ 0.193595200000000, 0.828572323333333, 0.810493865000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 96 coordinates: [ 0.693595200000000, 0.828572323333333, 0.810493865000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 97 coordinates: [ 0.021784880000000, 0.236413706666667, 0.087544105000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.521784880000000, 0.236413706666667, 0.087544105000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.021784880000000, 0.569747040000000, 0.087544105000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.521784880000000, 0.569747040000000, 0.087544105000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.021784880000000, 0.903080373333333, 0.087544105000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.521784880000000, 0.903080373333333, 0.087544105000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.021784880000000, 0.236413706666667, 0.587544105000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.521784880000000, 0.236413706666667, 0.587544105000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.021784880000000, 0.569747040000000, 0.587544105000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 106 coordinates: [ 0.521784880000000, 0.569747040000000, 0.587544105000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 107 coordinates: [ 0.021784880000000, 0.903080373333333, 0.587544105000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 108 coordinates: [ 0.521784880000000, 0.903080373333333, 0.587544105000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 109 coordinates: [ 0.478215120000000, 0.069747040000000, 0.162455895000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 110 coordinates: [ 0.978215120000000, 0.069747040000000, 0.162455895000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 111 coordinates: [ 0.478215120000000, 0.403080373333333, 0.162455895000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 112 coordinates: [ 0.978215120000000, 0.403080373333333, 0.162455895000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 113 coordinates: [ 0.478215120000000, 0.736413706666667, 0.162455895000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 114 coordinates: [ 0.978215120000000, 0.736413706666667, 0.162455895000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 115 coordinates: [ 0.478215120000000, 0.069747040000000, 0.662455895000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 116 coordinates: [ 0.978215120000000, 0.069747040000000, 0.662455895000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 117 coordinates: [ 0.478215120000000, 0.403080373333333, 0.662455895000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 118 coordinates: [ 0.978215120000000, 0.403080373333333, 0.662455895000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 119 coordinates: [ 0.478215120000000, 0.736413706666667, 0.662455895000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 120 coordinates: [ 0.978215120000000, 0.736413706666667, 0.662455895000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 121 coordinates: [ 0.478215120000000, 0.096919626666667, 0.412455895000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 122 coordinates: [ 0.978215120000000, 0.096919626666667, 0.412455895000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 123 coordinates: [ 0.478215120000000, 0.430252960000000, 0.412455895000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 124 coordinates: [ 0.978215120000000, 0.430252960000000, 0.412455895000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 125 coordinates: [ 0.478215120000000, 0.763586293333333, 0.412455895000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 126 coordinates: [ 0.978215120000000, 0.763586293333333, 0.412455895000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 127 coordinates: [ 0.478215120000000, 0.096919626666667, 0.912455895000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 128 coordinates: [ 0.978215120000000, 0.096919626666667, 0.912455895000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 129 coordinates: [ 0.478215120000000, 0.430252960000000, 0.912455895000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 130 coordinates: [ 0.978215120000000, 0.430252960000000, 0.912455895000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 131 coordinates: [ 0.478215120000000, 0.763586293333333, 0.912455895000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 132 coordinates: [ 0.978215120000000, 0.763586293333333, 0.912455895000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 133 coordinates: [ 0.021784880000000, 0.263586293333333, 0.337544105000000 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 134 coordinates: [ 0.521784880000000, 0.263586293333333, 0.337544105000000 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 135 coordinates: [ 0.021784880000000, 0.596919626666667, 0.337544105000000 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 136 coordinates: [ 0.521784880000000, 0.596919626666667, 0.337544105000000 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 137 coordinates: [ 0.021784880000000, 0.930252960000000, 0.337544105000000 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 138 coordinates: [ 0.521784880000000, 0.930252960000000, 0.337544105000000 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 139 coordinates: [ 0.021784880000000, 0.263586293333333, 0.837544105000000 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 140 coordinates: [ 0.521784880000000, 0.263586293333333, 0.837544105000000 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 141 coordinates: [ 0.021784880000000, 0.596919626666667, 0.837544105000000 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 142 coordinates: [ 0.521784880000000, 0.596919626666667, 0.837544105000000 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 143 coordinates: [ 0.021784880000000, 0.930252960000000, 0.837544105000000 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 144 coordinates: [ 0.521784880000000, 0.930252960000000, 0.837544105000000 ] mass: 79.904000 reduced_to: 133born_effective_charge:- # 1 (Au) - [ 1.259437530000000, 0.225824670000000, 0.310362490000000 ] - [ 0.191021780000000, 0.673179380000000, -0.365895310000000 ] - [ 0.198356160000000, -0.834905200000000, 1.133692530000000 ]- # 2 (Au) - [ 1.259437530000000, -0.225824670000000, 0.310362490000000 ] - [ -0.191021780000000, 0.673179380000000, 0.365895310000000 ] - [ 0.198356160000000, 0.834905200000000, 1.133692530000000 ]- # 3 (Rb) - [ 1.300382260000000, 0.112008060000000, 0.024475130000000 ] - [ 0.231605800000000, 1.293289920000000, 0.146132350000000 ] - [ 0.019896450000000, -0.089052890000000, 1.352446330000000 ]- # 4 (Rb) - [ 1.300382260000000, -0.112008060000000, 0.024475130000000 ] - [ -0.231605800000000, 1.293289920000000, -0.146132350000000 ] - [ 0.019896450000000, 0.089052890000000, 1.352446330000000 ]- # 5 (Br) - [ -0.929343590000000, 0.120945550000000, -0.326052110000000 ] - [ 0.074611080000000, -0.201938140000000, -0.104672030000000 ] - [ -0.285127980000000, -0.057897320000000, -0.390914100000000 ]- # 6 (Br) - [ -0.929343590000000, -0.120945550000000, -0.326052110000000 ] - [ -0.074611080000000, -0.201938140000000, 0.104672030000000 ] - [ -0.285127980000000, 0.057897320000000, -0.390914100000000 ]- # 7 (Br) - [ -0.929343590000000, 0.120945550000000, -0.326052110000000 ] - [ 0.074611080000000, -0.201938140000000, -0.104672030000000 ] - [ -0.285127980000000, -0.057897320000000, -0.390914100000000 ]- # 8 (Br) - [ -0.929343590000000, -0.120945550000000, -0.326052110000000 ] - [ -0.074611080000000, -0.201938140000000, 0.104672030000000 ] - [ -0.285127980000000, 0.057897320000000, -0.390914100000000 ]- # 9 (Br) - [ -0.350566300000000, 0.114571250000000, 0.158633300000000 ] - [ 0.118785520000000, -0.781296510000000, 0.195812480000000 ] - [ 0.176001680000000, 0.191068570000000, -0.852155330000000 ]- # 10 (Br) - [ -0.350566300000000, -0.114571250000000, 0.158633300000000 ] - [ -0.118785520000000, -0.781296510000000, -0.195812480000000 ] - [ 0.176001680000000, -0.191068570000000, -0.852155330000000 ]- # 11 (Br) - [ -0.350566300000000, 0.114571250000000, 0.158633300000000 ] - [ 0.118785520000000, -0.781296510000000, 0.195812480000000 ] - [ 0.176001680000000, 0.191068570000000, -0.852155330000000 ]- # 12 (Br) - [ -0.350566300000000, -0.114571250000000, 0.158633300000000 ] - [ -0.118785520000000, -0.781296510000000, -0.195812480000000 ] - [ 0.176001680000000, -0.191068570000000, -0.852155330000000 ]dielectric_constant: - [ 4.984913690000000, 0.000000000000000, 0.388001460000000 ] - [ 0.000000000000000, 4.068136640000000, 0.000000000000000 ] - [ 0.387999070000000, 0.000000000000000, 4.413078230000000 ]displacements:- atom: 1 displacement: [ 0.0099999224539454, 0.0000000000000000, -0.0000393816591713 ] forces: - 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