# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28cb9530-9e3d-441b-bf8b-4170d0a1339a/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 Pb3(BrO)2 / Pnma (62) / materials id 505284](https://mdr.nims.go.jp/datasets/661d5c63-5c74-4c57-9a7e-ce753038226c) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.174067010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.871183770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.798161270000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.079760790000000, 0.750000000000000, 0.077479210000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.920239210000000, 0.250000000000000, 0.922520790000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.420239210000000, 0.250000000000000, 0.577479210000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.579760790000000, 0.750000000000000, 0.422520790000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.287492330000000, 0.750000000000000, 0.363191640000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.712507670000000, 0.250000000000000, 0.636808360000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.212507670000000, 0.250000000000000, 0.863191640000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.787492330000000, 0.750000000000000, 0.136808360000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.556123600000000, 0.750000000000000, 0.791121990000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.443876400000000, 0.250000000000000, 0.208878010000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.943876400000000, 0.250000000000000, 0.291121990000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.056123600000000, 0.750000000000000, 0.708878010000000 ] mass: 207.200000 - symbol: Br # 13 coordinates: [ 0.370571330000000, 0.750000000000000, 0.074335770000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.629428670000000, 0.250000000000000, 0.925664230000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.129428670000000, 0.250000000000000, 0.574335770000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.870571330000000, 0.750000000000000, 0.425664230000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.809140080000000, 0.750000000000000, 0.807022760000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.190859920000000, 0.250000000000000, 0.192977240000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.690859920000000, 0.250000000000000, 0.307022760000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.309140080000000, 0.750000000000000, 0.692977240000000 ] mass: 79.904000 - symbol: O # 21 coordinates: [ 0.423331510000000, 0.496202220000000, 0.387530410000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.576668490000000, 0.996202220000000, 0.612469590000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.076668490000000, 0.503797780000000, 0.887530410000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.923331510000000, 0.003797780000000, 0.112469590000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.576668490000000, 0.503797780000000, 0.612469590000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.423331510000000, 0.003797780000000, 0.387530410000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.923331510000000, 0.496202220000000, 0.112469590000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.076668490000000, 0.996202220000000, 0.887530410000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.082141818274746, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.170323403111601, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.102059965379606 ] # c*unit_cell: lattice: - [ 12.174067010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.871183770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.798161270000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.079760790000000, 0.750000000000000, 0.077479210000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.920239210000000, 0.250000000000000, 0.922520790000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.420239210000000, 0.250000000000000, 0.577479210000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.579760790000000, 0.750000000000000, 0.422520790000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.287492330000000, 0.750000000000000, 0.363191640000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.712507670000000, 0.250000000000000, 0.636808360000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.212507670000000, 0.250000000000000, 0.863191640000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.787492330000000, 0.750000000000000, 0.136808360000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.556123600000000, 0.750000000000000, 0.791121990000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.443876400000000, 0.250000000000000, 0.208878010000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.943876400000000, 0.250000000000000, 0.291121990000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.056123600000000, 0.750000000000000, 0.708878010000000 ] mass: 207.200000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.370571330000000, 0.750000000000000, 0.074335770000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.629428670000000, 0.250000000000000, 0.925664230000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.129428670000000, 0.250000000000000, 0.574335770000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.870571330000000, 0.750000000000000, 0.425664230000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.809140080000000, 0.750000000000000, 0.807022760000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.190859920000000, 0.250000000000000, 0.192977240000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.690859920000000, 0.250000000000000, 0.307022760000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.309140080000000, 0.750000000000000, 0.692977240000000 ] mass: 79.904000 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.423331510000000, 0.496202220000000, 0.387530410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.576668490000000, 0.996202220000000, 0.612469590000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.076668490000000, 0.503797780000000, 0.887530410000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.923331510000000, 0.003797780000000, 0.112469590000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.576668490000000, 0.503797780000000, 0.612469590000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.423331510000000, 0.003797780000000, 0.387530410000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.923331510000000, 0.496202220000000, 0.112469590000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.076668490000000, 0.996202220000000, 0.887530410000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 12.174067010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.742367540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.596322539999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.079760790000000, 0.375000000000000, 0.038739605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.079760790000000, 0.875000000000000, 0.038739605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.079760790000000, 0.375000000000000, 0.538739605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.079760790000000, 0.875000000000000, 0.538739605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.920239210000000, 0.125000000000000, 0.461260395000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.920239210000000, 0.625000000000000, 0.461260395000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.920239210000000, 0.125000000000000, 0.961260395000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.920239210000000, 0.625000000000000, 0.961260395000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.420239210000000, 0.125000000000000, 0.288739605000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.420239210000000, 0.625000000000000, 0.288739605000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.420239210000000, 0.125000000000000, 0.788739605000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.420239210000000, 0.625000000000000, 0.788739605000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.579760790000000, 0.375000000000000, 0.211260395000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.579760790000000, 0.875000000000000, 0.211260395000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.579760790000000, 0.375000000000000, 0.711260395000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.579760790000000, 0.875000000000000, 0.711260395000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.287492330000000, 0.375000000000000, 0.181595820000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.287492330000000, 0.875000000000000, 0.181595820000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.287492330000000, 0.375000000000000, 0.681595820000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.287492330000000, 0.875000000000000, 0.681595820000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.712507670000000, 0.125000000000000, 0.318404180000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.712507670000000, 0.625000000000000, 0.318404180000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.712507670000000, 0.125000000000000, 0.818404180000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.712507670000000, 0.625000000000000, 0.818404180000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.212507670000000, 0.125000000000000, 0.431595820000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.212507670000000, 0.625000000000000, 0.431595820000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.212507670000000, 0.125000000000000, 0.931595820000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.212507670000000, 0.625000000000000, 0.931595820000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.787492330000000, 0.375000000000000, 0.068404180000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.787492330000000, 0.875000000000000, 0.068404180000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.787492330000000, 0.375000000000000, 0.568404180000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.787492330000000, 0.875000000000000, 0.568404180000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 33 coordinates: [ 0.556123600000000, 0.375000000000000, 0.395560995000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.556123600000000, 0.875000000000000, 0.395560995000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.556123600000000, 0.375000000000000, 0.895560995000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.556123600000000, 0.875000000000000, 0.895560995000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.443876400000000, 0.125000000000000, 0.104439005000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.443876400000000, 0.625000000000000, 0.104439005000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.443876400000000, 0.125000000000000, 0.604439005000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.443876400000000, 0.625000000000000, 0.604439005000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.943876400000000, 0.125000000000000, 0.145560995000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.943876400000000, 0.625000000000000, 0.145560995000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.943876400000000, 0.125000000000000, 0.645560995000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 44 coordinates: [ 0.943876400000000, 0.625000000000000, 0.645560995000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 45 coordinates: [ 0.056123600000000, 0.375000000000000, 0.354439005000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.056123600000000, 0.875000000000000, 0.354439005000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.056123600000000, 0.375000000000000, 0.854439005000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 48 coordinates: [ 0.056123600000000, 0.875000000000000, 0.854439005000000 ] mass: 207.200000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.370571330000000, 0.375000000000000, 0.037167885000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.370571330000000, 0.875000000000000, 0.037167885000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.370571330000000, 0.375000000000000, 0.537167885000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.370571330000000, 0.875000000000000, 0.537167885000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.629428670000000, 0.125000000000000, 0.462832115000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.629428670000000, 0.625000000000000, 0.462832115000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.629428670000000, 0.125000000000000, 0.962832115000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.629428670000000, 0.625000000000000, 0.962832115000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.129428670000000, 0.125000000000000, 0.287167885000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.129428670000000, 0.625000000000000, 0.287167885000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.129428670000000, 0.125000000000000, 0.787167885000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.129428670000000, 0.625000000000000, 0.787167885000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.870571330000000, 0.375000000000000, 0.212832115000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.870571330000000, 0.875000000000000, 0.212832115000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.870571330000000, 0.375000000000000, 0.712832115000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.870571330000000, 0.875000000000000, 0.712832115000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.809140080000000, 0.375000000000000, 0.403511380000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.809140080000000, 0.875000000000000, 0.403511380000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.809140080000000, 0.375000000000000, 0.903511380000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.809140080000000, 0.875000000000000, 0.903511380000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.190859920000000, 0.125000000000000, 0.096488620000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.190859920000000, 0.625000000000000, 0.096488620000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.190859920000000, 0.125000000000000, 0.596488620000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.190859920000000, 0.625000000000000, 0.596488620000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.690859920000000, 0.125000000000000, 0.153511380000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.690859920000000, 0.625000000000000, 0.153511380000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.690859920000000, 0.125000000000000, 0.653511380000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.690859920000000, 0.625000000000000, 0.653511380000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.309140080000000, 0.375000000000000, 0.346488620000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.309140080000000, 0.875000000000000, 0.346488620000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.309140080000000, 0.375000000000000, 0.846488620000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.309140080000000, 0.875000000000000, 0.846488620000000 ] mass: 79.904000 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.423331510000000, 0.248101110000000, 0.193765205000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.423331510000000, 0.748101110000000, 0.193765205000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.423331510000000, 0.248101110000000, 0.693765205000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.423331510000000, 0.748101110000000, 0.693765205000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.576668490000000, 0.498101110000000, 0.306234795000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.576668490000000, 0.998101110000000, 0.306234795000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.576668490000000, 0.498101110000000, 0.806234795000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.576668490000000, 0.998101110000000, 0.806234795000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.076668490000000, 0.251898890000000, 0.443765205000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.076668490000000, 0.751898890000000, 0.443765205000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.076668490000000, 0.251898890000000, 0.943765205000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.076668490000000, 0.751898890000000, 0.943765205000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.923331510000000, 0.001898890000000, 0.056234795000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.923331510000000, 0.501898890000000, 0.056234795000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.923331510000000, 0.001898890000000, 0.556234795000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.923331510000000, 0.501898890000000, 0.556234795000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.576668490000000, 0.251898890000000, 0.306234795000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.576668490000000, 0.751898890000000, 0.306234795000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.576668490000000, 0.251898890000000, 0.806234795000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.576668490000000, 0.751898890000000, 0.806234795000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.423331510000000, 0.001898890000000, 0.193765205000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.423331510000000, 0.501898890000000, 0.193765205000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.423331510000000, 0.001898890000000, 0.693765205000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.423331510000000, 0.501898890000000, 0.693765205000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.923331510000000, 0.248101110000000, 0.056234795000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.923331510000000, 0.748101110000000, 0.056234795000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.923331510000000, 0.248101110000000, 0.556234795000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.923331510000000, 0.748101110000000, 0.556234795000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.076668490000000, 0.498101110000000, 0.443765205000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.076668490000000, 0.998101110000000, 0.443765205000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.076668490000000, 0.498101110000000, 0.943765205000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.076668490000000, 0.998101110000000, 0.943765205000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Pb) - [ 2.940637070000000, 0.000000000000000, -0.193720480000000 ] - [ 0.000000000000000, 3.710183280000000, 0.000000000000000 ] - [ -0.230247420000000, 0.000000000000000, 2.549475670000000 ]- # 2 (Pb) - [ 2.940637070000000, 0.000000000000000, -0.193720480000000 ] - [ 0.000000000000000, 3.710183280000000, 0.000000000000000 ] - [ -0.230247420000000, 0.000000000000000, 2.549475670000000 ]- # 3 (Pb) - [ 2.940637070000000, 0.000000000000000, 0.193720480000000 ] - [ 0.000000000000000, 3.710183280000000, 0.000000000000000 ] - [ 0.230247420000000, 0.000000000000000, 2.549475670000000 ]- # 4 (Pb) - [ 2.940637070000000, 0.000000000000000, 0.193720480000000 ] - [ 0.000000000000000, 3.710183280000000, 0.000000000000000 ] - [ 0.230247420000000, 0.000000000000000, 2.549475670000000 ]- # 5 (Pb) - [ 2.544437920000000, 0.000000000000000, 0.153618880000000 ] - [ 0.000000000000000, 3.278227280000000, 0.000000000000000 ] - [ 0.402544280000000, 0.000000000000000, 3.086293280000000 ]- # 6 (Pb) - [ 2.544437920000000, 0.000000000000000, 0.153618880000000 ] - [ 0.000000000000000, 3.278227280000000, 0.000000000000000 ] - [ 0.402544280000000, 0.000000000000000, 3.086293280000000 ]- # 7 (Pb) - [ 2.544437920000000, 0.000000000000000, -0.153618880000000 ] - [ 0.000000000000000, 3.278227280000000, 0.000000000000000 ] - [ -0.402544280000000, 0.000000000000000, 3.086293280000000 ]- # 8 (Pb) - [ 2.544437920000000, 0.000000000000000, -0.153618880000000 ] - [ 0.000000000000000, 3.278227280000000, 0.000000000000000 ] - [ -0.402544280000000, 0.000000000000000, 3.086293280000000 ]- # 9 (Pb) - [ 3.153695370000000, 0.000000000000000, 0.353304060000000 ] - [ 0.000000000000000, 3.361982950000000, 0.000000000000000 ] - [ 0.232443970000000, 0.000000000000000, 3.045075000000000 ]- # 10 (Pb) - [ 3.153695370000000, 0.000000000000000, 0.353304060000000 ] - [ 0.000000000000000, 3.361982950000000, 0.000000000000000 ] - [ 0.232443970000000, 0.000000000000000, 3.045075000000000 ]- # 11 (Pb) - [ 3.153695370000000, 0.000000000000000, -0.353304060000000 ] - [ 0.000000000000000, 3.361982950000000, 0.000000000000000 ] - [ -0.232443970000000, 0.000000000000000, 3.045075000000000 ]- # 12 (Pb) - [ 3.153695370000000, 0.000000000000000, -0.353304060000000 ] - [ 0.000000000000000, 3.361982950000000, 0.000000000000000 ] - [ -0.232443970000000, 0.000000000000000, 3.045075000000000 ]- # 13 (Br) - [ -1.390848390000000, 0.000000000000000, 0.159560960000000 ] - [ 0.000000000000000, -1.785074880000000, 0.000000000000000 ] - [ 0.305110330000000, 0.000000000000000, -2.196003620000000 ]- # 14 (Br) - [ -1.390848390000000, 0.000000000000000, 0.159560960000000 ] - [ 0.000000000000000, -1.785074880000000, 0.000000000000000 ] - [ 0.305110330000000, 0.000000000000000, -2.196003620000000 ]- # 15 (Br) - [ -1.390848390000000, 0.000000000000000, -0.159560960000000 ] - [ 0.000000000000000, -1.785074880000000, 0.000000000000000 ] - [ -0.305110330000000, 0.000000000000000, -2.196003620000000 ]- # 16 (Br) - 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