# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/80e4548e-1817-4bcf-b71e-eec2c7bbce45/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 Cs3Sb2Br9 / P-3m1 (164) / materials id 579560](https://mdr.nims.go.jp/datasets/f695afeb-afa8-43a3-97cc-fee01cdd7d00) ## 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: - [ 7.844008460000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.922004240000000, 6.793110600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.650245829999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333738820000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666261180000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Sb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.812229960000000 ] mass: 121.760000 - symbol: Sb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.187770040000000 ] mass: 121.760000 - symbol: Br # 6 coordinates: [ 0.662898880000000, 0.831449440000000, 0.338360380000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.831449440000000, 0.662898880000000, 0.661639620000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.168550560000000, 0.831449440000000, 0.338360380000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.831449440000000, 0.168550560000000, 0.661639620000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.337101120000000, 0.168550560000000, 0.661639620000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.168550560000000, 0.337101120000000, 0.338360380000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.127485839045105, 0.073603983611699, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.147207966848059, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.103624303216325 ] # c*unit_cell: lattice: - [ 7.844008460000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.922004240000000, 6.793110600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.650245829999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333738820000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666261180000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.812229960000000 ] mass: 121.760000 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.187770040000000 ] mass: 121.760000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.662898880000000, 0.831449440000000, 0.338360380000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.831449440000000, 0.662898880000000, 0.661639620000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.168550560000000, 0.831449440000000, 0.338360380000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.831449440000000, 0.168550560000000, 0.661639620000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.337101120000000, 0.168550560000000, 0.661639620000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.168550560000000, 0.337101120000000, 0.338360380000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 14supercell: lattice: - [ 15.688016920000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.844008480000000, 13.586221200000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.300491659999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.166869410000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.166869410000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.166869410000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.166869410000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.666869410000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.666869410000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.666869410000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.666869410000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.333130590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.333130590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.333130590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.333130590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.833130590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.833130590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.833130590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.833130590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Sb # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.406114980000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.406114980000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.406114980000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.406114980000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.906114980000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.906114980000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.906114980000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.906114980000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.093885020000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.093885020000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.093885020000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.093885020000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.593885020000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.593885020000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.593885020000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.593885020000000 ] mass: 121.760000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.331449440000000, 0.415724720000000, 0.169180190000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.831449440000000, 0.415724720000000, 0.169180190000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.331449440000000, 0.915724720000000, 0.169180190000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.831449440000000, 0.915724720000000, 0.169180190000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.331449440000000, 0.415724720000000, 0.669180190000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 46 coordinates: [ 0.831449440000000, 0.415724720000000, 0.669180190000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 47 coordinates: [ 0.331449440000000, 0.915724720000000, 0.669180190000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 48 coordinates: [ 0.831449440000000, 0.915724720000000, 0.669180190000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 49 coordinates: [ 0.415724720000000, 0.331449440000000, 0.330819810000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.915724720000000, 0.331449440000000, 0.330819810000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.415724720000000, 0.831449440000000, 0.330819810000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.915724720000000, 0.831449440000000, 0.330819810000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.415724720000000, 0.331449440000000, 0.830819810000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.915724720000000, 0.331449440000000, 0.830819810000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.415724720000000, 0.831449440000000, 0.830819810000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.915724720000000, 0.831449440000000, 0.830819810000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.084275280000000, 0.415724720000000, 0.169180190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.584275280000000, 0.415724720000000, 0.169180190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.084275280000000, 0.915724720000000, 0.169180190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.584275280000000, 0.915724720000000, 0.169180190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.084275280000000, 0.415724720000000, 0.669180190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 62 coordinates: [ 0.584275280000000, 0.415724720000000, 0.669180190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 63 coordinates: [ 0.084275280000000, 0.915724720000000, 0.669180190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 64 coordinates: [ 0.584275280000000, 0.915724720000000, 0.669180190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.415724720000000, 0.084275280000000, 0.330819810000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.915724720000000, 0.084275280000000, 0.330819810000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.415724720000000, 0.584275280000000, 0.330819810000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.915724720000000, 0.584275280000000, 0.330819810000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.415724720000000, 0.084275280000000, 0.830819810000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.915724720000000, 0.084275280000000, 0.830819810000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.415724720000000, 0.584275280000000, 0.830819810000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.915724720000000, 0.584275280000000, 0.830819810000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 81 coordinates: [ 0.168550560000000, 0.084275280000000, 0.330819810000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.668550560000000, 0.084275280000000, 0.330819810000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.168550560000000, 0.584275280000000, 0.330819810000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.668550560000000, 0.584275280000000, 0.330819810000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.168550560000000, 0.084275280000000, 0.830819810000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 86 coordinates: [ 0.668550560000000, 0.084275280000000, 0.830819810000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 87 coordinates: [ 0.168550560000000, 0.584275280000000, 0.830819810000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 88 coordinates: [ 0.668550560000000, 0.584275280000000, 0.830819810000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 89 coordinates: [ 0.084275280000000, 0.168550560000000, 0.169180190000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.584275280000000, 0.168550560000000, 0.169180190000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.084275280000000, 0.668550560000000, 0.169180190000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.584275280000000, 0.668550560000000, 0.169180190000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.084275280000000, 0.168550560000000, 0.669180190000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 94 coordinates: [ 0.584275280000000, 0.168550560000000, 0.669180190000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 95 coordinates: [ 0.084275280000000, 0.668550560000000, 0.669180190000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 96 coordinates: [ 0.584275280000000, 0.668550560000000, 0.669180190000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 105born_effective_charge:- # 1 (Cs) - [ 1.253857210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.253857210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.599773900000000 ]- # 2 (Cs) - [ 1.253857210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.253857210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.599773900000000 ]- # 3 (Cs) - [ 1.523169290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.523169290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.887665890000000 ]- # 4 (Sb) - [ 4.580127700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.580127700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.453736780000000 ]- # 5 (Sb) - [ 4.580127700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.580127700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.453736780000000 ]- # 6 (Br) - [ -1.758163330000000, -0.686326670000000, -0.880671480000000 ] - [ -0.686326670000000, -0.965661550000000, -0.508455920000000 ] - [ -1.032284230000000, -0.595989580000000, -1.354450640000000 ]- # 7 (Br) - [ -0.569410663485221, -0.000000003141796, -0.000000002699854 ] - [ -0.000000000882590, -2.154414216514779, 1.016911832730879 ] - [ -0.000000002520320, 1.191979158673888, -1.354450640000000 ]- # 8 (Br) - [ -1.758163326514779, 0.686326673252865, 0.880671482699854 ] - [ 0.686326670771522, -0.965661553485221, -0.508455912730879 ] - [ 1.032284232520319, -0.595989578673887, -1.354450640000000 ]- # 9 (Br) - [ -2.179629720000000, 0.877124780000000, 1.574311060000000 ] - [ 0.877124780000000, -1.166813260000000, -0.908928920000000 ] - [ 1.013628050000000, -0.585218430000000, -1.622661150000000 ]- # 10 (Br) - [ -1.758163326514779, 0.686326673252865, 0.880671482699854 ] - 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