# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/43620420-8fc3-4a8e-b438-1cfbaf8b0780/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 SbBr3 / Pnma (62) / materials id 570005](https://mdr.nims.go.jp/datasets/2dd8d101-aa7b-4f06-8464-edd9baa8daad) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.418424870000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.205772500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.749124550000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.473930740000000, 0.250000000000000, 0.495293560000000 ] mass: 121.760000 - symbol: Sb # 2 coordinates: [ 0.026069260000000, 0.750000000000000, 0.995293560000000 ] mass: 121.760000 - symbol: Sb # 3 coordinates: [ 0.526069260000000, 0.750000000000000, 0.504706440000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.973930740000000, 0.250000000000000, 0.004706440000000 ] mass: 121.760000 - symbol: Br # 5 coordinates: [ 0.324494560000000, 0.941612250000000, 0.635532700000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.071264540000000, 0.250000000000000, 0.648821730000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.175505440000000, 0.058387750000000, 0.135532700000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.175505440000000, 0.441612250000000, 0.135532700000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.428735460000000, 0.750000000000000, 0.148821730000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.928735460000000, 0.750000000000000, 0.351178270000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.675505440000000, 0.058387750000000, 0.364467300000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.824494560000000, 0.941612250000000, 0.864467300000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.675505440000000, 0.441612250000000, 0.364467300000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.824494560000000, 0.558387750000000, 0.864467300000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.324494560000000, 0.558387750000000, 0.635532700000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.571264540000000, 0.250000000000000, 0.851178270000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.118787067110810, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.108627494324892, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.148167364906609 ] # c*unit_cell: lattice: - [ 8.418424870000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.205772500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.749124550000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.473930740000000, 0.250000000000000, 0.495293560000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.026069260000000, 0.750000000000000, 0.995293560000000 ] mass: 121.760000 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.526069260000000, 0.750000000000000, 0.504706440000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.973930740000000, 0.250000000000000, 0.004706440000000 ] mass: 121.760000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.324494560000000, 0.941612250000000, 0.635532700000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.071264540000000, 0.250000000000000, 0.648821730000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.175505440000000, 0.058387750000000, 0.135532700000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.175505440000000, 0.441612250000000, 0.135532700000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.428735460000000, 0.750000000000000, 0.148821730000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.928735460000000, 0.750000000000000, 0.351178270000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.675505440000000, 0.058387750000000, 0.364467300000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.824494560000000, 0.941612250000000, 0.864467300000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.675505440000000, 0.441612250000000, 0.364467300000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.824494560000000, 0.558387750000000, 0.864467300000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.324494560000000, 0.558387750000000, 0.635532700000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.571264540000000, 0.250000000000000, 0.851178270000000 ] mass: 79.904000 reduced_to: 16supercell: lattice: - [ 16.836849740000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.411545000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.498249100000001 ] # c points: - symbol: Sb # 1 coordinates: [ 0.236965370000000, 0.125000000000000, 0.247646780000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.736965370000000, 0.125000000000000, 0.247646780000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 3 coordinates: [ 0.236965370000000, 0.625000000000000, 0.247646780000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 4 coordinates: [ 0.736965370000000, 0.625000000000000, 0.247646780000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 5 coordinates: [ 0.236965370000000, 0.125000000000000, 0.747646780000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 6 coordinates: [ 0.736965370000000, 0.125000000000000, 0.747646780000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 7 coordinates: [ 0.236965370000000, 0.625000000000000, 0.747646780000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 8 coordinates: [ 0.736965370000000, 0.625000000000000, 0.747646780000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 9 coordinates: [ 0.013034630000000, 0.375000000000000, 0.497646780000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.513034630000000, 0.375000000000000, 0.497646780000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 11 coordinates: [ 0.013034630000000, 0.875000000000000, 0.497646780000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 12 coordinates: [ 0.513034630000000, 0.875000000000000, 0.497646780000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 13 coordinates: [ 0.013034630000000, 0.375000000000000, 0.997646780000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 14 coordinates: [ 0.513034630000000, 0.375000000000000, 0.997646780000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 15 coordinates: [ 0.013034630000000, 0.875000000000000, 0.997646780000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 16 coordinates: [ 0.513034630000000, 0.875000000000000, 0.997646780000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 17 coordinates: [ 0.263034630000000, 0.375000000000000, 0.252353220000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.763034630000000, 0.375000000000000, 0.252353220000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 19 coordinates: [ 0.263034630000000, 0.875000000000000, 0.252353220000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 20 coordinates: [ 0.763034630000000, 0.875000000000000, 0.252353220000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 21 coordinates: [ 0.263034630000000, 0.375000000000000, 0.752353220000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 22 coordinates: [ 0.763034630000000, 0.375000000000000, 0.752353220000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 23 coordinates: [ 0.263034630000000, 0.875000000000000, 0.752353220000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 24 coordinates: [ 0.763034630000000, 0.875000000000000, 0.752353220000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 25 coordinates: [ 0.486965370000000, 0.125000000000000, 0.002353220000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.986965370000000, 0.125000000000000, 0.002353220000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.486965370000000, 0.625000000000000, 0.002353220000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 28 coordinates: [ 0.986965370000000, 0.625000000000000, 0.002353220000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 29 coordinates: [ 0.486965370000000, 0.125000000000000, 0.502353220000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 30 coordinates: [ 0.986965370000000, 0.125000000000000, 0.502353220000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 31 coordinates: [ 0.486965370000000, 0.625000000000000, 0.502353220000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 32 coordinates: [ 0.986965370000000, 0.625000000000000, 0.502353220000000 ] mass: 121.760000 reduced_to: 25 - symbol: Br # 33 coordinates: [ 0.162247280000000, 0.470806125000000, 0.317766350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.662247280000000, 0.470806125000000, 0.317766350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.162247280000000, 0.970806125000000, 0.317766350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.662247280000000, 0.970806125000000, 0.317766350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.162247280000000, 0.470806125000000, 0.817766350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 38 coordinates: [ 0.662247280000000, 0.470806125000000, 0.817766350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 39 coordinates: [ 0.162247280000000, 0.970806125000000, 0.817766350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.662247280000000, 0.970806125000000, 0.817766350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.035632270000000, 0.125000000000000, 0.324410865000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.535632270000000, 0.125000000000000, 0.324410865000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.035632270000000, 0.625000000000000, 0.324410865000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.535632270000000, 0.625000000000000, 0.324410865000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.035632270000000, 0.125000000000000, 0.824410865000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 46 coordinates: [ 0.535632270000000, 0.125000000000000, 0.824410865000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 47 coordinates: [ 0.035632270000000, 0.625000000000000, 0.824410865000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 48 coordinates: [ 0.535632270000000, 0.625000000000000, 0.824410865000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 49 coordinates: [ 0.087752720000000, 0.029193875000000, 0.067766350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.587752720000000, 0.029193875000000, 0.067766350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.087752720000000, 0.529193875000000, 0.067766350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.587752720000000, 0.529193875000000, 0.067766350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.087752720000000, 0.029193875000000, 0.567766350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.587752720000000, 0.029193875000000, 0.567766350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.087752720000000, 0.529193875000000, 0.567766350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.587752720000000, 0.529193875000000, 0.567766350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.087752720000000, 0.220806125000000, 0.067766350000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.587752720000000, 0.220806125000000, 0.067766350000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.087752720000000, 0.720806125000000, 0.067766350000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.587752720000000, 0.720806125000000, 0.067766350000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.087752720000000, 0.220806125000000, 0.567766350000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 62 coordinates: [ 0.587752720000000, 0.220806125000000, 0.567766350000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 63 coordinates: [ 0.087752720000000, 0.720806125000000, 0.567766350000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 64 coordinates: [ 0.587752720000000, 0.720806125000000, 0.567766350000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 65 coordinates: [ 0.214367730000000, 0.375000000000000, 0.074410865000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.714367730000000, 0.375000000000000, 0.074410865000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.214367730000000, 0.875000000000000, 0.074410865000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.714367730000000, 0.875000000000000, 0.074410865000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.214367730000000, 0.375000000000000, 0.574410865000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.714367730000000, 0.375000000000000, 0.574410865000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.214367730000000, 0.875000000000000, 0.574410865000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.714367730000000, 0.875000000000000, 0.574410865000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.464367730000000, 0.375000000000000, 0.175589135000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.964367730000000, 0.375000000000000, 0.175589135000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.464367730000000, 0.875000000000000, 0.175589135000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.964367730000000, 0.875000000000000, 0.175589135000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.464367730000000, 0.375000000000000, 0.675589135000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.964367730000000, 0.375000000000000, 0.675589135000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.464367730000000, 0.875000000000000, 0.675589135000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.964367730000000, 0.875000000000000, 0.675589135000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 81 coordinates: [ 0.337752720000000, 0.029193875000000, 0.182233650000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.837752720000000, 0.029193875000000, 0.182233650000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.337752720000000, 0.529193875000000, 0.182233650000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.837752720000000, 0.529193875000000, 0.182233650000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.337752720000000, 0.029193875000000, 0.682233650000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 86 coordinates: [ 0.837752720000000, 0.029193875000000, 0.682233650000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 87 coordinates: [ 0.337752720000000, 0.529193875000000, 0.682233650000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 88 coordinates: [ 0.837752720000000, 0.529193875000000, 0.682233650000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 89 coordinates: [ 0.412247280000000, 0.470806125000000, 0.432233650000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.912247280000000, 0.470806125000000, 0.432233650000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.412247280000000, 0.970806125000000, 0.432233650000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.912247280000000, 0.970806125000000, 0.432233650000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.412247280000000, 0.470806125000000, 0.932233650000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 94 coordinates: [ 0.912247280000000, 0.470806125000000, 0.932233650000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 95 coordinates: [ 0.412247280000000, 0.970806125000000, 0.932233650000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 96 coordinates: [ 0.912247280000000, 0.970806125000000, 0.932233650000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 97 coordinates: [ 0.337752720000000, 0.220806125000000, 0.182233650000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.837752720000000, 0.220806125000000, 0.182233650000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.337752720000000, 0.720806125000000, 0.182233650000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.837752720000000, 0.720806125000000, 0.182233650000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.337752720000000, 0.220806125000000, 0.682233650000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.837752720000000, 0.220806125000000, 0.682233650000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.337752720000000, 0.720806125000000, 0.682233650000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.837752720000000, 0.720806125000000, 0.682233650000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.412247280000000, 0.279193875000000, 0.432233650000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 106 coordinates: [ 0.912247280000000, 0.279193875000000, 0.432233650000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 107 coordinates: [ 0.412247280000000, 0.779193875000000, 0.432233650000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 108 coordinates: [ 0.912247280000000, 0.779193875000000, 0.432233650000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 109 coordinates: [ 0.412247280000000, 0.279193875000000, 0.932233650000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 110 coordinates: [ 0.912247280000000, 0.279193875000000, 0.932233650000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 111 coordinates: [ 0.412247280000000, 0.779193875000000, 0.932233650000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 112 coordinates: [ 0.912247280000000, 0.779193875000000, 0.932233650000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 113 coordinates: [ 0.162247280000000, 0.279193875000000, 0.317766350000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 114 coordinates: [ 0.662247280000000, 0.279193875000000, 0.317766350000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 115 coordinates: [ 0.162247280000000, 0.779193875000000, 0.317766350000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 116 coordinates: [ 0.662247280000000, 0.779193875000000, 0.317766350000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 117 coordinates: [ 0.162247280000000, 0.279193875000000, 0.817766350000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 118 coordinates: [ 0.662247280000000, 0.279193875000000, 0.817766350000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 119 coordinates: [ 0.162247280000000, 0.779193875000000, 0.817766350000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 120 coordinates: [ 0.662247280000000, 0.779193875000000, 0.817766350000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 121 coordinates: [ 0.285632270000000, 0.125000000000000, 0.425589135000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 122 coordinates: [ 0.785632270000000, 0.125000000000000, 0.425589135000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 123 coordinates: [ 0.285632270000000, 0.625000000000000, 0.425589135000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 124 coordinates: [ 0.785632270000000, 0.625000000000000, 0.425589135000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 125 coordinates: [ 0.285632270000000, 0.125000000000000, 0.925589135000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 126 coordinates: [ 0.785632270000000, 0.125000000000000, 0.925589135000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 127 coordinates: [ 0.285632270000000, 0.625000000000000, 0.925589135000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 128 coordinates: [ 0.785632270000000, 0.625000000000000, 0.925589135000000 ] mass: 79.904000 reduced_to: 121born_effective_charge:- # 1 (Sb) - [ 2.840199500000000, 0.000000000000000, 0.167266660000000 ] - [ 0.000000000000000, 5.235076480000000, 0.000000000000000 ] - [ -0.476538970000000, 0.000000000000000, 3.031242930000000 ]- # 2 (Sb) - [ 2.840199500000000, 0.000000000000000, -0.167266660000000 ] - [ 0.000000000000000, 5.235076480000000, 0.000000000000000 ] - [ 0.476538970000000, 0.000000000000000, 3.031242930000000 ]- # 3 (Sb) - [ 2.840199500000000, 0.000000000000000, 0.167266660000000 ] - [ 0.000000000000000, 5.235076480000000, 0.000000000000000 ] - [ -0.476538970000000, 0.000000000000000, 3.031242930000000 ]- # 4 (Sb) - [ 2.840199500000000, 0.000000000000000, -0.167266660000000 ] - [ 0.000000000000000, 5.235076480000000, 0.000000000000000 ] - [ 0.476538970000000, 0.000000000000000, 3.031242930000000 ]- # 5 (Br) - [ -0.966463360000000, 0.047141540000000, 0.392531800000000 ] - [ 0.588814190000000, -2.309837740000000, -0.035630580000000 ] - [ 0.567730060000000, -0.156984430000000, -0.661879000000000 ]- # 6 (Br) - [ -0.907272780000000, 0.000000000000000, 0.798137420000000 ] - [ 0.000000000000000, -0.615401000000000, 0.000000000000000 ] - [ 0.796477160000000, 0.000000000000000, -1.707484920000000 ]- # 7 (Br) - [ -0.966463360000000, 0.047141540000000, -0.392531800000000 ] - [ 0.588814190000000, -2.309837740000000, 0.035630580000000 ] - [ -0.567730060000000, 0.156984430000000, -0.661879000000000 ]- # 8 (Br) - [ -0.966463360000000, -0.047141540000000, -0.392531800000000 ] - [ -0.588814190000000, -2.309837740000000, -0.035630580000000 ] - 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