# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4df7767c-5b5a-4b33-a584-3f5ca9205f02/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 / P4_2/ncm (138) / materials id 505366](https://mdr.nims.go.jp/datasets/455eb6a1-eeb1-4b57-b3ed-520c28bb555c) ## 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_2/ncm" number: 138 Hall_symbol: "P 4n 2ab -1n"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.110932640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.110932640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.871673280000000 ] # c points: - symbol: Au # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 - symbol: Au # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 - symbol: Au # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 - symbol: Au # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.905052230000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.405052230000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.094947770000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.594947770000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.243253803351057, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.243253803351057, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.077689976916505 ] # c*unit_cell: lattice: - [ 4.110932640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.110932640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.871673280000000 ] # c points: - symbol: Au # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 2 - symbol: Au # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 3 - symbol: Au # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 8supercell: lattice: - [ 16.443730559999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.443730559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.871673280000000 ] # c points: - symbol: Au # 1 coordinates: [ 0.062500000000000, 0.187500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 2 coordinates: [ 0.312500000000000, 0.187500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 3 coordinates: [ 0.562500000000000, 0.187500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 4 coordinates: [ 0.812500000000000, 0.187500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 5 coordinates: [ 0.062500000000000, 0.437500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 6 coordinates: [ 0.312500000000000, 0.437500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 7 coordinates: [ 0.562500000000000, 0.437500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 8 coordinates: [ 0.812500000000000, 0.437500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 9 coordinates: [ 0.062500000000000, 0.687500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 10 coordinates: [ 0.312500000000000, 0.687500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 11 coordinates: [ 0.562500000000000, 0.687500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 12 coordinates: [ 0.812500000000000, 0.687500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 13 coordinates: [ 0.062500000000000, 0.937500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 14 coordinates: [ 0.312500000000000, 0.937500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 15 coordinates: [ 0.562500000000000, 0.937500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 16 coordinates: [ 0.812500000000000, 0.937500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 17 coordinates: [ 0.187500000000000, 0.187500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 18 coordinates: [ 0.437500000000000, 0.187500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 19 coordinates: [ 0.687500000000000, 0.187500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 20 coordinates: [ 0.937500000000000, 0.187500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 21 coordinates: [ 0.187500000000000, 0.437500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 22 coordinates: [ 0.437500000000000, 0.437500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 23 coordinates: [ 0.687500000000000, 0.437500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 24 coordinates: [ 0.937500000000000, 0.437500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 25 coordinates: [ 0.187500000000000, 0.687500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 26 coordinates: [ 0.437500000000000, 0.687500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 27 coordinates: [ 0.687500000000000, 0.687500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 28 coordinates: [ 0.937500000000000, 0.687500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 29 coordinates: [ 0.187500000000000, 0.937500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 30 coordinates: [ 0.437500000000000, 0.937500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 31 coordinates: [ 0.687500000000000, 0.937500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 32 coordinates: [ 0.937500000000000, 0.937500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 33 coordinates: [ 0.062500000000000, 0.062500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 34 coordinates: [ 0.312500000000000, 0.062500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 35 coordinates: [ 0.562500000000000, 0.062500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 36 coordinates: [ 0.812500000000000, 0.062500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 37 coordinates: [ 0.062500000000000, 0.312500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 38 coordinates: [ 0.312500000000000, 0.312500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 39 coordinates: [ 0.562500000000000, 0.312500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 40 coordinates: [ 0.812500000000000, 0.312500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 41 coordinates: [ 0.062500000000000, 0.562500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 42 coordinates: [ 0.312500000000000, 0.562500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 43 coordinates: [ 0.562500000000000, 0.562500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 44 coordinates: [ 0.812500000000000, 0.562500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 45 coordinates: [ 0.062500000000000, 0.812500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 46 coordinates: [ 0.312500000000000, 0.812500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 47 coordinates: [ 0.562500000000000, 0.812500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 48 coordinates: [ 0.812500000000000, 0.812500000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 49 coordinates: [ 0.187500000000000, 0.062500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 50 coordinates: [ 0.437500000000000, 0.062500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 51 coordinates: [ 0.687500000000000, 0.062500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 52 coordinates: [ 0.937500000000000, 0.062500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 53 coordinates: [ 0.187500000000000, 0.312500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 54 coordinates: [ 0.437500000000000, 0.312500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 55 coordinates: [ 0.687500000000000, 0.312500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 56 coordinates: [ 0.937500000000000, 0.312500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 57 coordinates: [ 0.187500000000000, 0.562500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 58 coordinates: [ 0.437500000000000, 0.562500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 59 coordinates: [ 0.687500000000000, 0.562500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 60 coordinates: [ 0.937500000000000, 0.562500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 61 coordinates: [ 0.187500000000000, 0.812500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 62 coordinates: [ 0.437500000000000, 0.812500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 63 coordinates: [ 0.687500000000000, 0.812500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 64 coordinates: [ 0.937500000000000, 0.812500000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Br # 65 coordinates: [ 0.125000000000000, 0.000000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.375000000000000, 0.000000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.625000000000000, 0.000000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.875000000000000, 0.000000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.125000000000000, 0.250000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.375000000000000, 0.250000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.625000000000000, 0.250000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.875000000000000, 0.250000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.125000000000000, 0.500000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 74 coordinates: [ 0.375000000000000, 0.500000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 75 coordinates: [ 0.625000000000000, 0.500000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 76 coordinates: [ 0.875000000000000, 0.500000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 77 coordinates: [ 0.125000000000000, 0.750000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 78 coordinates: [ 0.375000000000000, 0.750000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 79 coordinates: [ 0.625000000000000, 0.750000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 80 coordinates: [ 0.875000000000000, 0.750000000000000, 0.905052230000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 81 coordinates: [ 0.125000000000000, 0.000000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.375000000000000, 0.000000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.625000000000000, 0.000000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.875000000000000, 0.000000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.125000000000000, 0.250000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 86 coordinates: [ 0.375000000000000, 0.250000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 87 coordinates: [ 0.625000000000000, 0.250000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 88 coordinates: [ 0.875000000000000, 0.250000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 89 coordinates: [ 0.125000000000000, 0.500000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 90 coordinates: [ 0.375000000000000, 0.500000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 91 coordinates: [ 0.625000000000000, 0.500000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 92 coordinates: [ 0.875000000000000, 0.500000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 93 coordinates: [ 0.125000000000000, 0.750000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 94 coordinates: [ 0.375000000000000, 0.750000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 95 coordinates: [ 0.625000000000000, 0.750000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 96 coordinates: [ 0.875000000000000, 0.750000000000000, 0.405052230000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 97 coordinates: [ 0.000000000000000, 0.125000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.250000000000000, 0.125000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.500000000000000, 0.125000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.750000000000000, 0.125000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.000000000000000, 0.375000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.250000000000000, 0.375000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.500000000000000, 0.375000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.750000000000000, 0.375000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.000000000000000, 0.625000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 106 coordinates: [ 0.250000000000000, 0.625000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 107 coordinates: [ 0.500000000000000, 0.625000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 108 coordinates: [ 0.750000000000000, 0.625000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 109 coordinates: [ 0.000000000000000, 0.875000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 110 coordinates: [ 0.250000000000000, 0.875000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 111 coordinates: [ 0.500000000000000, 0.875000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 112 coordinates: [ 0.750000000000000, 0.875000000000000, 0.094947770000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 113 coordinates: [ 0.000000000000000, 0.125000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 114 coordinates: [ 0.250000000000000, 0.125000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 115 coordinates: [ 0.500000000000000, 0.125000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 116 coordinates: [ 0.750000000000000, 0.125000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 117 coordinates: [ 0.000000000000000, 0.375000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 118 coordinates: [ 0.250000000000000, 0.375000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 119 coordinates: [ 0.500000000000000, 0.375000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 120 coordinates: [ 0.750000000000000, 0.375000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 121 coordinates: [ 0.000000000000000, 0.625000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 122 coordinates: [ 0.250000000000000, 0.625000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 123 coordinates: [ 0.500000000000000, 0.625000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 124 coordinates: [ 0.750000000000000, 0.625000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 125 coordinates: [ 0.000000000000000, 0.875000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 126 coordinates: [ 0.250000000000000, 0.875000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 127 coordinates: [ 0.500000000000000, 0.875000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 128 coordinates: [ 0.750000000000000, 0.875000000000000, 0.594947770000000 ] mass: 79.904000 reduced_to: 113born_effective_charge:- # 1 (Au) - [ 0.836835590000000, 0.057559780000000, 0.412723440000000 ] - [ 0.057559780000000, 0.836835590000000, 0.412723440000000 ] - [ 0.252644660000000, 0.252644660000000, 0.790634130000000 ]- # 2 (Au) - [ 0.836835590000000, -0.057559780000000, -0.412723440000000 ] - [ -0.057559780000000, 0.836835590000000, 0.412723440000000 ] - [ -0.252644660000000, 0.252644660000000, 0.790634130000000 ]- # 3 (Au) - [ 0.836835590000000, -0.057559780000000, 0.412723440000000 ] - [ -0.057559780000000, 0.836835590000000, -0.412723440000000 ] - [ 0.252644660000000, -0.252644660000000, 0.790634130000000 ]- # 4 (Au) - [ 0.836835590000000, 0.057559780000000, -0.412723440000000 ] - [ 0.057559780000000, 0.836835590000000, -0.412723440000000 ] - [ -0.252644660000000, -0.252644660000000, 0.790634130000000 ]- # 5 (Br) - [ -0.836835590000000, -0.000333720000000, 0.000000000000000 ] - [ -0.000333720000000, -0.836835590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.790634130000000 ]- # 6 (Br) - [ -0.836835590000000, 0.000333720000000, 0.000000000000000 ] - [ 0.000333720000000, -0.836835590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.790634130000000 ]- # 7 (Br) - [ -0.836835590000000, 0.000333720000000, 0.000000000000000 ] - [ 0.000333720000000, -0.836835590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.790634130000000 ]- # 8 (Br) - [ -0.836835590000000, -0.000333720000000, 0.000000000000000 ] - [ -0.000333720000000, -0.836835590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.790634130000000 ]dielectric_constant: - [ 7.403943990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.403943990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.040753670000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0606079300000000, -0.0233533200000000, -0.0456684700000000 ] - [ 0.0014680000000000, 0.0000749200000000, 0.0001769200000000 ] - [ 0.0001227600000000, 0.0000200700000000, 0.0000546800000000 ] - [ 0.0014574100000000, 0.0000690000000000, 0.0001678300000000 ] - [ -0.0003762500000000, 0.0000706400000000, 0.0000301000000000 ] - [ -0.0005022400000000, -0.0004709600000000, -0.0000370700000000 ] - [ 0.0000446100000000, -0.0000080100000000, 0.0000167300000000 ] - 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