# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0404ab2a-0707-4419-9378-0ba7006b35b2/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 CuMo3Br7 / Pn-3 (201) / materials id 571184](https://mdr.nims.go.jp/datasets/c93490a9-78aa-4820-884a-0cdbbac097c5) ## 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: "Pn-3" number: 201 Hall_symbol: "P 2 2 3 -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.364983750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.364983750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.364983750000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.192860370000000, 0.192860370000000, 0.192860370000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.807139630000000, 0.807139630000000, 0.192860370000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.192860370000000, 0.807139630000000, 0.807139630000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.692860370000000, 0.692860370000000, 0.307139630000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.692860370000000, 0.307139630000000, 0.692860370000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.307139630000000, 0.307139630000000, 0.307139630000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.807139630000000, 0.192860370000000, 0.807139630000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.307139630000000, 0.692860370000000, 0.692860370000000 ] mass: 63.546000 - symbol: Mo # 9 coordinates: [ 0.774772530000000, 0.280819540000000, 0.382839760000000 ] mass: 95.960000 - symbol: Mo # 10 coordinates: [ 0.382839760000000, 0.774772530000000, 0.280819540000000 ] mass: 95.960000 - symbol: Mo # 11 coordinates: [ 0.719180460000000, 0.617160240000000, 0.774772530000000 ] mass: 95.960000 - symbol: Mo # 12 coordinates: [ 0.882839760000000, 0.725227470000000, 0.780819540000000 ] mass: 95.960000 - symbol: Mo # 13 coordinates: [ 0.219180460000000, 0.882839760000000, 0.274772530000000 ] mass: 95.960000 - symbol: Mo # 14 coordinates: [ 0.780819540000000, 0.882839760000000, 0.725227470000000 ] mass: 95.960000 - symbol: Mo # 15 coordinates: [ 0.280819540000000, 0.382839760000000, 0.774772530000000 ] mass: 95.960000 - symbol: Mo # 16 coordinates: [ 0.617160240000000, 0.774772530000000, 0.719180460000000 ] mass: 95.960000 - symbol: Mo # 17 coordinates: [ 0.719180460000000, 0.382839760000000, 0.225227470000000 ] mass: 95.960000 - symbol: Mo # 18 coordinates: [ 0.725227470000000, 0.219180460000000, 0.117160240000000 ] mass: 95.960000 - symbol: Mo # 19 coordinates: [ 0.882839760000000, 0.274772530000000, 0.219180460000000 ] mass: 95.960000 - symbol: Mo # 20 coordinates: [ 0.219180460000000, 0.117160240000000, 0.725227470000000 ] mass: 95.960000 - symbol: Mo # 21 coordinates: [ 0.225227470000000, 0.719180460000000, 0.382839760000000 ] mass: 95.960000 - symbol: Mo # 22 coordinates: [ 0.774772530000000, 0.719180460000000, 0.617160240000000 ] mass: 95.960000 - symbol: Mo # 23 coordinates: [ 0.780819540000000, 0.117160240000000, 0.274772530000000 ] mass: 95.960000 - symbol: Mo # 24 coordinates: [ 0.280819540000000, 0.617160240000000, 0.225227470000000 ] mass: 95.960000 - symbol: Mo # 25 coordinates: [ 0.725227470000000, 0.780819540000000, 0.882839760000000 ] mass: 95.960000 - symbol: Mo # 26 coordinates: [ 0.225227470000000, 0.280819540000000, 0.617160240000000 ] mass: 95.960000 - symbol: Mo # 27 coordinates: [ 0.117160240000000, 0.725227470000000, 0.219180460000000 ] mass: 95.960000 - symbol: Mo # 28 coordinates: [ 0.617160240000000, 0.225227470000000, 0.280819540000000 ] mass: 95.960000 - symbol: Mo # 29 coordinates: [ 0.274772530000000, 0.219180460000000, 0.882839760000000 ] mass: 95.960000 - symbol: Mo # 30 coordinates: [ 0.117160240000000, 0.274772530000000, 0.780819540000000 ] mass: 95.960000 - symbol: Mo # 31 coordinates: [ 0.382839760000000, 0.225227470000000, 0.719180460000000 ] mass: 95.960000 - symbol: Mo # 32 coordinates: [ 0.274772530000000, 0.780819540000000, 0.117160240000000 ] mass: 95.960000 - symbol: Br # 33 coordinates: [ 0.112727770000000, 0.112727770000000, 0.887272230000000 ] mass: 79.904000 - symbol: Br # 34 coordinates: [ 0.564553050000000, 0.674717420000000, 0.875536680000000 ] mass: 79.904000 - symbol: Br # 35 coordinates: [ 0.431587490000000, 0.184634520000000, 0.328479620000000 ] mass: 79.904000 - symbol: Br # 36 coordinates: [ 0.568412510000000, 0.184634520000000, 0.671520380000000 ] mass: 79.904000 - symbol: Br # 37 coordinates: [ 0.828479620000000, 0.931587490000000, 0.315365480000000 ] mass: 79.904000 - symbol: Br # 38 coordinates: [ 0.124463320000000, 0.564553050000000, 0.325282580000000 ] mass: 79.904000 - symbol: Br # 39 coordinates: [ 0.612727770000000, 0.387272230000000, 0.387272230000000 ] mass: 79.904000 - symbol: Br # 40 coordinates: [ 0.171520380000000, 0.068412510000000, 0.315365480000000 ] mass: 79.904000 - symbol: Br # 41 coordinates: [ 0.887272230000000, 0.887272230000000, 0.887272230000000 ] mass: 79.904000 - symbol: Br # 42 coordinates: [ 0.387272230000000, 0.612727770000000, 0.387272230000000 ] mass: 79.904000 - symbol: Br # 43 coordinates: [ 0.624463320000000, 0.935446950000000, 0.825282580000000 ] mass: 79.904000 - symbol: Br # 44 coordinates: [ 0.124463320000000, 0.435446950000000, 0.674717420000000 ] mass: 79.904000 - symbol: Br # 45 coordinates: [ 0.064553050000000, 0.825282580000000, 0.375536680000000 ] mass: 79.904000 - symbol: Br # 46 coordinates: [ 0.068412510000000, 0.684634520000000, 0.828479620000000 ] mass: 79.904000 - symbol: Br # 47 coordinates: [ 0.671520380000000, 0.431587490000000, 0.815365480000000 ] mass: 79.904000 - symbol: Br # 48 coordinates: [ 0.328479620000000, 0.431587490000000, 0.184634520000000 ] mass: 79.904000 - symbol: Br # 49 coordinates: [ 0.564553050000000, 0.325282580000000, 0.124463320000000 ] mass: 79.904000 - symbol: Br # 50 coordinates: [ 0.875536680000000, 0.435446950000000, 0.325282580000000 ] mass: 79.904000 - symbol: Br # 51 coordinates: [ 0.184634520000000, 0.328479620000000, 0.431587490000000 ] mass: 79.904000 - symbol: Br # 52 coordinates: [ 0.612727770000000, 0.612727770000000, 0.612727770000000 ] mass: 79.904000 - symbol: Br # 53 coordinates: [ 0.828479620000000, 0.068412510000000, 0.684634520000000 ] mass: 79.904000 - symbol: Br # 54 coordinates: [ 0.171520380000000, 0.931587490000000, 0.684634520000000 ] mass: 79.904000 - symbol: Br # 55 coordinates: [ 0.624463320000000, 0.064553050000000, 0.174717420000000 ] mass: 79.904000 - symbol: Br # 56 coordinates: [ 0.315365480000000, 0.828479620000000, 0.931587490000000 ] mass: 79.904000 - symbol: Br # 57 coordinates: [ 0.112727770000000, 0.887272230000000, 0.112727770000000 ] mass: 79.904000 - symbol: Br # 58 coordinates: [ 0.935446950000000, 0.174717420000000, 0.375536680000000 ] mass: 79.904000 - symbol: Br # 59 coordinates: [ 0.387272230000000, 0.387272230000000, 0.612727770000000 ] mass: 79.904000 - symbol: Br # 60 coordinates: [ 0.825282580000000, 0.624463320000000, 0.935446950000000 ] mass: 79.904000 - symbol: Br # 61 coordinates: [ 0.684634520000000, 0.828479620000000, 0.068412510000000 ] mass: 79.904000 - symbol: Br # 62 coordinates: [ 0.184634520000000, 0.671520380000000, 0.568412510000000 ] mass: 79.904000 - symbol: Br # 63 coordinates: [ 0.174717420000000, 0.624463320000000, 0.064553050000000 ] mass: 79.904000 - symbol: Br # 64 coordinates: [ 0.684634520000000, 0.171520380000000, 0.931587490000000 ] mass: 79.904000 - symbol: Br # 65 coordinates: [ 0.887272230000000, 0.112727770000000, 0.112727770000000 ] mass: 79.904000 - symbol: Br # 66 coordinates: [ 0.825282580000000, 0.375536680000000, 0.064553050000000 ] mass: 79.904000 - symbol: Br # 67 coordinates: [ 0.674717420000000, 0.875536680000000, 0.564553050000000 ] mass: 79.904000 - symbol: Br # 68 coordinates: [ 0.174717420000000, 0.375536680000000, 0.935446950000000 ] mass: 79.904000 - symbol: Br # 69 coordinates: [ 0.325282580000000, 0.875536680000000, 0.435446950000000 ] mass: 79.904000 - symbol: Br # 70 coordinates: [ 0.064553050000000, 0.174717420000000, 0.624463320000000 ] mass: 79.904000 - symbol: Br # 71 coordinates: [ 0.375536680000000, 0.935446950000000, 0.174717420000000 ] mass: 79.904000 - symbol: Br # 72 coordinates: [ 0.931587490000000, 0.684634520000000, 0.171520380000000 ] mass: 79.904000 - symbol: Br # 73 coordinates: [ 0.068412510000000, 0.315365480000000, 0.171520380000000 ] mass: 79.904000 - symbol: Br # 74 coordinates: [ 0.815365480000000, 0.671520380000000, 0.431587490000000 ] mass: 79.904000 - symbol: Br # 75 coordinates: [ 0.375536680000000, 0.064553050000000, 0.825282580000000 ] mass: 79.904000 - symbol: Br # 76 coordinates: [ 0.435446950000000, 0.674717420000000, 0.124463320000000 ] mass: 79.904000 - symbol: Br # 77 coordinates: [ 0.325282580000000, 0.124463320000000, 0.564553050000000 ] mass: 79.904000 - symbol: Br # 78 coordinates: [ 0.671520380000000, 0.568412510000000, 0.184634520000000 ] mass: 79.904000 - symbol: Br # 79 coordinates: [ 0.315365480000000, 0.171520380000000, 0.068412510000000 ] mass: 79.904000 - symbol: Br # 80 coordinates: [ 0.931587490000000, 0.315365480000000, 0.828479620000000 ] mass: 79.904000 - symbol: Br # 81 coordinates: [ 0.568412510000000, 0.815365480000000, 0.328479620000000 ] mass: 79.904000 - symbol: Br # 82 coordinates: [ 0.435446950000000, 0.325282580000000, 0.875536680000000 ] mass: 79.904000 - symbol: Br # 83 coordinates: [ 0.875536680000000, 0.564553050000000, 0.674717420000000 ] mass: 79.904000 - symbol: Br # 84 coordinates: [ 0.935446950000000, 0.825282580000000, 0.624463320000000 ] mass: 79.904000 - symbol: Br # 85 coordinates: [ 0.674717420000000, 0.124463320000000, 0.435446950000000 ] mass: 79.904000 - symbol: Br # 86 coordinates: [ 0.328479620000000, 0.568412510000000, 0.815365480000000 ] mass: 79.904000 - symbol: Br # 87 coordinates: [ 0.815365480000000, 0.328479620000000, 0.568412510000000 ] mass: 79.904000 - symbol: Br # 88 coordinates: [ 0.431587490000000, 0.815365480000000, 0.671520380000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.074822388018242, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.074822388018242, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074822388018242 ] # c*unit_cell: lattice: - [ 13.364983750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.364983750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.364983750000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.192860370000000, 0.192860370000000, 0.192860370000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.807139630000000, 0.807139630000000, 0.192860370000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.192860370000000, 0.807139630000000, 0.807139630000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.692860370000000, 0.692860370000000, 0.307139630000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.692860370000000, 0.307139630000000, 0.692860370000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.307139630000000, 0.307139630000000, 0.307139630000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.807139630000000, 0.192860370000000, 0.807139630000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.307139630000000, 0.692860370000000, 0.692860370000000 ] mass: 63.546000 reduced_to: 8 - symbol: Mo # 9 coordinates: [ 0.774772530000000, 0.280819540000000, 0.382839760000000 ] mass: 95.960000 reduced_to: 9 - symbol: Mo # 10 coordinates: [ 0.382839760000000, 0.774772530000000, 0.280819540000000 ] mass: 95.960000 reduced_to: 10 - symbol: Mo # 11 coordinates: [ 0.719180460000000, 0.617160240000000, 0.774772530000000 ] mass: 95.960000 reduced_to: 11 - symbol: Mo # 12 coordinates: [ 0.882839760000000, 0.725227470000000, 0.780819540000000 ] mass: 95.960000 reduced_to: 12 - symbol: Mo # 13 coordinates: [ 0.219180460000000, 0.882839760000000, 0.274772530000000 ] mass: 95.960000 reduced_to: 13 - symbol: Mo # 14 coordinates: [ 0.780819540000000, 0.882839760000000, 0.725227470000000 ] mass: 95.960000 reduced_to: 14 - symbol: Mo # 15 coordinates: [ 0.280819540000000, 0.382839760000000, 0.774772530000000 ] mass: 95.960000 reduced_to: 15 - symbol: Mo # 16 coordinates: [ 0.617160240000000, 0.774772530000000, 0.719180460000000 ] mass: 95.960000 reduced_to: 16 - symbol: Mo # 17 coordinates: [ 0.719180460000000, 0.382839760000000, 0.225227470000000 ] mass: 95.960000 reduced_to: 17 - symbol: Mo # 18 coordinates: [ 0.725227470000000, 0.219180460000000, 0.117160240000000 ] mass: 95.960000 reduced_to: 18 - symbol: Mo # 19 coordinates: [ 0.882839760000000, 0.274772530000000, 0.219180460000000 ] mass: 95.960000 reduced_to: 19 - symbol: Mo # 20 coordinates: [ 0.219180460000000, 0.117160240000000, 0.725227470000000 ] mass: 95.960000 reduced_to: 20 - symbol: Mo # 21 coordinates: [ 0.225227470000000, 0.719180460000000, 0.382839760000000 ] mass: 95.960000 reduced_to: 21 - symbol: Mo # 22 coordinates: [ 0.774772530000000, 0.719180460000000, 0.617160240000000 ] mass: 95.960000 reduced_to: 22 - symbol: Mo # 23 coordinates: [ 0.780819540000000, 0.117160240000000, 0.274772530000000 ] mass: 95.960000 reduced_to: 23 - symbol: Mo # 24 coordinates: [ 0.280819540000000, 0.617160240000000, 0.225227470000000 ] mass: 95.960000 reduced_to: 24 - symbol: Mo # 25 coordinates: [ 0.725227470000000, 0.780819540000000, 0.882839760000000 ] mass: 95.960000 reduced_to: 25 - symbol: Mo # 26 coordinates: [ 0.225227470000000, 0.280819540000000, 0.617160240000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 27 coordinates: [ 0.117160240000000, 0.725227470000000, 0.219180460000000 ] mass: 95.960000 reduced_to: 27 - symbol: Mo # 28 coordinates: [ 0.617160240000000, 0.225227470000000, 0.280819540000000 ] mass: 95.960000 reduced_to: 28 - symbol: Mo # 29 coordinates: [ 0.274772530000000, 0.219180460000000, 0.882839760000000 ] mass: 95.960000 reduced_to: 29 - symbol: Mo # 30 coordinates: [ 0.117160240000000, 0.274772530000000, 0.780819540000000 ] mass: 95.960000 reduced_to: 30 - symbol: Mo # 31 coordinates: [ 0.382839760000000, 0.225227470000000, 0.719180460000000 ] mass: 95.960000 reduced_to: 31 - symbol: Mo # 32 coordinates: [ 0.274772530000000, 0.780819540000000, 0.117160240000000 ] mass: 95.960000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.112727770000000, 0.112727770000000, 0.887272230000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.564553050000000, 0.674717420000000, 0.875536680000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.431587490000000, 0.184634520000000, 0.328479620000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.568412510000000, 0.184634520000000, 0.671520380000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.828479620000000, 0.931587490000000, 0.315365480000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.124463320000000, 0.564553050000000, 0.325282580000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 39 coordinates: [ 0.612727770000000, 0.387272230000000, 0.387272230000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.171520380000000, 0.068412510000000, 0.315365480000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 41 coordinates: [ 0.887272230000000, 0.887272230000000, 0.887272230000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.387272230000000, 0.612727770000000, 0.387272230000000 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 43 coordinates: [ 0.624463320000000, 0.935446950000000, 0.825282580000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.124463320000000, 0.435446950000000, 0.674717420000000 ] mass: 79.904000 reduced_to: 44 - symbol: Br # 45 coordinates: [ 0.064553050000000, 0.825282580000000, 0.375536680000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.068412510000000, 0.684634520000000, 0.828479620000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 47 coordinates: [ 0.671520380000000, 0.431587490000000, 0.815365480000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.328479620000000, 0.431587490000000, 0.184634520000000 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 49 coordinates: [ 0.564553050000000, 0.325282580000000, 0.124463320000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.875536680000000, 0.435446950000000, 0.325282580000000 ] mass: 79.904000 reduced_to: 50 - symbol: Br # 51 coordinates: [ 0.184634520000000, 0.328479620000000, 0.431587490000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.612727770000000, 0.612727770000000, 0.612727770000000 ] mass: 79.904000 reduced_to: 52 - symbol: Br # 53 coordinates: [ 0.828479620000000, 0.068412510000000, 0.684634520000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.171520380000000, 0.931587490000000, 0.684634520000000 ] mass: 79.904000 reduced_to: 54 - symbol: Br # 55 coordinates: [ 0.624463320000000, 0.064553050000000, 0.174717420000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.315365480000000, 0.828479620000000, 0.931587490000000 ] mass: 79.904000 reduced_to: 56 - symbol: Br # 57 coordinates: [ 0.112727770000000, 0.887272230000000, 0.112727770000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.935446950000000, 0.174717420000000, 0.375536680000000 ] mass: 79.904000 reduced_to: 58 - symbol: Br # 59 coordinates: [ 0.387272230000000, 0.387272230000000, 0.612727770000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.825282580000000, 0.624463320000000, 0.935446950000000 ] mass: 79.904000 reduced_to: 60 - symbol: Br # 61 coordinates: [ 0.684634520000000, 0.828479620000000, 0.068412510000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.184634520000000, 0.671520380000000, 0.568412510000000 ] mass: 79.904000 reduced_to: 62 - symbol: Br # 63 coordinates: [ 0.174717420000000, 0.624463320000000, 0.064553050000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 64 coordinates: [ 0.684634520000000, 0.171520380000000, 0.931587490000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 65 coordinates: [ 0.887272230000000, 0.112727770000000, 0.112727770000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.825282580000000, 0.375536680000000, 0.064553050000000 ] mass: 79.904000 reduced_to: 66 - symbol: Br # 67 coordinates: [ 0.674717420000000, 0.875536680000000, 0.564553050000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.174717420000000, 0.375536680000000, 0.935446950000000 ] mass: 79.904000 reduced_to: 68 - symbol: Br # 69 coordinates: [ 0.325282580000000, 0.875536680000000, 0.435446950000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.064553050000000, 0.174717420000000, 0.624463320000000 ] mass: 79.904000 reduced_to: 70 - symbol: Br # 71 coordinates: [ 0.375536680000000, 0.935446950000000, 0.174717420000000 ] mass: 79.904000 reduced_to: 71 - symbol: Br # 72 coordinates: [ 0.931587490000000, 0.684634520000000, 0.171520380000000 ] mass: 79.904000 reduced_to: 72 - symbol: Br # 73 coordinates: [ 0.068412510000000, 0.315365480000000, 0.171520380000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.815365480000000, 0.671520380000000, 0.431587490000000 ] mass: 79.904000 reduced_to: 74 - symbol: Br # 75 coordinates: [ 0.375536680000000, 0.064553050000000, 0.825282580000000 ] mass: 79.904000 reduced_to: 75 - symbol: Br # 76 coordinates: [ 0.435446950000000, 0.674717420000000, 0.124463320000000 ] mass: 79.904000 reduced_to: 76 - symbol: Br # 77 coordinates: [ 0.325282580000000, 0.124463320000000, 0.564553050000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.671520380000000, 0.568412510000000, 0.184634520000000 ] mass: 79.904000 reduced_to: 78 - 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