# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ba77f1f-04a6-431d-b0b2-3d26012b4670/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 TlPb8Br9O4 / P4/n (85) / materials id 560133](https://mdr.nims.go.jp/datasets/1c1ad2ac-869d-4c22-b302-ddc4c152e7f7) ## 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: "P4/n" number: 85 Hall_symbol: "P 4ab -1ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.245743279999999, -0.000000020000000, 0.000000000000000 ] # a - [ 0.000000020000000, 12.245743279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.149790189999999 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.662452730000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.337547270000000 ] mass: 204.383300 - symbol: Pb # 3 coordinates: [ 0.581282640000000, 0.733532610000000, 0.829510600000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.443476460000000, 0.359730760000000, 0.352588450000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.918717360000000, 0.766467390000000, 0.170489400000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.640269240000000, 0.443476460000000, 0.647411550000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.359730760000000, 0.556523540000000, 0.647411550000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.056523540000000, 0.140269240000000, 0.647411550000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.081282640000000, 0.233532610000000, 0.170489400000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.233532610000000, 0.918717360000000, 0.829510600000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.859730760000000, 0.056523540000000, 0.352588450000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.733532610000000, 0.418717360000000, 0.170489400000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.418717360000000, 0.266467390000000, 0.829510600000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.140269240000000, 0.943476460000000, 0.352588450000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.556523540000000, 0.640269240000000, 0.352588450000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.266467390000000, 0.581282640000000, 0.170489400000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.943476460000000, 0.859730760000000, 0.647411550000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.766467390000000, 0.081282640000000, 0.829510600000000 ] mass: 207.200000 - symbol: Br # 19 coordinates: [ 0.117229920000000, 0.709831690000000, 0.885124450000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.382770080000000, 0.790168310000000, 0.114875550000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.709831690000000, 0.882770080000000, 0.114875550000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.681833010000000, 0.882246590000000, 0.596506860000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.818166990000000, 0.617753410000000, 0.403493140000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.882246590000000, 0.318166990000000, 0.403493140000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.617229920000000, 0.209831690000000, 0.114875550000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.290168310000000, 0.117229920000000, 0.114875550000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.318166990000000, 0.117753410000000, 0.596506860000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 29 coordinates: [ 0.209831690000000, 0.382770080000000, 0.885124450000000 ] mass: 79.904000 - symbol: Br # 30 coordinates: [ 0.181833010000000, 0.382246590000000, 0.403493140000000 ] mass: 79.904000 - symbol: Br # 31 coordinates: [ 0.790168310000000, 0.617229920000000, 0.885124450000000 ] mass: 79.904000 - symbol: Br # 32 coordinates: [ 0.617753410000000, 0.181833010000000, 0.596506860000000 ] mass: 79.904000 - symbol: Br # 33 coordinates: [ 0.117753410000000, 0.681833010000000, 0.403493140000000 ] mass: 79.904000 - symbol: Br # 34 coordinates: [ 0.882770080000000, 0.290168310000000, 0.885124450000000 ] mass: 79.904000 - symbol: Br # 35 coordinates: [ 0.382246590000000, 0.818166990000000, 0.596506860000000 ] mass: 79.904000 - symbol: Br # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: O # 37 coordinates: [ 0.453640040000000, 0.391423090000000, 0.629871140000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.391423090000000, 0.546359960000000, 0.370128860000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.953640040000000, 0.891423090000000, 0.370128860000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.891423090000000, 0.046359960000000, 0.629871140000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.108576910000000, 0.953640040000000, 0.629871140000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.608576910000000, 0.453640040000000, 0.370128860000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.546359960000000, 0.608576910000000, 0.629871140000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.046359960000000, 0.108576910000000, 0.370128860000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.081661029235622, -0.000000000133370, 0.000000000000000 ] # a* - [ 0.000000000133370, 0.081661029235622, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.122702545303194 ] # c*unit_cell: lattice: - [ 12.245743279999999, -0.000000020000000, 0.000000000000000 ] # a - [ 0.000000020000000, 12.245743279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.149790189999999 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.662452730000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.337547270000000 ] mass: 204.383300 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.581282640000000, 0.733532610000000, 0.829510600000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.443476460000000, 0.359730760000000, 0.352588450000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.918717360000000, 0.766467390000000, 0.170489400000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.640269240000000, 0.443476460000000, 0.647411550000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.359730760000000, 0.556523540000000, 0.647411550000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.056523540000000, 0.140269240000000, 0.647411550000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.081282640000000, 0.233532610000000, 0.170489400000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.233532610000000, 0.918717360000000, 0.829510600000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.859730760000000, 0.056523540000000, 0.352588450000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.733532610000000, 0.418717360000000, 0.170489400000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.418717360000000, 0.266467390000000, 0.829510600000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.140269240000000, 0.943476460000000, 0.352588450000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.556523540000000, 0.640269240000000, 0.352588450000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.266467390000000, 0.581282640000000, 0.170489400000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.943476460000000, 0.859730760000000, 0.647411550000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.766467390000000, 0.081282640000000, 0.829510600000000 ] mass: 207.200000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.117229920000000, 0.709831690000000, 0.885124450000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.382770080000000, 0.790168310000000, 0.114875550000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.709831690000000, 0.882770080000000, 0.114875550000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.681833010000000, 0.882246590000000, 0.596506860000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.818166990000000, 0.617753410000000, 0.403493140000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.882246590000000, 0.318166990000000, 0.403493140000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.617229920000000, 0.209831690000000, 0.114875550000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.290168310000000, 0.117229920000000, 0.114875550000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.318166990000000, 0.117753410000000, 0.596506860000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.209831690000000, 0.382770080000000, 0.885124450000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.181833010000000, 0.382246590000000, 0.403493140000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.790168310000000, 0.617229920000000, 0.885124450000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.617753410000000, 0.181833010000000, 0.596506860000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.117753410000000, 0.681833010000000, 0.403493140000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.882770080000000, 0.290168310000000, 0.885124450000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.382246590000000, 0.818166990000000, 0.596506860000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.453640040000000, 0.391423090000000, 0.629871140000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.391423090000000, 0.546359960000000, 0.370128860000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.953640040000000, 0.891423090000000, 0.370128860000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.891423090000000, 0.046359960000000, 0.629871140000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.108576910000000, 0.953640040000000, 0.629871140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.608576910000000, 0.453640040000000, 0.370128860000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.546359960000000, 0.608576910000000, 0.629871140000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.046359960000000, 0.108576910000000, 0.370128860000000 ] mass: 15.999400 reduced_to: 44supercell: lattice: - [ 12.245743279999999, -0.000000020000000, 0.000000000000000 ] # a - [ 0.000000020000000, 12.245743279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.299580379999998 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.331226365000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.831226365000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.168773635000000 ] mass: 204.383300 reduced_to: 3 - symbol: Tl # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.668773635000000 ] mass: 204.383300 reduced_to: 3 - symbol: Pb # 5 coordinates: [ 0.581282640000000, 0.733532610000000, 0.414755300000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.581282640000000, 0.733532610000000, 0.914755300000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.443476460000000, 0.359730760000000, 0.176294225000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.443476460000000, 0.359730760000000, 0.676294225000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 9 coordinates: [ 0.918717360000000, 0.766467390000000, 0.085244700000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.918717360000000, 0.766467390000000, 0.585244700000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.640269240000000, 0.443476460000000, 0.323705775000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.640269240000000, 0.443476460000000, 0.823705775000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 13 coordinates: [ 0.359730760000000, 0.556523540000000, 0.323705775000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.359730760000000, 0.556523540000000, 0.823705775000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.056523540000000, 0.140269240000000, 0.323705775000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.056523540000000, 0.140269240000000, 0.823705775000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 17 coordinates: [ 0.081282640000000, 0.233532610000000, 0.085244700000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.081282640000000, 0.233532610000000, 0.585244700000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.233532610000000, 0.918717360000000, 0.414755300000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.233532610000000, 0.918717360000000, 0.914755300000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.859730760000000, 0.056523540000000, 0.176294225000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.859730760000000, 0.056523540000000, 0.676294225000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.733532610000000, 0.418717360000000, 0.085244700000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.733532610000000, 0.418717360000000, 0.585244700000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 25 coordinates: [ 0.418717360000000, 0.266467390000000, 0.414755300000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.418717360000000, 0.266467390000000, 0.914755300000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.140269240000000, 0.943476460000000, 0.176294225000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.140269240000000, 0.943476460000000, 0.676294225000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 29 coordinates: [ 0.556523540000000, 0.640269240000000, 0.176294225000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.556523540000000, 0.640269240000000, 0.676294225000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.266467390000000, 0.581282640000000, 0.085244700000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.266467390000000, 0.581282640000000, 0.585244700000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.943476460000000, 0.859730760000000, 0.323705775000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.943476460000000, 0.859730760000000, 0.823705775000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.766467390000000, 0.081282640000000, 0.414755300000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.766467390000000, 0.081282640000000, 0.914755300000000 ] mass: 207.200000 reduced_to: 35 - symbol: Br # 37 coordinates: [ 0.117229920000000, 0.709831690000000, 0.442562225000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.117229920000000, 0.709831690000000, 0.942562225000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.382770080000000, 0.790168310000000, 0.057437775000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.382770080000000, 0.790168310000000, 0.557437775000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 41 coordinates: [ 0.709831690000000, 0.882770080000000, 0.057437775000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.709831690000000, 0.882770080000000, 0.557437775000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.681833010000000, 0.882246590000000, 0.298253430000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.681833010000000, 0.882246590000000, 0.798253430000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 45 coordinates: [ 0.818166990000000, 0.617753410000000, 0.201746570000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.818166990000000, 0.617753410000000, 0.701746570000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.882246590000000, 0.318166990000000, 0.201746570000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.882246590000000, 0.318166990000000, 0.701746570000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 49 coordinates: [ 0.617229920000000, 0.209831690000000, 0.057437775000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.617229920000000, 0.209831690000000, 0.557437775000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.290168310000000, 0.117229920000000, 0.057437775000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.290168310000000, 0.117229920000000, 0.557437775000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 53 coordinates: [ 0.318166990000000, 0.117753410000000, 0.298253430000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.318166990000000, 0.117753410000000, 0.798253430000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 57 coordinates: [ 0.209831690000000, 0.382770080000000, 0.442562225000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.209831690000000, 0.382770080000000, 0.942562225000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.181833010000000, 0.382246590000000, 0.201746570000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.181833010000000, 0.382246590000000, 0.701746570000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 61 coordinates: [ 0.790168310000000, 0.617229920000000, 0.442562225000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.790168310000000, 0.617229920000000, 0.942562225000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.617753410000000, 0.181833010000000, 0.298253430000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 64 coordinates: [ 0.617753410000000, 0.181833010000000, 0.798253430000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 65 coordinates: [ 0.117753410000000, 0.681833010000000, 0.201746570000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.117753410000000, 0.681833010000000, 0.701746570000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.882770080000000, 0.290168310000000, 0.442562225000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.882770080000000, 0.290168310000000, 0.942562225000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 69 coordinates: [ 0.382246590000000, 0.818166990000000, 0.298253430000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.382246590000000, 0.818166990000000, 0.798253430000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 71 - 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