# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/877844e3-940e-420b-9136-f819093fd4ef/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 Rb3Sb2Br9 / P-3m1 (164) / materials id 28222](https://mdr.nims.go.jp/datasets/f4a9e3d8-f66c-4df3-a924-3eebbf5fe6bd) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.768847940000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.884423980000000, 6.728019680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.596106360000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.832969420000000, 0.665938860000000, 0.659479420000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.832969420000000, 0.167030580000000, 0.659479420000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.334061140000000, 0.167030580000000, 0.659479420000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.665938860000000, 0.832969420000000, 0.340520580000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.167030580000000, 0.832969420000000, 0.340520580000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.167030580000000, 0.334061140000000, 0.340520580000000 ] mass: 79.904000 - symbol: Rb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.338804990000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.661195010000000 ] mass: 85.467800 - symbol: Sb # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.810793640000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.189206360000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.128719213932768, 0.074316072940975, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148632145499313, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.104208932507080 ] # c*unit_cell: lattice: - [ 7.768847940000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.884423980000000, 6.728019680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.596106360000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.832969420000000, 0.665938860000000, 0.659479420000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.832969420000000, 0.167030580000000, 0.659479420000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.334061140000000, 0.167030580000000, 0.659479420000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.665938860000000, 0.832969420000000, 0.340520580000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.167030580000000, 0.832969420000000, 0.340520580000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.167030580000000, 0.334061140000000, 0.340520580000000 ] mass: 79.904000 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.338804990000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.661195010000000 ] mass: 85.467800 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.810793640000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.189206360000000 ] mass: 121.760000 reduced_to: 14supercell: lattice: - [ 15.537695879999999, 0.000000000000000, 0.000000000000000 ] # a - [ -7.768847960000000, 13.456039360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.192212720000001 ] # c points: - symbol: Br # 1 coordinates: [ 0.416484710000000, 0.332969430000000, 0.329739710000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.916484710000000, 0.332969430000000, 0.329739710000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.416484710000000, 0.832969430000000, 0.329739710000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.916484710000000, 0.832969430000000, 0.329739710000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.416484710000000, 0.332969430000000, 0.829739710000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.916484710000000, 0.332969430000000, 0.829739710000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 7 coordinates: [ 0.416484710000000, 0.832969430000000, 0.829739710000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.916484710000000, 0.832969430000000, 0.829739710000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 9 coordinates: [ 0.416484710000000, 0.083515290000000, 0.329739710000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.916484710000000, 0.083515290000000, 0.329739710000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 11 coordinates: [ 0.416484710000000, 0.583515290000000, 0.329739710000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 12 coordinates: [ 0.916484710000000, 0.583515290000000, 0.329739710000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 13 coordinates: [ 0.416484710000000, 0.083515290000000, 0.829739710000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 14 coordinates: [ 0.916484710000000, 0.083515290000000, 0.829739710000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 15 coordinates: [ 0.416484710000000, 0.583515290000000, 0.829739710000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 16 coordinates: [ 0.916484710000000, 0.583515290000000, 0.829739710000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 17 coordinates: [ 0.167030570000000, 0.083515290000000, 0.329739710000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.667030570000000, 0.083515290000000, 0.329739710000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.167030570000000, 0.583515290000000, 0.329739710000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.667030570000000, 0.583515290000000, 0.329739710000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 21 coordinates: [ 0.167030570000000, 0.083515290000000, 0.829739710000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 22 coordinates: [ 0.667030570000000, 0.083515290000000, 0.829739710000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 23 coordinates: [ 0.167030570000000, 0.583515290000000, 0.829739710000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 24 coordinates: [ 0.667030570000000, 0.583515290000000, 0.829739710000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 25 coordinates: [ 0.332969430000000, 0.416484710000000, 0.170260290000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.832969430000000, 0.416484710000000, 0.170260290000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.332969430000000, 0.916484710000000, 0.170260290000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.832969430000000, 0.916484710000000, 0.170260290000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.332969430000000, 0.416484710000000, 0.670260290000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 30 coordinates: [ 0.832969430000000, 0.416484710000000, 0.670260290000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 31 coordinates: [ 0.332969430000000, 0.916484710000000, 0.670260290000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 32 coordinates: [ 0.832969430000000, 0.916484710000000, 0.670260290000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 33 coordinates: [ 0.083515290000000, 0.416484710000000, 0.170260290000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.583515290000000, 0.416484710000000, 0.170260290000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.083515290000000, 0.916484710000000, 0.170260290000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.583515290000000, 0.916484710000000, 0.170260290000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.083515290000000, 0.416484710000000, 0.670260290000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 38 coordinates: [ 0.583515290000000, 0.416484710000000, 0.670260290000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 39 coordinates: [ 0.083515290000000, 0.916484710000000, 0.670260290000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.583515290000000, 0.916484710000000, 0.670260290000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 65 coordinates: [ 0.083515290000000, 0.167030570000000, 0.170260290000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.583515290000000, 0.167030570000000, 0.170260290000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.083515290000000, 0.667030570000000, 0.170260290000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.583515290000000, 0.667030570000000, 0.170260290000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.083515290000000, 0.167030570000000, 0.670260290000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.583515290000000, 0.167030570000000, 0.670260290000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.083515290000000, 0.667030570000000, 0.670260290000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.583515290000000, 0.667030570000000, 0.670260290000000 ] mass: 79.904000 reduced_to: 65 - symbol: Rb # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.169402495000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.169402495000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.169402495000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.169402495000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.669402495000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.669402495000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.669402495000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.669402495000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.330597505000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.330597505000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.330597505000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.330597505000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.830597505000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.830597505000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.830597505000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.830597505000000 ] mass: 85.467800 reduced_to: 89 - symbol: Sb # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.405396820000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.405396820000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.405396820000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.405396820000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.905396820000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.905396820000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.905396820000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.905396820000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.094603180000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.094603180000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.094603180000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.094603180000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.594603180000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.594603180000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.594603180000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.594603180000000 ] mass: 121.760000 reduced_to: 105born_effective_charge:- # 1 (Br) - [ -0.538909660000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.184302850000000, 1.052556710000000 ] - [ 0.000000000000000, 1.240938820000000, -1.355452000000000 ]- # 2 (Br) - [ -1.772954552500000, 0.712476153327634, 0.911540850572505 ] - [ 0.712476148426281, -0.950257957500000, -0.526278353645157 ] - [ 1.074684541732386, -0.620469411597327, -1.355452000000000 ]- # 3 (Br) - [ -1.772954552500000, -0.712476149659259, -0.911540850572505 ] - [ -0.712476152094657, -0.950257957500000, -0.526278356354843 ] - [ -1.074684541732386, -0.620469408402673, -1.355452000000000 ]- # 4 (Br) - [ -1.772954552500000, -0.712476149659259, -0.911540850572505 ] - [ -0.712476152094657, -0.950257957500000, -0.526278356354843 ] - [ -1.074684541732386, -0.620469408402673, -1.355452000000000 ]- # 5 (Br) - [ -1.772954552500000, 0.712476153327634, 0.911540850572505 ] - [ 0.712476148426281, -0.950257957500000, -0.526278353645157 ] - [ 1.074684541732386, -0.620469411597327, -1.355452000000000 ]- # 6 (Br) - [ -0.626153070000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.677961380000000, 1.882237840000000 ] - [ 0.000000000000000, 1.209824250000000, -1.623822880000000 ]- # 7 (Br) - [ -2.165009302500000, 0.888459063134006, 1.630065786814807 ] - [ 0.888459057022011, -1.139105147500000, -0.941118917577198 ] - [ 1.047738533707872, -0.604912126557276, -1.623822880000000 ]- # 8 (Br) - [ -2.165009302500001, -0.888459058559536, -1.630065786814807 ] - [ -0.888459061596481, -1.139105147500000, -0.941118922422802 ] - [ -1.047738533707872, -0.604912123442723, -1.623822880000000 ]- # 9 (Br) - [ -0.538909660000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.184302850000000, 1.052556710000000 ] - [ 0.000000000000000, 1.240938820000000, -1.355452000000000 ]- # 10 (Rb) - [ 1.486230860000000, 0.000000000000000, 0.000000000000000 ] - 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