# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8a26c9a3-93e4-4100-b823-2921c0a3395e/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 GaBr2 / Pnna (52) / materials id 28384](https://mdr.nims.go.jp/datasets/d1d5d5f2-5b5a-43d4-af58-86f79dfa03a9) ## 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: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.418667990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.782912260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.930780349999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.750000000000000, 0.000000000000000, 0.679315620000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.750000000000000, 0.500000000000000, 0.820684380000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.320684380000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.250000000000000, 0.500000000000000, 0.179315620000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.144652270000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.355347730000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.855347730000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.644652270000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 - symbol: Br # 9 coordinates: [ 0.836214940000000, 0.188381410000000, 0.548523660000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.836214940000000, 0.311618590000000, 0.951476340000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.663785060000000, 0.688381410000000, 0.951476340000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.663785060000000, 0.811618590000000, 0.548523660000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.163785060000000, 0.811618590000000, 0.451476340000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.163785060000000, 0.688381410000000, 0.048523660000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.336214940000000, 0.311618590000000, 0.048523660000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.336214940000000, 0.188381410000000, 0.451476340000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.496893950000000, 0.043993580000000, 0.814179270000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.496893950000000, 0.456006420000000, 0.685820730000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.003106050000000, 0.543993580000000, 0.685820730000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.003106050000000, 0.956006420000000, 0.814179270000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.503106050000000, 0.956006420000000, 0.185820730000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.503106050000000, 0.543993580000000, 0.314179270000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.996893950000000, 0.456006420000000, 0.314179270000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.996893950000000, 0.043993580000000, 0.185820730000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.134795087386031, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.102219050260602, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.100697021256743 ] # c*unit_cell: lattice: - [ 7.418667990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.782912260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.930780349999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.750000000000000, 0.000000000000000, 0.679315620000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.750000000000000, 0.500000000000000, 0.820684380000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.320684380000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.250000000000000, 0.500000000000000, 0.179315620000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.144652270000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.355347730000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.855347730000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.644652270000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.836214940000000, 0.188381410000000, 0.548523660000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.836214940000000, 0.311618590000000, 0.951476340000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.663785060000000, 0.688381410000000, 0.951476340000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.663785060000000, 0.811618590000000, 0.548523660000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.163785060000000, 0.811618590000000, 0.451476340000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.163785060000000, 0.688381410000000, 0.048523660000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.336214940000000, 0.311618590000000, 0.048523660000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.336214940000000, 0.188381410000000, 0.451476340000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.496893950000000, 0.043993580000000, 0.814179270000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.496893950000000, 0.456006420000000, 0.685820730000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.003106050000000, 0.543993580000000, 0.685820730000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.003106050000000, 0.956006420000000, 0.814179270000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.503106050000000, 0.956006420000000, 0.185820730000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.503106050000000, 0.543993580000000, 0.314179270000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.996893950000000, 0.456006420000000, 0.314179270000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.996893950000000, 0.043993580000000, 0.185820730000000 ] mass: 79.904000 reduced_to: 24supercell: lattice: - [ 14.837335980000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 19.565824520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.930780349999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.375000000000000, 0.000000000000000, 0.679315620000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.875000000000000, 0.000000000000000, 0.679315620000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.375000000000000, 0.500000000000000, 0.679315620000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.875000000000000, 0.500000000000000, 0.679315620000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.375000000000000, 0.250000000000000, 0.820684380000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.875000000000000, 0.250000000000000, 0.820684380000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.375000000000000, 0.750000000000000, 0.820684380000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 8 coordinates: [ 0.875000000000000, 0.750000000000000, 0.820684380000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 9 coordinates: [ 0.125000000000000, 0.000000000000000, 0.320684380000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.625000000000000, 0.000000000000000, 0.320684380000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.125000000000000, 0.500000000000000, 0.320684380000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.625000000000000, 0.500000000000000, 0.320684380000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.125000000000000, 0.250000000000000, 0.179315620000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.625000000000000, 0.250000000000000, 0.179315620000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.125000000000000, 0.750000000000000, 0.179315620000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.625000000000000, 0.750000000000000, 0.179315620000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.072326135000000, 0.125000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.572326135000000, 0.125000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.072326135000000, 0.625000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.572326135000000, 0.625000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.177673865000000, 0.375000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.677673865000000, 0.375000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.177673865000000, 0.875000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.677673865000000, 0.875000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.427673865000000, 0.375000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.927673865000000, 0.375000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.427673865000000, 0.875000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.927673865000000, 0.875000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.322326135000000, 0.125000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.822326135000000, 0.125000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.322326135000000, 0.625000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.822326135000000, 0.625000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.418107470000000, 0.094190705000000, 0.548523660000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.918107470000000, 0.094190705000000, 0.548523660000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.418107470000000, 0.594190705000000, 0.548523660000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.918107470000000, 0.594190705000000, 0.548523660000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.418107470000000, 0.155809295000000, 0.951476340000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.918107470000000, 0.155809295000000, 0.951476340000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.418107470000000, 0.655809295000000, 0.951476340000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.918107470000000, 0.655809295000000, 0.951476340000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.331892530000000, 0.344190705000000, 0.951476340000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.831892530000000, 0.344190705000000, 0.951476340000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.331892530000000, 0.844190705000000, 0.951476340000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.831892530000000, 0.844190705000000, 0.951476340000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.331892530000000, 0.405809295000000, 0.548523660000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.831892530000000, 0.405809295000000, 0.548523660000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.331892530000000, 0.905809295000000, 0.548523660000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.831892530000000, 0.905809295000000, 0.548523660000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.081892530000000, 0.405809295000000, 0.451476340000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.581892530000000, 0.405809295000000, 0.451476340000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.081892530000000, 0.905809295000000, 0.451476340000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.581892530000000, 0.905809295000000, 0.451476340000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.081892530000000, 0.344190705000000, 0.048523660000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.581892530000000, 0.344190705000000, 0.048523660000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.081892530000000, 0.844190705000000, 0.048523660000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.581892530000000, 0.844190705000000, 0.048523660000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.168107470000000, 0.155809295000000, 0.048523660000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.668107470000000, 0.155809295000000, 0.048523660000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.168107470000000, 0.655809295000000, 0.048523660000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.668107470000000, 0.655809295000000, 0.048523660000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.168107470000000, 0.094190705000000, 0.451476340000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.668107470000000, 0.094190705000000, 0.451476340000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.168107470000000, 0.594190705000000, 0.451476340000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.668107470000000, 0.594190705000000, 0.451476340000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.248446975000000, 0.021996790000000, 0.814179270000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.748446975000000, 0.021996790000000, 0.814179270000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.248446975000000, 0.521996790000000, 0.814179270000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.748446975000000, 0.521996790000000, 0.814179270000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.248446975000000, 0.228003210000000, 0.685820730000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.748446975000000, 0.228003210000000, 0.685820730000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.248446975000000, 0.728003210000000, 0.685820730000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.748446975000000, 0.728003210000000, 0.685820730000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.001553025000000, 0.271996790000000, 0.685820730000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.501553025000000, 0.271996790000000, 0.685820730000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.001553025000000, 0.771996790000000, 0.685820730000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.501553025000000, 0.771996790000000, 0.685820730000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.001553025000000, 0.478003210000000, 0.814179270000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.501553025000000, 0.478003210000000, 0.814179270000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.001553025000000, 0.978003210000000, 0.814179270000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.501553025000000, 0.978003210000000, 0.814179270000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 81 coordinates: [ 0.251553025000000, 0.478003210000000, 0.185820730000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.751553025000000, 0.478003210000000, 0.185820730000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.251553025000000, 0.978003210000000, 0.185820730000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.751553025000000, 0.978003210000000, 0.185820730000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.251553025000000, 0.271996790000000, 0.314179270000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.751553025000000, 0.271996790000000, 0.314179270000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.251553025000000, 0.771996790000000, 0.314179270000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.751553025000000, 0.771996790000000, 0.314179270000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.498446975000000, 0.228003210000000, 0.314179270000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.998446975000000, 0.228003210000000, 0.314179270000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.498446975000000, 0.728003210000000, 0.314179270000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.998446975000000, 0.728003210000000, 0.314179270000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.498446975000000, 0.021996790000000, 0.185820730000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 94 coordinates: [ 0.998446975000000, 0.021996790000000, 0.185820730000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 95 coordinates: [ 0.498446975000000, 0.521996790000000, 0.185820730000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 96 coordinates: [ 0.998446975000000, 0.521996790000000, 0.185820730000000 ] mass: 79.904000 reduced_to: 93born_effective_charge:- # 1 (Ga) - [ 2.989934460000000, 0.324033100000000, 0.000000000000000 ] - [ 0.398945810000000, 2.517923430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.092280220000000 ]- # 2 (Ga) - [ 2.989934460000000, -0.324033100000000, 0.000000000000000 ] - [ -0.398945810000000, 2.517923430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.092280220000000 ]- # 3 (Ga) - [ 2.989934460000000, 0.324033100000000, 0.000000000000000 ] - [ 0.398945810000000, 2.517923430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.092280220000000 ]- # 4 (Ga) - [ 2.989934460000000, -0.324033100000000, 0.000000000000000 ] - [ -0.398945810000000, 2.517923430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.092280220000000 ]- # 5 (Ga) - [ 2.337231750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.195587260000000, 0.244690510000000 ] - [ 0.000000000000000, 0.390561120000000, 1.829881340000000 ]- # 6 (Ga) - [ 2.337231750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.195587260000000, -0.244690510000000 ] - [ 0.000000000000000, -0.390561120000000, 1.829881340000000 ]- # 7 (Ga) - [ 2.337231750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.195587260000000, 0.244690510000000 ] - [ 0.000000000000000, 0.390561120000000, 1.829881340000000 ]- # 8 (Ga) - [ 2.337231750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.195587260000000, -0.244690510000000 ] - [ 0.000000000000000, -0.390561120000000, 1.829881340000000 ]- # 9 (Br) - [ -1.028136870000000, -0.323594760000000, -0.389774910000000 ] - [ -0.334288860000000, -1.145609950000000, 0.377177940000000 ] - [ -0.301341410000000, 0.386630970000000, -1.258065620000000 ]- # 10 (Br) - [ -1.028136870000000, 0.323594760000000, 0.389774910000000 ] - [ 0.334288860000000, -1.145609950000000, 0.377177940000000 ] - [ 0.301341410000000, 0.386630970000000, -1.258065620000000 ]- # 11 (Br) - [ -1.028136870000000, 0.323594760000000, -0.389774910000000 ] - [ 0.334288860000000, -1.145609950000000, -0.377177940000000 ] - [ -0.301341410000000, -0.386630970000000, -1.258065620000000 ]- # 12 (Br) - [ -1.028136870000000, -0.323594760000000, 0.389774910000000 ] - [ -0.334288860000000, -1.145609950000000, -0.377177940000000 ] - [ 0.301341410000000, -0.386630970000000, -1.258065620000000 ]- # 13 (Br) - [ -1.028136870000000, -0.323594760000000, -0.389774910000000 ] - [ -0.334288860000000, -1.145609950000000, 0.377177940000000 ] - [ -0.301341410000000, 0.386630970000000, -1.258065620000000 ]- # 14 (Br) - [ -1.028136870000000, 0.323594760000000, 0.389774910000000 ] - [ 0.334288860000000, -1.145609950000000, 0.377177940000000 ] - [ 0.301341410000000, 0.386630970000000, -1.258065620000000 ]- # 15 (Br) - [ -1.028136870000000, 0.323594760000000, -0.389774910000000 ] - [ 0.334288860000000, -1.145609950000000, -0.377177940000000 ] - [ -0.301341410000000, -0.386630970000000, -1.258065620000000 ]- # 16 (Br) - [ -1.028136870000000, -0.323594760000000, 0.389774910000000 ] - [ -0.334288860000000, -1.145609950000000, -0.377177940000000 ] - [ 0.301341410000000, -0.386630970000000, -1.258065620000000 ]- # 17 (Br) - [ -1.635446230000000, 0.120717830000000, 0.573474610000000 ] - [ 0.081215320000000, -1.211145390000000, -0.224380690000000 ] - [ 0.498163840000000, -0.167980460000000, -0.703015170000000 ]- # 18 (Br) - [ -1.635446230000000, -0.120717830000000, -0.573474610000000 ] - [ -0.081215320000000, -1.211145390000000, -0.224380690000000 ] - [ -0.498163840000000, -0.167980460000000, -0.703015170000000 ]- # 19 (Br) - 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