# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3eaedc5e-61a7-4c16-814e-2bedce99aedd/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 Tb2Cs3Br9 / R-3c (167) / materials id 669304](https://mdr.nims.go.jp/datasets/ac75680f-e208-4789-89de-0b7404d9e28f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.759222906666672, 3.902439163333329, 6.409352156666659 ] # a - [ -6.759222903333327, 3.902439163333329, 6.409352156666659 ] # b - [ -0.000000003333327, -7.804878326666670, 6.409352156666659 ] # c points: - symbol: Tb # 1 coordinates: [ 0.350371760000000, 0.350371770000000, 0.350371760000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.649628230000000, 0.649628240000001, 0.649628230000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.850371760000000, 0.850371770000002, 0.850371760000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.149628230000000, 0.149628240000003, 0.149628230000000 ] mass: 158.925350 - symbol: Cs # 5 coordinates: [ 0.412786220000000, 0.749999990000000, 0.087213780000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.087213770000000, 0.412786220000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.587213780000000, 0.250000000000001, 0.912786220000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.087213780000000, 0.412786210000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.912786220000001, 0.587213780000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.912786220000000, 0.587213780000001, 0.250000000000000 ] mass: 132.905452 - symbol: Br # 11 coordinates: [ 0.766685800000000, 0.411625780000001, 0.578952890000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.421047120000000, 0.233314210000000, 0.588374220000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.250000000000000, 0.408276720000003, 0.091723290000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.408276720000000, 0.091723290000003, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.733314200000000, 0.921047110000001, 0.088374220000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.078952890000000, 0.911625770000000, 0.266685800000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.750000000000000, 0.591723290000001, 0.908276720000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.908276720000000, 0.750000000000001, 0.591723290000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.411625780000000, 0.578952890000001, 0.766685800000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.091723290000000, 0.250000000000003, 0.408276720000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.578952890000000, 0.766685800000001, 0.411625780000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.088374220000000, 0.733314200000001, 0.921047110000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.266685800000000, 0.078952880000000, 0.911625780000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.588374220000000, 0.421047120000000, 0.233314210000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.233314210000000, 0.588374220000000, 0.421047120000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.591723290000000, 0.908276720000001, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.911625780000000, 0.266685790000000, 0.078952890000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.921047110000000, 0.088374220000001, 0.733314200000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.073973000598950, 0.042708331781146, 0.052007336340010 ] # a* - [ -0.073973000598950, 0.042708331844331, 0.052007336340010 ] # b* - [ 0.000000000000000, -0.085416663625478, 0.052007336340010 ] # c*unit_cell: lattice: - [ 13.518445809999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.759222900000000, 11.707317489999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.228056469999999 ] # c points: - symbol: Tb # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017038430000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.316294900000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.517038430000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.816294900000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.350371760000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.649628240000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850371760000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.149628240000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.683705100000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.982961570000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.183705100000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.482961570000000 ] mass: 158.925350 reduced_to: 4 - symbol: Cs # 13 coordinates: [ 0.329452890000000, 0.996119550000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.666666670000000, 0.670547110000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.337213780000000, 0.337213780000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.003880450000000, 0.333333330000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.662786220000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.662786220000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.996119550000000, 0.329452890000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 20 coordinates: [ 0.333333330000000, 0.003880450000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 21 coordinates: [ 0.003880450000000, 0.670547110000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 22 coordinates: [ 0.670547110000000, 0.666666670000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 23 coordinates: [ 0.666666670000000, 0.996119550000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.329452890000000, 0.333333330000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 25 coordinates: [ 0.662786220000000, 0.662786220000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 26 coordinates: [ 0.000000000000000, 0.337213780000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 27 coordinates: [ 0.670547110000000, 0.003880450000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 28 coordinates: [ 0.337213780000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 29 coordinates: [ 0.333333330000000, 0.329452890000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 30 coordinates: [ 0.996119550000000, 0.666666670000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 18 - symbol: Br # 31 coordinates: [ 0.514264310000000, 0.673468600000000, 0.252421490000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.340135270000000, 0.492537630000000, 0.080911850000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.333333330000000, 0.824943380000000, 0.916666670000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.491610050000000, 0.666666670000000, 0.916666670000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.485735690000000, 0.159204290000000, 0.247578510000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.993198070000000, 0.819069020000000, 0.085754820000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.333333330000000, 0.508389950000000, 0.416666670000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.491610050000000, 0.824943380000000, 0.416666670000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 39 coordinates: [ 0.159204290000000, 0.485735690000000, 0.252421490000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.175056620000000, 0.508389950000000, 0.916666670000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 41 coordinates: [ 0.326531400000000, 0.840795710000000, 0.252421490000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.840795710000000, 0.326531400000000, 0.247578510000000 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 43 coordinates: [ 0.180930980000000, 0.174129040000000, 0.085754820000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.507462370000000, 0.847597640000000, 0.080911850000000 ] mass: 79.904000 reduced_to: 44 - symbol: Br # 45 coordinates: [ 0.152402360000000, 0.659864730000000, 0.080911850000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.175056620000000, 0.666666670000000, 0.416666670000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 47 coordinates: [ 0.825870960000000, 0.006801930000000, 0.085754820000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.673468600000000, 0.514264310000000, 0.247578510000000 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 49 coordinates: [ 0.180930980000000, 0.006801930000000, 0.585754820000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 50 coordinates: [ 0.006801930000000, 0.825870960000000, 0.414245180000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 51 coordinates: [ 0.000000000000000, 0.158276710000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 52 coordinates: [ 0.158276710000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 53 coordinates: [ 0.152402360000000, 0.492537630000000, 0.580911850000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 54 coordinates: [ 0.659864730000000, 0.152402360000000, 0.419088150000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 55 coordinates: [ 0.000000000000000, 0.841723290000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 56 coordinates: [ 0.158276710000000, 0.158276710000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 57 coordinates: [ 0.825870960000000, 0.819069020000000, 0.585754820000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 58 coordinates: [ 0.841723290000000, 0.841723290000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 59 coordinates: [ 0.993198070000000, 0.174129040000000, 0.585754820000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 60 coordinates: [ 0.507462370000000, 0.659864730000000, 0.580911850000000 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 61 coordinates: [ 0.847597640000000, 0.507462370000000, 0.419088150000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 62 coordinates: [ 0.174129040000000, 0.180930980000000, 0.414245180000000 ] mass: 79.904000 reduced_to: 44 - symbol: Br # 63 coordinates: [ 0.819069020000000, 0.993198070000000, 0.414245180000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 64 coordinates: [ 0.841723290000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 65 coordinates: [ 0.492537630000000, 0.340135270000000, 0.419088150000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 66 coordinates: [ 0.340135270000000, 0.847597640000000, 0.580911850000000 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 67 coordinates: [ 0.847597640000000, 0.340135270000000, 0.919088150000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 68 coordinates: [ 0.673468600000000, 0.159204290000000, 0.747578510000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 69 coordinates: [ 0.666666670000000, 0.491610050000000, 0.583333330000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 70 coordinates: [ 0.824943380000000, 0.333333330000000, 0.583333330000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 71 coordinates: [ 0.819069020000000, 0.825870960000000, 0.914245180000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 72 coordinates: [ 0.326531400000000, 0.485735690000000, 0.752421490000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 73 coordinates: [ 0.666666670000000, 0.175056620000000, 0.083333330000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 74 coordinates: [ 0.824943380000000, 0.491610050000000, 0.083333330000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 75 coordinates: [ 0.492537630000000, 0.152402360000000, 0.919088150000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 76 coordinates: [ 0.508389950000000, 0.175056620000000, 0.583333330000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 77 coordinates: [ 0.659864730000000, 0.507462370000000, 0.919088150000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 78 coordinates: [ 0.174129040000000, 0.993198070000000, 0.914245180000000 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 79 coordinates: [ 0.514264310000000, 0.840795710000000, 0.752421490000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 80 coordinates: [ 0.840795710000000, 0.514264310000000, 0.747578510000000 ] mass: 79.904000 reduced_to: 44 - symbol: Br # 81 coordinates: [ 0.485735690000000, 0.326531400000000, 0.747578510000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 82 coordinates: [ 0.508389950000000, 0.333333330000000, 0.083333330000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 83 coordinates: [ 0.159204290000000, 0.673468600000000, 0.752421490000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 84 coordinates: [ 0.006801930000000, 0.180930980000000, 0.914245180000000 ] mass: 79.904000 reduced_to: 48supercell: lattice: - [ 13.518445809999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.759222900000000, 11.707317489999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.228056469999999 ] # c points: - symbol: Tb # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017038430000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.316294900000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.517038430000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.816294900000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.350371760000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.649628240000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850371760000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.149628240000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.683705100000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.982961570000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.183705100000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.482961570000000 ] mass: 158.925350 reduced_to: 4 - symbol: Cs # 13 coordinates: [ 0.329452890000000, 0.996119550000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.666666670000000, 0.670547110000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.337213780000000, 0.337213780000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.003880450000000, 0.333333330000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.662786220000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.662786220000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.996119550000000, 0.329452890000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 20 coordinates: [ 0.333333330000000, 0.003880450000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 21 coordinates: [ 0.003880450000000, 0.670547110000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 22 coordinates: [ 0.670547110000000, 0.666666670000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 23 coordinates: [ 0.666666670000000, 0.996119550000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.329452890000000, 0.333333330000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 25 coordinates: [ 0.662786220000000, 0.662786220000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 26 coordinates: [ 0.000000000000000, 0.337213780000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 27 coordinates: [ 0.670547110000000, 0.003880450000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 28 coordinates: [ 0.337213780000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 29 coordinates: [ 0.333333330000000, 0.329452890000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 30 coordinates: [ 0.996119550000000, 0.666666670000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 18 - symbol: Br # 31 coordinates: [ 0.514264310000000, 0.673468600000000, 0.252421490000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.340135270000000, 0.492537630000000, 0.080911850000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.333333330000000, 0.824943380000000, 0.916666670000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.491610050000000, 0.666666670000000, 0.916666670000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.485735690000000, 0.159204290000000, 0.247578510000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.993198070000000, 0.819069020000000, 0.085754820000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.333333330000000, 0.508389950000000, 0.416666670000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.491610050000000, 0.824943380000000, 0.416666670000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 39 coordinates: [ 0.159204290000000, 0.485735690000000, 0.252421490000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.175056620000000, 0.508389950000000, 0.916666670000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 41 coordinates: [ 0.326531400000000, 0.840795710000000, 0.252421490000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.840795710000000, 0.326531400000000, 0.247578510000000 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 43 coordinates: [ 0.180930980000000, 0.174129040000000, 0.085754820000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.507462370000000, 0.847597640000000, 0.080911850000000 ] mass: 79.904000 reduced_to: 44 - 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