# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b0a0284c-b238-4776-8b38-fd50557c96f0/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 BaCu2SnSe4 / Ama2 (40) / materials id 12364](https://mdr.nims.go.jp/datasets/625b293a-5478-4ee1-ae4d-04b6f746c119) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.015084370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.586075615000000, 3.349872525000000 ] # b - [ 0.000000000000000, -5.586075615000000, 3.349872525000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.629404760000000, 0.453019050000000, 0.009578390000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.870595240000000, 0.453019050000000, 0.009578390000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.129404760000000, 0.009578390000000, 0.453019050000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.370595240000000, 0.009578390000000, 0.453019050000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.250000000000000, 0.317906060000000, 0.444525360000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.750000000000000, 0.743522080000000, 0.961466820000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.750000000000000, 0.444525360000000, 0.317906060000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.250000000000000, 0.961466820000000, 0.743522080000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.431749320000000, 0.646396280000000, 0.130864800000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.568250680000000, 0.130864800000000, 0.646396280000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.068250680000000, 0.646396280000000, 0.130864800000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.931749320000000, 0.130864800000000, 0.646396280000000 ] mass: 78.960000 - symbol: Sn # 13 coordinates: [ 0.750000000000000, 0.078672470000000, 0.378134130000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.250000000000000, 0.378134130000000, 0.078672470000000 ] mass: 118.710000 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.627657990000000, 0.627657990000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.627657990000000, 0.627657990000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.090784597412938, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.089508276375167, 0.149259410998035 ] # b* - [ 0.000000000000000, -0.089508276375167, 0.149259410998035 ] # c*unit_cell: lattice: - [ 11.015084370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.172151230000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.699745050000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.629404760000000, 0.221720330000000, 0.231298720000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.870595240000000, 0.221720330000000, 0.231298720000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.129404760000000, 0.778279670000000, 0.231298720000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.370595240000000, 0.778279670000000, 0.231298720000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.629404760000000, 0.721720330000000, 0.731298720000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.870595240000000, 0.721720330000000, 0.731298720000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 7 coordinates: [ 0.129404760000000, 0.278279670000000, 0.731298720000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 8 coordinates: [ 0.370595240000000, 0.278279670000000, 0.731298720000000 ] mass: 63.546000 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.250000000000000, 0.936690350000000, 0.381215710000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.750000000000000, 0.891027630000000, 0.852494450000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.750000000000000, 0.063309650000000, 0.381215710000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.250000000000000, 0.108972370000000, 0.852494450000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.431749320000000, 0.257765740000000, 0.388630540000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.568250680000000, 0.742234260000000, 0.388630540000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.068250680000000, 0.257765740000000, 0.388630540000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.931749320000000, 0.742234260000000, 0.388630540000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.250000000000000, 0.436690350000000, 0.881215710000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 18 coordinates: [ 0.750000000000000, 0.391027630000000, 0.352494450000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.750000000000000, 0.563309650000000, 0.881215710000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.250000000000000, 0.608972370000000, 0.352494450000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 21 coordinates: [ 0.431749320000000, 0.757765740000000, 0.888630540000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.568250680000000, 0.242234260000000, 0.888630540000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.068250680000000, 0.757765740000000, 0.888630540000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.931749320000000, 0.242234260000000, 0.888630540000000 ] mass: 78.960000 reduced_to: 16 - symbol: Sn # 25 coordinates: [ 0.750000000000000, 0.850269170000000, 0.228403300000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.250000000000000, 0.149730830000000, 0.228403300000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 27 coordinates: [ 0.750000000000000, 0.350269170000000, 0.728403300000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.250000000000000, 0.649730830000000, 0.728403300000000 ] mass: 118.710000 reduced_to: 26 - symbol: Ba # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.627657990000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.627657990000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.127657990000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.127657990000000 ] mass: 137.327000 reduced_to: 30supercell: lattice: - [ 22.030168740000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.172151230000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.399490100000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.314702380000000, 0.221720330000000, 0.115649360000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.814702380000000, 0.221720330000000, 0.115649360000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.314702380000000, 0.221720330000000, 0.615649360000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.814702380000000, 0.221720330000000, 0.615649360000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.435297620000000, 0.221720330000000, 0.115649360000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.935297620000000, 0.221720330000000, 0.115649360000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.435297620000000, 0.221720330000000, 0.615649360000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.935297620000000, 0.221720330000000, 0.615649360000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.064702380000000, 0.778279670000000, 0.115649360000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.564702380000000, 0.778279670000000, 0.115649360000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.064702380000000, 0.778279670000000, 0.615649360000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.564702380000000, 0.778279670000000, 0.615649360000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.185297620000000, 0.778279670000000, 0.115649360000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.685297620000000, 0.778279670000000, 0.115649360000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.185297620000000, 0.778279670000000, 0.615649360000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.685297620000000, 0.778279670000000, 0.615649360000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.314702380000000, 0.721720330000000, 0.365649360000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.814702380000000, 0.721720330000000, 0.365649360000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.314702380000000, 0.721720330000000, 0.865649360000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.814702380000000, 0.721720330000000, 0.865649360000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.435297620000000, 0.721720330000000, 0.365649360000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 22 coordinates: [ 0.935297620000000, 0.721720330000000, 0.365649360000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 23 coordinates: [ 0.435297620000000, 0.721720330000000, 0.865649360000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 24 coordinates: [ 0.935297620000000, 0.721720330000000, 0.865649360000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 25 coordinates: [ 0.064702380000000, 0.278279670000000, 0.365649360000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 26 coordinates: [ 0.564702380000000, 0.278279670000000, 0.365649360000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 27 coordinates: [ 0.064702380000000, 0.278279670000000, 0.865649360000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 28 coordinates: [ 0.564702380000000, 0.278279670000000, 0.865649360000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 29 coordinates: [ 0.185297620000000, 0.278279670000000, 0.365649360000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 30 coordinates: [ 0.685297620000000, 0.278279670000000, 0.365649360000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 31 coordinates: [ 0.185297620000000, 0.278279670000000, 0.865649360000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 32 coordinates: [ 0.685297620000000, 0.278279670000000, 0.865649360000000 ] mass: 63.546000 reduced_to: 13 - symbol: Se # 33 coordinates: [ 0.125000000000000, 0.936690350000000, 0.190607855000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.625000000000000, 0.936690350000000, 0.190607855000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.125000000000000, 0.936690350000000, 0.690607855000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.625000000000000, 0.936690350000000, 0.690607855000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.375000000000000, 0.891027630000000, 0.426247225000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.875000000000000, 0.891027630000000, 0.426247225000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.375000000000000, 0.891027630000000, 0.926247225000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.875000000000000, 0.891027630000000, 0.926247225000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.375000000000000, 0.063309650000000, 0.190607855000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.875000000000000, 0.063309650000000, 0.190607855000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.375000000000000, 0.063309650000000, 0.690607855000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.875000000000000, 0.063309650000000, 0.690607855000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.125000000000000, 0.108972370000000, 0.426247225000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.625000000000000, 0.108972370000000, 0.426247225000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.125000000000000, 0.108972370000000, 0.926247225000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.625000000000000, 0.108972370000000, 0.926247225000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.215874660000000, 0.257765740000000, 0.194315270000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.715874660000000, 0.257765740000000, 0.194315270000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.215874660000000, 0.257765740000000, 0.694315270000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.715874660000000, 0.257765740000000, 0.694315270000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.284125340000000, 0.742234260000000, 0.194315270000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.784125340000000, 0.742234260000000, 0.194315270000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.284125340000000, 0.742234260000000, 0.694315270000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.784125340000000, 0.742234260000000, 0.694315270000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.034125340000000, 0.257765740000000, 0.194315270000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.534125340000000, 0.257765740000000, 0.194315270000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.034125340000000, 0.257765740000000, 0.694315270000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.534125340000000, 0.257765740000000, 0.694315270000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.465874660000000, 0.742234260000000, 0.194315270000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.965874660000000, 0.742234260000000, 0.194315270000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.465874660000000, 0.742234260000000, 0.694315270000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.965874660000000, 0.742234260000000, 0.694315270000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.125000000000000, 0.436690350000000, 0.440607855000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 66 coordinates: [ 0.625000000000000, 0.436690350000000, 0.440607855000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 67 coordinates: [ 0.125000000000000, 0.436690350000000, 0.940607855000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 68 coordinates: [ 0.625000000000000, 0.436690350000000, 0.940607855000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 69 coordinates: [ 0.375000000000000, 0.391027630000000, 0.176247225000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 70 coordinates: [ 0.875000000000000, 0.391027630000000, 0.176247225000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 71 coordinates: [ 0.375000000000000, 0.391027630000000, 0.676247225000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 72 coordinates: [ 0.875000000000000, 0.391027630000000, 0.676247225000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 73 coordinates: [ 0.375000000000000, 0.563309650000000, 0.440607855000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.875000000000000, 0.563309650000000, 0.440607855000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.375000000000000, 0.563309650000000, 0.940607855000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.875000000000000, 0.563309650000000, 0.940607855000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.125000000000000, 0.608972370000000, 0.176247225000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 78 coordinates: [ 0.625000000000000, 0.608972370000000, 0.176247225000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 79 coordinates: [ 0.125000000000000, 0.608972370000000, 0.676247225000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 80 coordinates: [ 0.625000000000000, 0.608972370000000, 0.676247225000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 81 coordinates: [ 0.215874660000000, 0.757765740000000, 0.444315270000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.715874660000000, 0.757765740000000, 0.444315270000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.215874660000000, 0.757765740000000, 0.944315270000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.715874660000000, 0.757765740000000, 0.944315270000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.284125340000000, 0.242234260000000, 0.444315270000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 86 coordinates: [ 0.784125340000000, 0.242234260000000, 0.444315270000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 87 coordinates: [ 0.284125340000000, 0.242234260000000, 0.944315270000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 88 coordinates: [ 0.784125340000000, 0.242234260000000, 0.944315270000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 89 coordinates: [ 0.034125340000000, 0.757765740000000, 0.444315270000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.534125340000000, 0.757765740000000, 0.444315270000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.034125340000000, 0.757765740000000, 0.944315270000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.534125340000000, 0.757765740000000, 0.944315270000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.465874660000000, 0.242234260000000, 0.444315270000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 94 coordinates: [ 0.965874660000000, 0.242234260000000, 0.444315270000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 95 coordinates: [ 0.465874660000000, 0.242234260000000, 0.944315270000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 96 coordinates: [ 0.965874660000000, 0.242234260000000, 0.944315270000000 ] mass: 78.960000 reduced_to: 61 - symbol: Sn # 97 coordinates: [ 0.375000000000000, 0.850269170000000, 0.114201650000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 98 coordinates: [ 0.875000000000000, 0.850269170000000, 0.114201650000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 99 coordinates: [ 0.375000000000000, 0.850269170000000, 0.614201650000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 100 coordinates: [ 0.875000000000000, 0.850269170000000, 0.614201650000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 101 coordinates: [ 0.125000000000000, 0.149730830000000, 0.114201650000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 102 coordinates: [ 0.625000000000000, 0.149730830000000, 0.114201650000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 103 coordinates: [ 0.125000000000000, 0.149730830000000, 0.614201650000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 104 coordinates: [ 0.625000000000000, 0.149730830000000, 0.614201650000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 105 coordinates: [ 0.375000000000000, 0.350269170000000, 0.364201650000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 106 coordinates: [ 0.875000000000000, 0.350269170000000, 0.364201650000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 107 coordinates: [ 0.375000000000000, 0.350269170000000, 0.864201650000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 108 coordinates: [ 0.875000000000000, 0.350269170000000, 0.864201650000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 109 coordinates: [ 0.125000000000000, 0.649730830000000, 0.364201650000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 110 coordinates: [ 0.625000000000000, 0.649730830000000, 0.364201650000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 111 coordinates: [ 0.125000000000000, 0.649730830000000, 0.864201650000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 112 coordinates: [ 0.625000000000000, 0.649730830000000, 0.864201650000000 ] mass: 118.710000 reduced_to: 101 - symbol: Ba # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.313828995000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.313828995000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.000000000000000, 0.813828995000000 ] mass: 137.327000 reduced_to: 113 - 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