# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21da3b24-8c69-4537-94c6-77ce2f578e02/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 Tl3Cd2I7 / Pbam (55) / materials id 28432](https://mdr.nims.go.jp/datasets/37eade71-3eef-484b-87fc-2b1ca728c551) ## 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: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 13.265133210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.659448270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.499096900000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.221862640000000, 0.895915780000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.778137360000000, 0.104084220000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.278137360000000, 0.395915780000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.721862640000000, 0.604084220000000, 0.500000000000000 ] mass: 112.411000 - symbol: I # 5 coordinates: [ 0.350414760000000, 0.298972980000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.649585240000000, 0.701027020000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.149585240000000, 0.798972980000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.850414760000000, 0.201027020000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.700324030000000, 0.929042340000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.299675970000000, 0.070957660000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.200324030000000, 0.570957660000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.799675970000000, 0.429042340000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.925071060000000, 0.679670060000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.074928940000000, 0.320329940000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.425071060000000, 0.820329940000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.574928940000000, 0.179670060000000, 0.500000000000000 ] mass: 126.904470 - symbol: Tl # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 21 coordinates: [ 0.613226800000000, 0.353043740000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 22 coordinates: [ 0.386773200000000, 0.646956260000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 23 coordinates: [ 0.113226800000000, 0.146956260000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 24 coordinates: [ 0.886773200000000, 0.853043740000000, 0.000000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.075385598031247, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.068215391301354, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.222266828705112 ] # c*unit_cell: lattice: - [ 13.265133210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.659448270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.499096900000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.221862640000000, 0.895915780000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.778137360000000, 0.104084220000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.278137360000000, 0.395915780000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.721862640000000, 0.604084220000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.350414760000000, 0.298972980000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.649585240000000, 0.701027020000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.149585240000000, 0.798972980000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.850414760000000, 0.201027020000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.700324030000000, 0.929042340000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.299675970000000, 0.070957660000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.200324030000000, 0.570957660000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.799675970000000, 0.429042340000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.925071060000000, 0.679670060000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.074928940000000, 0.320329940000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.425071060000000, 0.820329940000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.574928940000000, 0.179670060000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 18 - symbol: Tl # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 20 - symbol: Tl # 21 coordinates: [ 0.613226800000000, 0.353043740000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.386773200000000, 0.646956260000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 22 - symbol: Tl # 23 coordinates: [ 0.113226800000000, 0.146956260000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 23 - symbol: Tl # 24 coordinates: [ 0.886773200000000, 0.853043740000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 24supercell: lattice: - [ 13.265133210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.659448270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.996387599999998 ] # c points: - symbol: Cd # 1 coordinates: [ 0.221862640000000, 0.895915780000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.221862640000000, 0.895915780000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.221862640000000, 0.895915780000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.221862640000000, 0.895915780000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.778137360000000, 0.104084220000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.778137360000000, 0.104084220000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.778137360000000, 0.104084220000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.778137360000000, 0.104084220000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.278137360000000, 0.395915780000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.278137360000000, 0.395915780000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.278137360000000, 0.395915780000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.278137360000000, 0.395915780000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.721862640000000, 0.604084220000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.721862640000000, 0.604084220000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.721862640000000, 0.604084220000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.721862640000000, 0.604084220000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: I # 17 coordinates: [ 0.350414760000000, 0.298972980000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.350414760000000, 0.298972980000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.350414760000000, 0.298972980000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 20 coordinates: [ 0.350414760000000, 0.298972980000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 21 coordinates: [ 0.649585240000000, 0.701027020000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.649585240000000, 0.701027020000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.649585240000000, 0.701027020000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 24 coordinates: [ 0.649585240000000, 0.701027020000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 25 coordinates: [ 0.149585240000000, 0.798972980000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.149585240000000, 0.798972980000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.149585240000000, 0.798972980000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.149585240000000, 0.798972980000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.850414760000000, 0.201027020000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.850414760000000, 0.201027020000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.850414760000000, 0.201027020000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.850414760000000, 0.201027020000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.700324030000000, 0.929042340000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.700324030000000, 0.929042340000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.700324030000000, 0.929042340000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.700324030000000, 0.929042340000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.299675970000000, 0.070957660000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.299675970000000, 0.070957660000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.299675970000000, 0.070957660000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.299675970000000, 0.070957660000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.200324030000000, 0.570957660000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.200324030000000, 0.570957660000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.200324030000000, 0.570957660000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.200324030000000, 0.570957660000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.799675970000000, 0.429042340000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.799675970000000, 0.429042340000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.799675970000000, 0.429042340000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.799675970000000, 0.429042340000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.925071060000000, 0.679670060000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.925071060000000, 0.679670060000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.925071060000000, 0.679670060000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.925071060000000, 0.679670060000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.074928940000000, 0.320329940000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.074928940000000, 0.320329940000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.074928940000000, 0.320329940000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.074928940000000, 0.320329940000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.425071060000000, 0.820329940000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.425071060000000, 0.820329940000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.425071060000000, 0.820329940000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.425071060000000, 0.820329940000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.574928940000000, 0.179670060000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.574928940000000, 0.179670060000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.574928940000000, 0.179670060000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.574928940000000, 0.179670060000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 69 - symbol: Tl # 73 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 74 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 77 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 77 - symbol: Tl # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 77 - symbol: Tl # 79 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 77 - symbol: Tl # 80 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 77 - symbol: Tl # 81 coordinates: [ 0.613226800000000, 0.353043740000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 82 coordinates: [ 0.613226800000000, 0.353043740000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 83 coordinates: [ 0.613226800000000, 0.353043740000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 84 coordinates: [ 0.613226800000000, 0.353043740000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 85 coordinates: [ 0.386773200000000, 0.646956260000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 86 coordinates: [ 0.386773200000000, 0.646956260000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 87 coordinates: [ 0.386773200000000, 0.646956260000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 88 coordinates: [ 0.386773200000000, 0.646956260000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 89 coordinates: [ 0.113226800000000, 0.146956260000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 90 coordinates: [ 0.113226800000000, 0.146956260000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 91 coordinates: [ 0.113226800000000, 0.146956260000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 92 coordinates: [ 0.113226800000000, 0.146956260000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 93 coordinates: [ 0.886773200000000, 0.853043740000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 93 - symbol: Tl # 94 coordinates: [ 0.886773200000000, 0.853043740000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 93 - symbol: Tl # 95 coordinates: [ 0.886773200000000, 0.853043740000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 93 - symbol: Tl # 96 coordinates: [ 0.886773200000000, 0.853043740000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 93born_effective_charge:- # 1 (Cd) - [ 2.773491710000000, -0.260981980000000, 0.000000000000000 ] - [ -0.273113900000000, 2.347826180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.307675930000000 ]- # 2 (Cd) - [ 2.773491710000000, -0.260981980000000, 0.000000000000000 ] - [ -0.273113900000000, 2.347826180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.307675930000000 ]- # 3 (Cd) - [ 2.773491710000000, 0.260981980000000, 0.000000000000000 ] - [ 0.273113900000000, 2.347826180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.307675930000000 ]- # 4 (Cd) - [ 2.773491710000000, 0.260981980000000, 0.000000000000000 ] - [ 0.273113900000000, 2.347826180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.307675930000000 ]- # 5 (I) - [ -1.250325260000000, -0.050940010000000, 0.000000000000000 ] - [ -0.086150940000000, -0.927946430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.983575310000000 ]- # 6 (I) - [ -1.250325260000000, -0.050940010000000, 0.000000000000000 ] - [ -0.086150940000000, -0.927946430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.983575310000000 ]- # 7 (I) - [ -1.250325260000000, 0.050940010000000, 0.000000000000000 ] - [ 0.086150940000000, -0.927946430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.983575310000000 ]- # 8 (I) - [ -1.250325260000000, 0.050940010000000, 0.000000000000000 ] - [ 0.086150940000000, -0.927946430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.983575310000000 ]- # 9 (I) - [ -2.233439390000000, 0.085912450000000, 0.000000000000000 ] - [ 0.156198740000000, -1.996693460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.714894830000000 ]- # 10 (I) - [ -2.233439390000000, -0.085912450000000, 0.000000000000000 ] - [ -0.156198740000000, -1.996693460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.714894830000000 ]- # 11 (I) - [ -1.835928010000000, 0.271053900000000, 0.000000000000000 ] - [ 0.241179500000000, -1.515779810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.375113850000000 ]- # 12 (I) - [ -1.835928010000000, 0.271053900000000, 0.000000000000000 ] - [ 0.241179500000000, -1.515779810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.375113850000000 ]- # 13 (I) - [ -1.835928010000000, -0.271053900000000, 0.000000000000000 ] - [ -0.241179500000000, -1.515779810000000, 0.000000000000000 ] - 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